TagList 7311if diego sanchez Ea27c Amount [g(FW)] (keep empty) 0.0596 0.0634 0.0631 0.0609 0.0626 0.0617 0.0602 0.0601 0.0622 NA 0.0591 0.0627 0.0598 0.0614 0.061 0.0615 0.0626 0.0615 0.06 0.0601 0.0618 0.0607 0.0612 0.0611 0.06 NA NA 0.059 0.0614 0.0623 0.0622 NA 0.063 0.0625 0.0602 0.0629 0.0623 0.0609 0.0626 0.0595 0.062 0.0614 0.0607 0.0627 0.062 0.0623 0.0601 NA 0.0613 0.0603 0.0614 NA 0.0599 0.061 0.0611 0.0603 0.0625 0.0597 0.061 NA 0.0592 0.0628 0.0592 0.0618 0.0599 0.0614 0.0618 NA 0.0609 0.0581 0.0633 0.0636 NA 0.0612 0.0635 0.0607 0.0598 0.0607 0.0606 0.059 NA 0.062 0.0619 NA 0.0609 0.0609 0.0592 0.0618 0.0608 0.0614 0.0608 0.0623 0.0621 0.0625 user dbtest Amount injected [g(FW)] (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA date 3/10/2026 10:07:02 AM Amount ISTD ISOASCORBATE [mg] (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Amount ISTD RIBITOL [mg] (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA BOTTLE (keep empty) 61 94 17 30 37 58 89 95 104 55 103 77 12 102 60 91 100 44 99 76 27 59 68 14 92 56 51 22 41 33 72 3 11 46 7 64 90 43 87 9 65 69 18 74 32 57 8 85 38 42 24 6 16 71 26 63 88 28 70 5 62 13 97 93 45 98 36 4 20 101 96 75 84 31 23 25 78 47 21 39 107 15 48 83 66 67 86 40 29 35 19 73 10 34 Chromatogram-Name 7313if_9 7317if_14 7311if_17 7311if_30 7311if_37 7313if_6 7317if_9 7317if_15 7317if_24 7313if_3 7317if_23 7313if_25 7311if_12 7317if_22 7313if_8 7317if_11 7317if_20 7311if_44 7317if_19 7313if_24 7311if_27 7313if_7 7313if_16 7311if_14 7317if_12 7313if_4 7311if_51 7311if_22 7311if_41 7311if_33 7313if_20 7311if_3 7311if_11 7311if_46 7311if_7 7313if_12 7317if_10 7311if_43 7317if_7 7311if_9 7313if_13 7313if_17 7311if_18 7313if_22 7311if_32 7313if_5 7311if_8 7317if_5 7311if_38 7311if_42 7311if_24 7311if_6 7311if_16 7313if_19 7311if_26 7313if_11 7317if_8 7311if_28 7313if_18 7311if_5 7313if_10 7311if_13 7317if_17 7317if_13 7311if_45 7317if_18 7311if_36 7311if_4 7311if_20 7317if_21 7317if_16 7313if_23 7317if_4 7311if_31 7311if_23 7311if_25 7313if_26 7311if_47 7311if_21 7311if_39 7317if_27 7311if_15 7311if_48 7317if_3 7313if_14 7313if_15 7317if_6 7311if_40 7311if_29 7311if_35 7311if_19 7313if_21 7311if_10 7311if_34 Comment Experiment NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Comment meassurement NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA reihenfolge???? NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA change chemicals NA NA NA NA NA Comment meassurement2 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA CONDITIONS (keep empty) 52 18 61 44 69 64 11 36 66 mm 84 47 55 78 70 5 42 45 60 53 38 76 34 31 24 b mm 80 39 8 65 mm 25 21 1 40 23 51 35 13 22 16 19 77 20 82 79 b 74 33 68 b 43 83 56 58 17 32 4 b 46 37 48 6 63 30 15 b 7 72 54 71 b 62 14 26 29 75 2 27 mm 49 9 mm 28 10 41 57 50 81 73 59 67 3 Cultivation (greenhouse, fiel, phytothron.....) greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA NA greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse Department_GMO_ID NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Experiment 7313 7317 7311 7311 7311 7313 7317 7317 7317 7313 7317 7313 7311 7317 7313 7317 7317 7311 7317 7313 7311 7313 7313 7311 7317 7313 7311 7311 7311 7311 7313 7311 7311 7311 7311 7313 7317 7311 7317 7311 7313 7313 7311 7313 7311 7313 7311 7317 7311 7311 7311 7311 7311 7313 7311 7313 7317 7311 7313 7311 7313 7311 7317 7317 7311 7317 7311 7311 7311 7317 7317 7313 7317 7311 7311 7311 7313 7311 7311 7311 7317 7311 7311 7317 7313 7313 7317 7311 7311 7311 7311 7313 7311 7311 Experimentator (your name) Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Expression_Strength_Ranking NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA GC-Method varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow GMO_ID NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA GMO_Name NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA GMO_Remark NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Group (working group) AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka Line_Name NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA MS-Method varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 Optic-Method test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test Organ_Name shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA NA shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot NA shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot RAWNAME 7313if_9 7317if_14 7311if_17 7311if_30 7311if_37 7313if_6 7317if_9 7317if_15 7317if_24 7313if_3 7317if_23 7313if_25 7311if_12 7317if_22 7313if_8 7317if_11 7317if_20 7311if_44 7317if_19 7313if_24 7311if_27 7313if_7 7313if_16 7311if_14 7317if_12 7313if_4 7311if_51 7311if_22 7311if_41 7311if_33 7313if_20 7311if_3 7311if_11 7311if_46 7311if_7 7313if_12 7317if_10 7311if_43 7317if_7 7311if_9 7313if_13 7313if_17 7311if_18 7313if_22 7311if_32 7313if_5 7311if_8 7317if_5 7311if_38 7311if_42 7311if_24 7311if_6 7311if_16 7313if_19 7311if_26 7313if_11 7317if_8 7311if_28 7313if_18 7311if_5 7313if_10 7311if_13 7317if_17 7317if_13 7311if_45 7317if_18 7311if_36 7311if_4 7311if_20 7317if_21 7317if_16 7313if_23 7317if_4 7311if_31 7311if_23 7311if_25 7313if_26 7311if_47 7311if_21 7311if_39 7317if_27 7311if_15 7311if_48 7317if_3 7313if_14 7313if_15 7317if_6 7311if_40 7311if_29 7311if_35 7311if_19 7313if_21 7311if_10 7311if_34 RAWNAME (keep empty) 7313if_9 7317if_14 7311if_17 7311if_30 7311if_37 7313if_6 7317if_9 7317if_15 7317if_24 7313if_3 7317if_23 7313if_25 7311if_12 7317if_22 7313if_8 7317if_11 7317if_20 7311if_44 7317if_19 7313if_24 7311if_27 7313if_7 7313if_16 7311if_14 7317if_12 7313if_4 7311if_51 7311if_22 7311if_41 7311if_33 7313if_20 7311if_3 7311if_11 7311if_46 7311if_7 7313if_12 7317if_10 7311if_43 7317if_7 7311if_9 7313if_13 7313if_17 7311if_18 7313if_22 7311if_32 7313if_5 7311if_8 7317if_5 7311if_38 7311if_42 7311if_24 7311if_6 7311if_16 7313if_19 7311if_26 7313if_11 7317if_8 7311if_28 7313if_18 7311if_5 7313if_10 7311if_13 7317if_17 7317if_13 7311if_45 7317if_18 7311if_36 7311if_4 7311if_20 7317if_21 7317if_16 7313if_23 7317if_4 7311if_31 7311if_23 7311if_25 7313if_26 7311if_47 7311if_21 7311if_39 7317if_27 7311if_15 7311if_48 7317if_3 7313if_14 7313if_15 7317if_6 7311if_40 7311if_29 7311if_35 7311if_19 7313if_21 7311if_10 7311if_34 Remark (to treatment, short description) Ctrol Ctrol Ctrol Salt stress Salt stress Ctrol Salt stress Salt stress Ctrol NA Salt stress Salt stress Salt stress Ctrol Salt stress Ctrol Ctrol Salt stress Salt stress Ctrol Ctrol Ctrol Salt stress Salt stress Salt stress NA NA Salt stress Ctrol Salt stress Ctrol NA Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Salt stress Salt stress NA Ctrol Salt stress Salt stress NA Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Ctrol NA Salt stress Ctrol Salt stress Ctrol Ctrol Ctrol Ctrol NA Salt stress Salt stress Ctrol Salt stress NA Ctrol Ctrol Ctrol Ctrol Ctrol Ctrol Ctrol NA Ctrol Salt stress NA Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Salt stress Ctrol ReplicaGroupId Ctrol Filicaulis Ctrol Lj_MG20 Ctrol Corniculatus Salt Lj_Gifu Salt Corniculatus Ctrol Corniculatus Salt Uliginosus Salt Glaber Ctrol Corniculatus multi mix Salt Burtii Salt Lj_Gifu Salt Filicaulis Ctrol Burtii Salt Corniculatus Ctrol Uliginosus Ctrol Lj_Gifu Salt Lj_Gifu Salt Filicaulis Ctrol Filicaulis Ctrol Lj_Gifu Ctrol Burtii Salt Glaber Salt Glaber Salt Lj_MG20 blank multi mix Salt Burtii Ctrol Lj_Gifu Salt Uliginosus Ctrol Corniculatus multi mix Ctrol Glaber Salt Lj_MG20 Ctrol Uliginosus Ctrol Lj_Gifu Salt Lj_MG20 Ctrol Filicaulis Salt Glaber Ctrol Lj_MG20 Salt Lj_MG20 Ctrol Lj_MG20 Salt Lj_MG20 Ctrol Burtii Salt Lj_MG20 Salt Burtii Salt Burtii blank Ctrol Burtii Salt Glaber Salt Corniculatus blank Salt Lj_Gifu Salt Burtii Salt Filicaulis Salt Filicaulis Ctrol Lj_MG20 Salt Glaber Ctrol Uliginosus blank Salt Lj_Gifu Ctrol Lj_Gifu Salt Lj_Gifu Ctrol Uliginosus Ctrol Corniculatus Ctrol Glaber Ctrol Lj_MG20 blank Salt Uliginosus Salt Corniculatus Ctrol Filicaulis Salt Corniculatus blank Ctrol Corniculatus Ctrol Lj_MG20 Ctrol Glaber Ctrol Glaber Ctrol Burtii Ctrol Uliginosus Ctrol Glaber multi mix Ctrol Filicaulis Salt Uliginosus multi mix Ctrol Glaber Salt Uliginosus Ctrol Lj_Gifu Salt Filicaulis Ctrol Filicaulis Salt Burtii Ctrol Burtii Salt Filicaulis Salt Corniculatus Ctrol Uliginosus SAMPID (polar, lipid, mixed phase) POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI Sample-Method V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos ende 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos ende 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 SAMPTEXT Ctrol Filicaulis Ctrol Lj_MG20 Ctrol Corniculatus Salt Lj_Gifu Salt Corniculatus Ctrol Corniculatus Salt Uliginosus Salt Glaber Ctrol Corniculatus multi mix Salt Burtii Salt Lj_Gifu Salt Filicaulis Ctrol Burtii Salt Corniculatus Ctrol Uliginosus Ctrol Lj_Gifu Salt Lj_Gifu Salt Filicaulis Ctrol Filicaulis Ctrol Lj_Gifu Ctrol Burtii Salt Glaber Salt Glaber Salt Lj_MG20 blank multi mix Salt Burtii Ctrol Lj_Gifu Salt Uliginosus Ctrol Corniculatus multi mix Ctrol Glaber Salt Lj_MG20 Ctrol Uliginosus Ctrol Lj_Gifu Salt Lj_MG20 Ctrol Filicaulis Salt Glaber Ctrol Lj_MG20 Salt Lj_MG20 Ctrol Lj_MG20 Salt Lj_MG20 Ctrol Burtii Salt Lj_MG20 Salt Burtii Salt Burtii blank Ctrol Burtii Salt Glaber Salt Corniculatus blank Salt Lj_Gifu Salt Burtii Salt Filicaulis Salt Filicaulis Ctrol Lj_MG20 Salt Glaber Ctrol Uliginosus blank Salt Lj_Gifu Ctrol Lj_Gifu Salt Lj_Gifu Ctrol Uliginosus Ctrol Corniculatus Ctrol Glaber Ctrol Lj_MG20 blank Salt Uliginosus Salt Corniculatus Ctrol Filicaulis Salt Corniculatus blank Ctrol Corniculatus Ctrol Lj_MG20 Ctrol Glaber Ctrol Glaber Ctrol Burtii Ctrol Uliginosus Ctrol Glaber multi mix Ctrol Filicaulis Salt Uliginosus multi mix Ctrol Glaber Salt Uliginosus Ctrol Lj_Gifu Salt Filicaulis Ctrol Filicaulis Salt Burtii Ctrol Burtii Salt Filicaulis Salt Corniculatus Ctrol Uliginosus SAMPTEXT (short differentiation to other samples) Ctrol Filicaulis_4 Ctrol Lj_MG20_6 Ctrol Corniculatus_1 Salt Lj_Gifu_2 Salt Corniculatus_3 Ctrol Corniculatus_4 Salt Uliginosus_5 Salt Glaber_6 Ctrol Corniculatus_6 multi mix Salt Burtii_6 Salt Lj_Gifu_5 Salt Filicaulis_1 Ctrol Burtii_6 Salt Corniculatus_4 Ctrol Uliginosus_5 Ctrol Lj_Gifu_6 Salt Lj_Gifu_3 Salt Filicaulis_6 Ctrol Filicaulis_5 Ctrol Lj_Gifu_2 Ctrol Burtii_4 Salt Glaber_4 Salt Glaber_1 Salt Lj_MG20_6 blank multi mix Salt Burtii_2 Ctrol Lj_Gifu_3 Salt Uliginosus_2 Ctrol Corniculatus_5 multi mix Ctrol Glaber_1 Salt Lj_MG20_3 Ctrol Uliginosus_1 Ctrol Lj_Gifu_4 Salt Lj_MG20_5 Ctrol Filicaulis_3 Salt Glaber_5 Ctrol Lj_MG20_1 Salt Lj_MG20_4 Ctrol Lj_MG20_4 Salt Lj_MG20_1 Ctrol Burtii_5 Salt Lj_MG20_2 Salt Burtii_4 Salt Burtii_1 blank Ctrol Burtii_2 Salt Glaber_3 Salt Corniculatus_2 blank Salt Lj_Gifu_1 Salt Burtii_5 Salt Filicaulis_2 Salt Filicaulis_4 Ctrol Lj_MG20_5 Salt Glaber_2 Ctrol Uliginosus_4 blank Salt Lj_Gifu_4 Ctrol Lj_Gifu_1 Salt Lj_Gifu_6 Ctrol Uliginosus_6 Ctrol Corniculatus_3 Ctrol Glaber_6 Ctrol Lj_MG20_3 blank Salt Uliginosus_1 Salt Corniculatus_6 Ctrol Filicaulis_6 Salt Corniculatus_5 blank Ctrol Corniculatus_2 Ctrol Lj_MG20_2 Ctrol Glaber_2 Ctrol Glaber_5 Ctrol Burtii_3 Ctrol Uliginosus_2 Ctrol Glaber_3 multi mix Ctrol Filicaulis_1 Salt Uliginosus_3 multi mix Ctrol Glaber_4 Salt Uliginosus_4 Ctrol Lj_Gifu_5 Salt Filicaulis_3 Ctrol Filicaulis_2 Salt Burtii_3 Ctrol Burtii_1 Salt Filicaulis_5 Salt Corniculatus_1 Ctrol Uliginosus_3 SORTING (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Species_Name (ara,potatoe,yeast....) Lotus Filicaulis Lotus japonicus MG25 Lotus Corniculatus Lotus japonicus Gifu Lotus Burtii Lotus Corniculatus Lotus Uliginosus Lotus Glaber Lotus Corniculatus NA Lotus Burtii Lotus japonicus Gifu Lotus Filicaulis Lotus Burtii Lotus Corniculatus Lotus Uliginosus Lotus japonicus Gifu Lotus japonicus Gifu Lotus Filicaulis Lotus Filicaulis Lotus japonicus Gifu Lotus Burtii Lotus Glaber Lotus Glaber Lotus japonicus MG31 NA NA Lotus Burtii Lotus japonicus Gifu Lotus Corniculatus Lotus Corniculatus NA Lotus Glaber Lotus japonicus MG28 Lotus Uliginosus Lotus japonicus Gifu Lotus japonicus MG30 Lotus Filicaulis Lotus Glaber Lotus japonicus MG20 Lotus japonicus MG29 Lotus japonicus MG23 Lotus japonicus MG26 Lotus Burtii Lotus japonicus MG27 Lotus Burtii Lotus Burtii NA Lotus japonicus MG22 Lotus Glaber Lotus Corniculatus NA Lotus japonicus Gifu Lotus Burtii Lotus Filicaulis Lotus Filicaulis Lotus japonicus MG24 Lotus Glaber Lotus Uliginosus NA Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus Uliginosus Lotus Corniculatus Lotus Glaber Lotus Uliginosus NA Lotus Uliginosus Lotus Corniculatus Lotus Filicaulis Lotus Corniculatus NA Lotus Corniculatus Lotus japonicus MG21 Lotus Glaber Lotus Glaber Lotus Burtii Lotus Uliginosus Lotus Glaber NA Lotus Filicaulis Lotus Uliginosus NA Lotus Glaber Lotus Uliginosus Lotus japonicus Gifu Lotus Filicaulis Lotus Filicaulis Lotus Uliginosus Lotus Burtii Lotus Filicaulis Lotus Corniculatus Lotus Burtii Substrate (hydroponic, soil..) soil soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA NA soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil NA soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil NA soil soil soil soil NA soil soil soil soil soil soil soil NA soil soil NA soil soil soil soil soil soil soil soil soil soil Tray-No 9 14 17 30 37 6 9 15 24 3 23 25 12 22 8 11 20 44 19 24 27 7 16 14 12 4 51 22 41 33 20 3 11 46 7 12 10 43 7 9 13 17 18 22 32 5 8 5 38 42 24 6 16 19 26 11 8 28 18 5 10 13 17 13 45 18 36 4 20 21 16 23 4 31 23 25 26 47 21 39 27 15 48 3 14 15 6 40 29 35 19 21 10 34 Treatment (light, fertilzer...) BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA NA BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 Vial-ID 52 18 61 44 69 64 11 36 66 mm 84 47 55 78 70 5 42 45 60 53 38 76 34 31 24 b mm 80 39 8 65 mm 25 21 1 40 23 51 35 13 22 16 19 77 20 82 79 b 74 33 68 b 43 83 56 58 17 32 4 b 46 37 48 6 63 30 15 b 7 72 54 71 b 62 14 26 29 75 2 27 mm 49 9 mm 28 10 41 57 50 81 73 59 67 3 GMD Metabolite Id Metabolite name class MPIMP Metabolite Metabolite isotopomer Metabolite stereoisomer Metabolite formula InChI Metabolite CAS ChEBI KEGG MapMan GMD Analyte Id Analyte name MPIMP Analyte Analyte isotopomer Analyte formula Analyte CAS analyte quality retention standard quantitative standard equally favoured metabolites MST ID Tag_Time_Index Tag_Mass Tag_ID Tag_Fragment_Count Tag_Sample_Count Tag_Lo_Time Tag_Hi_Time Tag_Width Time_Group Cluster Cluster_Score Intensity_Rank Cluster_Size Cluster_Time Tag_Intensity Sample_Value_Count Max_Sample_Value_Count_Groups Avg_Intensity MST retention standard MST quantitative standard 0 992.9400000000 76 0 340 94 981.6600000000 1002.3500000000 20.6900000000 4 0 1.0000000000 1 1 992.9400000000 287.3829787234 94 100 287.3829787234 False False 317 299 308 322 181 287 419 325 315 376 255 432 225 341 279 284 306 273 327 362 262 255 282 274 292 319 279 353 206 260 175 285 181 261 236 266 311 187 282 217 353 330 85 297 257 312 213 215 219 284 198 245 276 338 366 258 310 221 224 185 620 301 316 281 270 267 250 238 260 279 279 269 215 277 281 243 266 187 207 246 245 205 498 1037 272 242 267 204 229 312 261 734 244 110 1 1005.1800000000 76 1 19 15 1003.2000000000 1007.9500000000 4.7500000000 7 1 1.0000000000 1 1 1005.1800000000 67.4000000000 15 67 67.4000000000 False False 61 80 87 58 62 58 69 70 66 59 61 57 68 77 78 2 1011.0700000000 76 2 7 7 1010.2400000000 1011.5800000000 1.3400000000 10 2 1.0000000000 1 1 1011.0700000000 64.8571428571 7 33 64.8571428571 False False 60 54 92 59 59 66 64 3 1015.8200000000 76 3 182 85 1012.7500000000 1018.2300000000 5.4800000000 10 3 1.0000000000 1 1 1015.8200000000 137.2000000000 85 100 137.2000000000 False False 111 142 103 88 68 83 275 84 70 485 124 210 116 106 113 115 98 284 87 79 128 136 75 133 170 103 99 117 99 119 380 261 136 88 83 125 90 64 164 74 72 120 119 171 71 135 114 143 88 152 104 144 142 168 161 84 102 90 129 146 98 143 89 63 160 118 112 121 102 88 79 82 115 164 100 192 800 75 197 123 62 81 180 128 250 4 1023.1800000000 76 4 67 48 1019.4200000000 1029.0900000000 9.6700000000 11 4 1.0000000000 1 1 1023.1800000000 76.2291666666 48 100 76.2291666666 False False 64 85 73 81 78 189 95 86 54 88 95 97 77 52 100 61 105 57 66 64 64 71 63 88 61 51 66 58 77 77 187 66 80 70 56 60 64 53 80 58 59 103 54 75 53 68 70 60 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 5 1031.3700000000 76 5 94 94 1030.9200000000 1031.7400000000 0.8200000000 15 5 0.9473684210 12 19 1031.4200000000 238.3671013163 94 100 697.5106382978 False False 751 673 936 441 684 1069 974 892 1075 547 473 797 662 843 548 771 815 680 727 1038 906 566 590 813 750 324 552 987 841 620 687 333 551 983 529 1046 1033 715 571 637 1221 795 763 466 610 576 348 255 514 960 638 329 432 1089 902 772 693 680 687 249 584 919 924 678 528 548 847 244 710 882 1078 641 253 765 604 799 520 571 558 567 408 846 1052 450 865 531 809 985 827 421 427 1079 678 559 6 1037.4200000000 76 6 15 12 1035.6000000000 1038.7100000000 3.1100000000 17 23 1.0000000000 1 1 1037.4200000000 78.9166666666 12 40 78.9166666666 False False 53 70 56 69 63 58 104 56 66 69 83 200 7 1047.3600000000 76 7 183 94 1039.6300000000 1050.4700000000 10.8400000000 20 24 1.0000000000 1 1 1047.3600000000 278.7659574468 94 100 278.7659574468 False False 219 194 230 253 208 361 344 278 377 575 269 351 211 400 236 269 513 266 343 408 419 201 285 318 310 154 318 241 259 219 316 500 134 262 106 324 245 204 215 196 420 370 210 330 273 146 180 121 276 239 209 132 176 249 341 379 224 296 185 107 128 338 192 312 205 274 394 140 240 294 398 248 146 289 246 181 275 407 308 234 253 236 320 977 520 248 128 279 247 225 247 415 245 221 8 1057.6000000000 76 8 96 63 1054.6000000000 1059.4500000000 4.8500000000 20 25 1.0000000000 1 1 1057.6000000000 100.6031746031 63 100 100.6031746031 False False 109 93 123 61 123 90 155 85 93 66 94 157 89 87 51 79 72 98 94 109 139 124 67 75 75 149 57 80 123 97 99 93 110 135 159 91 90 68 94 84 68 76 211 97 56 92 65 79 93 69 121 100 72 203 160 70 108 112 172 64 70 66 177 9 1061.7400000000 76 9 90 71 1060.3300000000 1062.7400000000 2.4100000000 21 27 0.6956521739 39 46 1060.6400000000 7093.8711716454 71 100 680.0704225352 False False 88 182 169 203 249 338 100 7038 207 142 178 125 210 56 228 292 284 216 6958 73 162 111 7657 147 114 208 238 153 239 111 289 175 98 65 119 108 103 183 89 179 178 111 110 191 115 101 225 322 137 241 196 200 95 73 124 106 132 147 102 122 130 5382 255 181 10300 405 89 300 98 71 162 10 1066.0800000000 76 10 17 14 1064.3800000000 1067.3500000000 2.9700000000 21 49 1.0000000000 1 1 1066.0800000000 71.0000000000 14 40 71.0000000000 False False 59 72 64 57 76 84 89 56 64 83 79 65 93 53 11 1075.2500000000 76 11 113 73 1072.0800000000 1079.1700000000 7.0900000000 24 50 1.0000000000 1 1 1075.2500000000 173.7808219178 73 100 173.7808219178 False False 295 266 94 104 82 60 207 140 365 54 145 64 68 69 61 93 135 258 86 158 61 99 243 114 67 290 108 365 335 196 65 62 212 129 324 86 244 81 93 447 142 338 188 64 246 291 287 124 394 165 96 338 71 62 287 156 261 283 343 212 205 177 134 111 61 183 103 116 74 106 60 243 340 12 1086.9800000000 76 12 202 94 1083.9000000000 1092.4200000000 8.5200000000 27 54 0.4000000000 2 15 1091.5900000000 2909.9878275164 94 100 1203.1914893617 False False 1126 990 911 875 1002 2192 1625 2245 2135 2086 772 1928 855 1268 676 1722 1390 1498 2019 2122 1647 619 1628 1889 1402 473 970 1597 1129 642 959 1261 902 1327 848 1155 1012 939 1221 1217 1988 1821 872 610 1001 1588 569 254 933 1263 629 364 831 1315 1741 1910 1140 921 897 167 1067 1565 996 933 693 873 1745 231 827 1831 2102 905 255 1099 1119 1050 947 1087 792 1276 1064 1509 1669 2673 2088 797 1264 1194 1024 813 455 2000 1086 983 13 1096.3900000000 76 13 13 11 1095.3600000000 1097.3800000000 2.0200000000 27 78 1.0000000000 1 1 1096.3900000000 63.7272727272 11 60 63.7272727272 False False 50 54 79 70 76 58 63 53 69 68 61 14 1103.6100000000 76 14 115 86 1102.5400000000 1105.4400000000 2.9000000000 30 79 0.4000000000 1 5 1103.6700000000 324.2772961271 86 100 137.4883720930 False False 130 148 83 92 86 172 112 96 124 164 111 150 128 203 158 92 123 154 137 133 97 143 195 115 91 78 104 204 175 216 89 165 78 168 129 105 191 177 104 136 124 151 284 91 78 164 74 77 83 128 116 146 188 71 174 167 171 228 161 166 99 114 135 118 179 92 147 90 229 266 176 202 91 122 110 217 188 65 104 68 88 121 180 72 94 259 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 15 1111.4700000000 76 15 9 8 1110.2700000000 1112.4800000000 2.2100000000 32 92 0.5555555555 14 18 1111.4800000000 232.6916224152 8 100 202.7500000000 False False 62 414 168 243 53 182 444 56 16 1115.2700000000 76 16 29 20 1113.8900000000 1117.0000000000 3.1100000000 33 102 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1.4000000000 43 108 1.0000000000 1 1 1163.3200000000 115.5714285714 7 100 115.5714285714 False False 233 128 56 81 58 134 119 24 1172.2600000000 76 24 6 5 1171.4700000000 1172.7400000000 1.2700000000 47 138 1.0000000000 1 1 1172.2600000000 66.6000000000 5 17 66.6000000000 False False 56 56 97 60 64 25 1178.5600000000 76 25 75 62 1176.4100000000 1183.8000000000 7.3900000000 49 114 0.7333333333 4 30 1178.2800000000 15224.4806094636 62 100 4385.0645161290 False False 57 13543 713 463 1379 61 109 8061 16729 2161 93 582 80 70 13518 5299 101 81 1738 2881 9383 11086 61 247 12308 79 10562 1691 17976 79 16014 13431 13239 10227 1132 306 15161 11578 6048 4604 77 1067 12169 76 17393 63 472 511 124 888 62 63 82 932 195 100 222 2474 7166 3344 1392 71 26 1192.3500000000 76 26 19 18 1191.8100000000 1193.0200000000 1.2100000000 52 168 4.0000000000 1 1 1192.3500000000 185.5555555555 18 50 185.5555555555 False False 226 58 194 72 566 78 125 148 202 247 164 148 303 208 200 213 110 78 27 1197.4800000000 76 27 94 94 1196.9500000000 1198.7300000000 1.7800000000 53 145 4.5000000000 1 2 1197.5100000000 1917.5889000497 94 100 5607.8085106383 False False 8777 11214 9318 1914 1143 16319 608 11252 13326 558 3526 1413 1700 10012 2443 9789 5162 1298 2263 9338 6233 10338 5458 12656 3494 264 393 3999 3806 412 5251 516 14301 3965 5561 7185 8000 5546 11975 10044 5515 9716 2185 5482 4545 4863 4019 347 8114 11891 1717 261 1644 5863 2911 2973 11707 6817 7856 302 2195 7926 2829 6055 5353 7595 9064 240 551 1441 11582 2833 261 10513 8322 15318 8480 5656 3769 14494 462 10476 326 680 16083 332 6314 1840 6186 3334 6221 1406 1674 7825 28 1206.0600000000 76 28 9 8 1204.7100000000 1206.7800000000 2.0700000000 56 171 1.0000000000 1 1 1206.0600000000 66.3750000000 8 40 66.3750000000 False False 61 81 64 58 55 77 82 53 29 1209.6400000000 76 29 14 6 1208.7400000000 1210.8400000000 2.1000000000 56 170 1.0000000000 1 1 1209.6400000000 84.8333333333 6 80 84.8333333333 False False 96 91 119 61 52 90 30 1232.1800000000 76 30 30 25 1231.5400000000 1232.5900000000 1.0500000000 64 181 1.0000000000 1 1 1232.1800000000 95.0800000000 25 50 95.0800000000 False False 74 120 57 63 64 109 124 56 129 68 108 106 85 109 132 80 127 96 80 159 95 114 65 92 65 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 31 1236.7000000000 76 31 94 94 1236.2400000000 1237.4000000000 1.1600000000 67 172 1.0000000000 16 26 1236.7100000000 602.6574614519 94 100 2546.5319148936 False False 2588 2934 1866 1959 1795 3714 3500 3355 3745 3027 2624 3373 1876 3555 2135 3630 3972 2290 3492 3262 2732 2268 2972 2750 3360 2617 1901 2864 1792 1763 2903 2021 1979 2200 1731 2472 2778 1717 2953 1855 3418 3301 2043 2282 2185 3366 1947 2465 2237 2194 1759 1679 2287 3051 2473 3395 3063 1772 2454 1683 2265 2795 2697 3085 1608 3132 2341 1620 2130 3172 3923 2361 2160 2247 1880 2010 2370 2505 1855 2047 2702 2365 2770 3784 3664 2293 3116 2088 1835 1851 1797 3335 2212 1985 32 1250.5900000000 76 32 11 11 1250.0400000000 1251.2500000000 1.2100000000 71 184 0.8333333333 2 6 1250.6500000000 465.1501833360 11 83 330.6363636363 False False 495 159 237 629 107 112 88 567 130 216 897 33 1253.6600000000 76 33 90 88 1252.9900000000 1254.9900000000 2.0000000000 71 201 19.0000000000 1 1 1253.6600000000 2872.6363636363 88 100 2872.6363636363 False False 1614 877 707 4087 3436 1508 3798 3326 1200 472 6784 7555 3374 2105 3660 661 1083 5259 6166 2004 2087 1280 3831 4271 5389 342 9498 1375 2314 478 272 1043 3979 492 1449 2958 1042 3078 848 7009 1272 5224 771 4370 10959 7373 1640 3092 3473 6105 9118 4664 5868 930 2758 387 4529 2375 5727 435 564 700 1047 2561 4442 2475 3261 1053 709 1026 651 1225 368 1252 289 1902 3526 489 2081 2179 2214 3963 1339 6584 796 6899 4833 583 34 1259.3100000000 76 34 97 94 1258.8500000000 1259.7700000000 0.9200000000 72 182 1.0000000000 1 1 1259.3100000000 342.0212765957 94 100 342.0212765957 False False 248 345 238 158 210 552 321 366 456 1469 142 338 169 468 207 467 379 248 360 476 370 270 271 373 301 393 718 402 271 149 360 1180 293 300 220 297 160 238 208 194 399 444 143 320 214 389 182 310 331 270 191 304 164 295 348 363 389 160 316 275 131 411 177 420 260 352 393 305 134 328 446 222 323 311 284 248 288 501 254 312 756 306 279 1586 494 141 284 233 262 207 237 365 224 284 35 1263.0300000000 76 35 89 83 1262.2400000000 1263.6800000000 1.4400000000 73 183 1.0000000000 1 1 1263.0300000000 479.7590361445 83 100 479.7590361445 False False 685 307 304 186 177 522 290 457 425 957 445 337 627 288 252 271 322 577 1427 433 349 479 1216 414 1186 340 79 227 808 574 143 271 501 596 494 269 825 410 399 348 429 1023 1223 585 483 302 140 1171 649 625 298 692 140 208 488 244 136 240 276 330 181 247 1303 94 359 263 417 481 397 233 532 1009 249 784 123 476 490 835 1047 260 690 286 165 36 1267.1200000000 76 36 11 10 1266.6600000000 1267.7100000000 1.0500000000 75 253 3.0000000000 2 3 1267.1400000000 100.0000000000 10 100 165.2000000000 False False 218 90 164 128 55 59 452 111 138 237 37 1272.0800000000 76 37 44 37 1271.2900000000 1273.0700000000 1.7800000000 76 258 0.4117647058 1 17 1271.8800000000 844.5926369773 37 100 251.4324324324 False False 154 84 665 291 122 174 105 57 261 111 221 505 51 83 235 249 143 296 268 286 680 1026 286 176 681 173 193 92 170 272 100 68 54 143 586 182 60 38 1275.0900000000 76 38 13 12 1274.6600000000 1275.9300000000 1.2700000000 77 226 1.3333333333 1 3 1275.0900000000 123.4144014399 12 100 236.2500000000 False False 96 87 610 61 396 323 59 64 460 526 79 74 39 1290.8500000000 76 39 94 87 1290.3200000000 1291.9600000000 1.6400000000 83 243 7.0000000000 1 1 1290.8500000000 550.2873563218 87 100 550.2873563218 False False 570 387 193 448 314 437 301 704 383 605 762 842 590 422 298 203 378 699 1371 735 502 249 596 779 1913 342 1307 355 129 179 297 290 1250 124 491 1003 396 549 336 2112 577 1032 170 1126 1424 588 274 559 266 518 1274 1086 1289 421 381 192 523 493 450 122 152 222 487 233 303 938 247 305 391 308 210 278 312 204 678 229 437 501 102 355 972 397 756 179 1552 379 142 40 1296.3800000000 76 40 57 51 1295.5500000000 1297.8900000000 2.3400000000 85 311 0.3928571428 6 28 1296.2800000000 711.3478480726 51 100 519.7647058823 False False 50 1421 99 392 213 50 68 659 1574 259 134 1236 549 189 245 1323 1060 164 53 1293 132 917 179 1707 859 1127 1057 619 125 1123 1112 440 445 52 106 83 1053 1009 107 804 67 62 140 82 112 228 395 562 280 126 367 41 1301.1000000000 76 41 75 58 1300.0500000000 1303.6100000000 3.5600000000 89 362 3.0000000000 1 1 1301.1000000000 166.2586206896 58 100 166.2586206896 False False 137 156 93 113 239 172 1232 106 88 66 129 134 73 113 193 91 66 64 52 633 86 140 164 619 63 122 100 65 95 90 63 72 75 81 148 99 103 89 71 118 216 107 104 100 94 224 90 76 84 73 571 963 146 71 57 74 82 98 42 1309.9300000000 76 42 89 88 1309.5400000000 1310.4000000000 0.8600000000 90 275 0.8750000000 4 16 1309.9300000000 343.1292165460 88 100 985.7159090909 False False 1519 1576 1012 1258 495 1460 647 1134 1835 1238 360 790 296 850 572 1743 2091 748 818 1610 2025 704 828 826 570 994 459 1634 410 904 807 1263 739 1050 2187 615 1032 915 950 551 1572 385 392 692 479 191 656 1014 341 873 486 695 623 1295 540 1217 984 1861 1258 1366 912 908 1584 429 582 2237 457 1224 1565 1481 1156 580 800 1763 621 1491 843 1230 1890 362 1217 474 1082 333 347 522 620 1598 43 1320.2900000000 76 43 90 87 1319.7500000000 1321.7600000000 2.0100000000 95 298 14.0000000000 1 1 1320.2900000000 323.1264367816 87 100 323.1264367816 False False 262 215 210 549 297 394 409 654 512 88 565 778 290 189 278 476 530 538 605 258 429 473 477 448 137 590 310 230 210 73 114 307 268 507 353 130 362 183 419 157 228 73 281 778 387 121 395 230 391 724 313 298 212 372 250 416 458 581 431 162 120 239 345 471 303 326 257 179 193 124 151 220 245 144 227 379 76 235 153 339 310 158 407 111 402 239 384 44 1332.8200000000 76 44 12 8 1331.5800000000 1333.3800000000 1.8000000000 102 401 2.0000000000 1 1 1332.8200000000 102.6250000000 8 100 102.6250000000 False False 71 65 119 71 156 114 118 107 45 1335.6200000000 76 45 5 5 1335.5800000000 1335.7600000000 0.1800000000 103 404 0.8923076923 24 65 1335.6200000000 729.2890714653 5 100 2059.6000000000 False False 2988 2092 1759 1185 2274 46 1346.3700000000 76 46 89 85 1345.7300000000 1347.7800000000 2.0500000000 110 387 0.5000000000 1 8 1346.3000000000 236.4174773466 85 100 335.0705882352 False False 186 491 1008 346 653 1001 64 151 939 272 218 208 106 330 709 294 355 151 172 299 394 227 102 83 233 221 192 686 89 555 174 227 313 156 610 215 248 108 299 466 405 151 215 321 251 177 753 221 342 71 257 355 158 336 219 271 312 200 1339 178 422 586 285 806 1548 478 303 301 265 198 257 260 194 74 144 372 110 288 74 215 98 154 200 503 263 47 1351.0400000000 76 47 68 58 1348.9400000000 1351.9100000000 2.9700000000 111 398 1.0000000000 1 2 1351.0000000000 204.1350142413 58 100 194.5172413793 False False 99 257 116 235 126 665 296 405 168 239 110 117 129 82 66 111 291 105 168 71 143 83 205 112 129 91 209 230 89 216 417 901 183 335 217 181 171 310 213 446 135 106 61 143 56 67 73 57 108 611 163 131 179 326 78 114 76 61 48 1355.4800000000 76 48 6 5 1354.5600000000 1355.9900000000 1.4300000000 114 439 0.7857142857 10 14 1355.4300000000 132.3178069257 5 100 380.6000000000 False False 615 318 230 149 591 49 1360.3600000000 76 49 54 43 1359.2500000000 1361.9800000000 2.7300000000 115 438 1.0000000000 1 1 1360.3600000000 92.6976744186 43 100 92.6976744186 False False 94 104 93 101 224 100 79 123 95 79 146 80 79 113 56 83 91 88 61 68 76 71 62 59 84 80 61 74 84 66 83 81 121 75 65 81 73 74 353 58 123 69 56 50 1370.2200000000 76 50 32 26 1369.4100000000 1372.0000000000 2.5900000000 118 437 1.0000000000 1 1 1370.2200000000 137.8461538461 26 83 137.8461538461 False False 461 252 57 152 57 141 84 95 69 97 59 98 103 69 92 67 538 58 63 71 57 113 65 151 247 268 51 1375.7000000000 76 51 98 67 1374.5700000000 1377.2600000000 2.6900000000 119 436 1.0000000000 1 1 1375.7000000000 112.9850746268 67 100 112.9850746268 False False 65 126 177 98 95 149 86 132 105 130 102 112 93 133 145 121 176 124 114 89 132 78 160 104 94 137 133 94 165 58 105 143 172 200 96 103 77 92 106 129 57 78 108 192 147 71 179 82 107 75 137 145 74 80 225 70 69 59 185 68 78 74 95 77 74 74 140 52 1391.1800000000 76 52 80 76 1389.5400000000 1392.1700000000 2.6300000000 125 477 0.8400000000 11 25 1391.2200000000 307.4823999469 76 100 621.9868421052 False False 514 931 335 578 251 555 621 817 612 448 259 1134 250 64 1316 632 411 811 1642 641 864 495 471 500 1232 314 631 519 1666 413 529 862 899 639 1306 284 567 403 846 434 810 459 132 289 570 512 434 1245 379 67 430 1548 362 358 411 1177 220 905 338 391 899 731 501 845 798 629 91 953 1456 390 553 472 435 406 286 93 53 1395.4700000000 76 53 5 5 1395.2700000000 1395.8600000000 0.5900000000 127 468 0.2857142857 6 14 1395.3700000000 300.5627965123 5 100 326.4000000000 False False 433 276 222 242 459 54 1401.3500000000 76 54 7 7 1400.9200000000 1402.1200000000 1.2000000000 128 465 1.0000000000 1 1 1401.3500000000 63.7142857142 7 33 63.7142857142 False False 58 81 54 51 78 61 63 55 1406.3300000000 76 55 65 52 1405.1400000000 1407.0700000000 1.9300000000 130 459 4.0000000000 1 1 1406.3300000000 117.9807692307 52 100 117.9807692307 False False 115 133 79 119 154 177 412 58 81 125 303 84 168 95 189 76 150 62 155 112 106 88 71 68 304 98 153 155 75 82 66 129 94 91 141 78 78 142 66 177 72 106 73 66 71 101 79 67 103 92 92 104 56 1411.8500000000 76 56 76 76 1411.4000000000 1412.2200000000 0.8200000000 132 521 0.9130434782 9 23 1411.8800000000 344.6436968490 76 100 667.5921052631 False False 578 1114 430 596 315 506 705 676 873 411 423 1079 367 71 1081 562 460 626 1480 867 859 430 675 709 1243 326 690 562 56 1692 642 564 850 1001 943 1137 379 611 570 1060 630 724 542 244 308 790 592 645 1265 340 512 1360 703 357 413 999 336 835 401 480 918 787 529 687 749 743 90 806 1313 574 576 715 479 579 379 118 57 1418.8400000000 76 57 31 26 1417.1700000000 1419.5900000000 2.4200000000 135 520 1.0000000000 1 1 1418.8400000000 110.7307692307 26 100 110.7307692307 False False 62 65 297 120 176 98 86 75 125 65 165 70 140 89 81 54 112 73 69 54 85 207 93 240 64 114 58 1421.9500000000 76 58 90 88 1421.4800000000 1423.8000000000 2.3200000000 136 515 0.8333333333 7 18 1421.9600000000 332.0117239336 88 100 905.4772727272 False False 1091 1109 724 658 370 1697 126 1501 1662 454 510 306 440 680 708 743 890 244 653 1778 1584 399 1510 1172 1327 278 881 1304 55 483 215 970 1982 427 1658 1560 993 1509 1390 2256 1410 851 555 1497 990 727 622 950 395 570 1389 714 440 1762 1138 651 654 1758 653 592 513 895 1707 136 584 1487 531 1278 1039 1626 801 829 418 1161 160 1563 79 495 1977 112 1360 595 920 522 503 495 614 667 59 1445.7400000000 76 59 5 5 1445.4100000000 1445.9200000000 0.5100000000 144 506 13.0000000000 1 1 1445.7400000000 614.8000000000 5 100 614.8000000000 False False 315 160 172 2085 342 60 1448.0800000000 76 60 15 9 1446.9900000000 1450.2900000000 3.3000000000 145 626 1.0000000000 1 1 1448.0800000000 75.6666666666 9 50 75.6666666666 False False 75 61 92 92 82 67 59 76 77 61 1455.4400000000 76 61 114 78 1454.6500000000 1456.4200000000 1.7700000000 149 625 1.0000000000 1 1 1455.4400000000 94.4743589743 78 100 94.4743589743 False False 84 76 86 119 103 70 106 132 112 170 141 73 70 85 95 82 89 74 103 99 116 112 99 63 176 95 70 81 77 101 90 117 65 146 108 117 61 103 140 69 61 67 76 96 77 102 110 170 129 83 103 91 68 81 95 102 90 85 56 101 74 77 69 67 102 106 58 104 115 85 87 78 101 86 78 87 82 95 62 1462.6800000000 76 62 88 88 1462.2900000000 1464.0900000000 1.8000000000 150 564 4.8750000000 1 8 1462.9400000000 17696.6618542226 88 100 6139.6931818181 False False 1107 3419 32606 13006 12912 34814 458 3254 33341 635 3548 8842 325 1941 19374 503 9222 11268 615 1387 6696 1312 2714 4028 20606 480 4093 5794 255 12175 473 1518 12553 285 8853 9943 873 1629 3801 18381 3847 9423 872 11225 4627 2870 1197 2186 10863 7685 5119 508 433 5023 1299 323 9201 7047 10655 1094 18659 754 3909 346 15579 1897 15305 27920 4114 2557 1345 1400 213 2485 484 1371 408 742 1890 262 4040 591 924 2598 982 607 23968 407 63 1466.3300000000 76 63 9 9 1465.8500000000 1466.5200000000 0.6700000000 151 536 0.2105263157 15 19 1466.1900000000 118.4374244817 9 67 101.1111111111 False False 70 62 119 51 87 67 335 60 59 64 1477.3000000000 76 64 88 88 1476.7800000000 1478.1700000000 1.3900000000 156 742 73.0000000000 1 1 1477.3000000000 8558.7954545454 88 100 8558.7954545454 False False 18013 11662 10733 5422 2426 19878 575 11523 15312 3888 7410 2721 1900 21295 2411 10544 10368 2888 6129 21438 11145 17602 7670 7208 4011 2514 7494 10943 670 9299 2456 11524 6193 5680 13981 7492 15836 11163 8049 4652 10526 3103 12250 5252 8415 4213 17893 8963 1600 3012 12539 6395 5449 10740 6471 6415 3745 10532 4412 7952 7601 9647 10628 564 2473 21576 3600 14878 9132 14093 13330 14881 4323 15608 2641 18142 727 4394 21002 412 12235 4885 15148 6477 9894 3512 2552 6824 65 1482.8400000000 76 65 6 6 1482.5700000000 1483.0800000000 0.5100000000 158 805 16.0000000000 1 1 1482.8400000000 242.5000000000 6 100 242.5000000000 False False 322 234 196 263 386 54 66 1487.5600000000 76 66 38 27 1486.0000000000 1488.3000000000 2.3000000000 159 813 1.0000000000 1 1 1487.5600000000 72.3333333333 27 80 72.3333333333 False False 92 77 67 61 85 88 85 64 51 69 69 60 91 68 87 65 62 88 68 61 75 56 67 70 80 87 60 67 1500.1200000000 76 67 94 72 1499.2700000000 1502.7300000000 3.4600000000 162 814 1.0000000000 1 1 1500.1200000000 154.9305555555 72 100 154.9305555555 False False 76 62 88 75 128 82 83 149 97 458 120 385 140 65 76 102 83 233 114 62 55 79 104 514 58 505 125 63 112 85 82 97 75 123 250 88 232 58 134 452 282 94 67 67 54 513 951 89 66 81 71 92 100 74 71 97 95 84 138 78 90 76 87 70 113 131 80 191 568 459 88 69 68 1509.3400000000 76 68 37 36 1508.4800000000 1510.3600000000 1.8800000000 165 642 11.0000000000 1 1 1509.3400000000 235.8055555555 36 100 235.8055555555 False False 71 169 280 371 113 58 333 82 92 698 95 287 163 148 443 85 62 441 471 501 244 328 59 449 86 514 75 74 67 54 292 318 58 500 349 59 69 1514.5700000000 76 69 27 22 1513.4600000000 1515.6200000000 2.1600000000 166 669 36.0000000000 1 1 1514.5700000000 314.0454545454 22 100 314.0454545454 False False 63 96 2115 66 1804 86 512 166 90 62 115 60 113 92 57 117 58 65 391 640 57 84 70 1519.0400000000 76 70 14 10 1518.0500000000 1520.1300000000 2.0800000000 169 684 1.0000000000 1 1 1519.0400000000 209.0000000000 10 67 209.0000000000 False False 114 223 92 281 368 361 121 363 85 82 71 1522.8000000000 76 71 122 88 1521.5700000000 1524.9100000000 3.3400000000 170 700 9.0000000000 1 1 1522.8000000000 507.9772727272 88 100 507.9772727272 False False 305 271 372 159 329 401 226 225 250 8046 299 242 151 270 147 218 160 221 240 356 242 449 258 373 216 3967 556 353 161 215 2625 222 499 221 314 409 219 411 238 400 325 306 179 485 371 323 252 359 112 168 500 280 194 228 219 137 307 249 156 125 242 119 268 118 143 559 390 235 241 275 272 203 143 228 2515 228 133 5573 263 74 268 290 239 437 126 103 238 268 72 1528.5500000000 76 72 88 88 1528.2900000000 1529.3600000000 1.0700000000 171 854 0.9411764705 5 34 1528.5800000000 2198.0467027899 88 100 4159.7613636363 False False 4469 4745 2087 4524 1793 5153 1625 5711 5004 430 6017 4437 3072 5043 2318 2938 5344 3178 5743 7293 8417 2371 3991 5187 6817 279 8689 4592 696 1441 433 2713 7026 1661 6381 5903 3388 4530 4597 11952 6928 3630 2529 6295 10844 5756 3213 3435 1825 4514 10572 5000 5379 5852 3112 2478 4596 9258 5114 2226 1260 2048 6293 1174 3001 8538 2794 3459 4108 3782 2087 3698 1389 2831 465 4961 786 751 6492 713 6664 3920 3410 4519 2096 5148 2765 2363 73 1539.0400000000 76 73 14 13 1538.6700000000 1539.8000000000 1.1300000000 174 887 1.0000000000 1 1 1539.0400000000 83.0000000000 13 80 83.0000000000 False False 60 101 76 61 56 77 62 156 58 54 124 100 94 74 1545.1400000000 76 74 101 85 1544.2600000000 1546.0300000000 1.7700000000 179 904 2.0000000000 1 1 1545.1400000000 241.3294117647 85 100 241.3294117647 False False 285 318 117 210 105 228 208 331 1415 98 142 100 161 128 225 210 159 191 358 283 86 165 195 180 749 153 238 64 133 728 252 256 180 200 183 189 200 192 265 249 160 85 218 133 94 154 222 121 138 136 164 193 100 170 196 230 217 155 183 143 258 107 536 104 317 322 227 284 198 85 531 859 362 91 1355 367 70 141 109 196 87 103 171 124 168 75 1549.9100000000 76 75 7 5 1549.5100000000 1550.0200000000 0.5100000000 181 914 1.0000000000 1 1 1549.9100000000 124.0000000000 5 100 124.0000000000 False False 145 100 138 80 157 76 1554.1700000000 76 76 100 88 1552.8900000000 1555.0400000000 2.1500000000 184 826 2.0000000000 1 1 1554.1700000000 205.7727272727 88 100 205.7727272727 False False 159 165 107 312 148 106 78 189 167 187 261 380 129 251 79 169 244 386 325 237 236 142 291 150 245 186 252 420 151 182 126 98 396 84 232 177 240 170 103 302 227 220 194 470 167 162 254 248 148 245 451 249 265 144 205 98 201 120 334 169 201 204 319 74 129 199 134 153 268 188 193 314 87 241 179 157 136 142 239 95 75 307 203 341 138 299 83 177 77 1557.7700000000 76 77 7 6 1556.7700000000 1559.2500000000 2.4800000000 186 834 1.0000000000 1 1 1557.7700000000 153.1666666666 6 100 153.1666666666 False False 288 73 107 79 114 258 78 1562.9200000000 76 78 20 17 1561.8900000000 1563.8100000000 1.9200000000 187 835 1.0000000000 1 1 1562.9200000000 84.2941176470 17 83 84.2941176470 False False 88 61 62 95 75 61 83 89 74 75 101 54 184 63 74 67 127 79 1568.0700000000 76 79 53 52 1567.5800000000 1568.5200000000 0.9400000000 189 845 0.8000000000 1 5 1568.1000000000 838.9803676411 52 100 377.5192307692 False False 717 156 642 88 193 431 151 550 945 66 332 978 87 332 56 475 86 304 78 70 765 63 575 267 657 296 303 605 256 194 701 79 600 62 304 1185 168 232 76 385 519 205 897 388 119 314 270 604 288 209 387 921 80 1571.5100000000 76 80 87 85 1570.6500000000 1572.1200000000 1.4700000000 191 1069 15.0000000000 1 1 1571.5100000000 1647.5882352941 85 100 1647.5882352941 False False 436 697 1404 778 1516 1875 173 1612 2682 19553 890 769 1488 368 1327 356 726 2975 1001 619 387 1549 1497 1148 10056 1244 491 96 882 10828 390 1132 112 467 1477 459 684 433 1552 563 1071 210 869 1390 968 203 1119 1720 676 1336 2475 1920 668 683 706 598 1104 89 762 223 496 179 1562 1340 1086 1552 440 418 409 177 592 7956 981 114 18146 676 100 656 2016 604 578 214 2319 1859 93 81 1583.6100000000 76 81 42 36 1583.1700000000 1584.5100000000 1.3400000000 197 1024 0.9130434782 15 23 1583.6100000000 241.3654740219 36 100 371.9166666666 False False 447 102 78 95 491 478 233 56 316 743 166 223 595 576 302 307 122 807 409 607 900 508 421 543 449 758 85 453 524 93 99 116 301 354 455 177 82 1588.2000000000 76 82 9 8 1587.8000000000 1588.6700000000 0.8700000000 200 1134 1.0000000000 2 2 1588.1500000000 100.0000000000 8 33 74.0000000000 False False 66 72 82 75 69 70 73 85 83 1594.2400000000 76 83 28 19 1593.2400000000 1595.6500000000 2.4100000000 204 1133 1.0000000000 1 1 1594.2400000000 84.5789473684 19 100 84.5789473684 False False 79 75 116 57 79 113 101 79 80 85 68 76 75 106 84 99 68 83 84 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 84 1601.8800000000 76 84 94 86 1600.7000000000 1605.5900000000 4.8900000000 206 932 0.6923076923 6 13 1601.7900000000 3693.1197055689 86 100 1958.9651162790 False False 1002 589 190 482 177 822 537 1673 186 568 7305 209 6550 2327 472 138 333 104 8223 903 800 1032 1177 3195 7591 515 9683 352 168 376 596 2828 78 858 3792 541 1673 664 11594 781 2130 694 3980 11701 6260 1099 633 329 556 9524 5490 10422 845 1003 473 489 984 573 99 225 564 874 305 3237 533 196 637 589 298 825 88 395 240 1158 74 741 1942 598 715 3392 531 4631 410 5979 548 378 85 1608.3900000000 76 85 8 7 1607.6000000000 1609.2000000000 1.6000000000 208 924 1.0000000000 2 3 1608.1800000000 270.4786270904 7 100 334.0000000000 False False 545 50 830 312 55 162 384 86 1613.3800000000 76 86 92 83 1611.8300000000 1614.2200000000 2.3900000000 210 976 1.0000000000 1 2 1613.4500000000 106.6257754979 83 100 910.6987951807 False False 1649 403 100 603 421 154 376 308 190 1967 2156 573 801 312 61 83 3148 2309 170 527 1029 184 2673 158 2184 476 245 68 73 88 1500 296 1002 2649 1156 793 309 2071 72 2411 309 2518 2315 2828 481 225 291 273 2802 2596 2901 567 592 299 343 112 919 283 121 403 214 2885 487 119 233 221 76 330 223 137 2349 194 86 128 259 450 2388 1337 2660 209 2918 412 347 87 1619.3200000000 76 87 30 21 1618.8900000000 1621.1200000000 2.2300000000 215 973 1.0000000000 1 1 1619.3200000000 110.8095238095 21 100 110.8095238095 False False 92 80 157 59 120 66 105 161 97 159 192 88 136 99 173 67 102 86 84 89 115 88 1629.0200000000 76 88 55 54 1628.3000000000 1630.2200000000 1.9200000000 220 1277 48.0000000000 1 1 1629.0200000000 8115.6666666666 54 100 8115.6666666666 False False 13602 317 101 3319 2752 217 17806 19322 11207 2870 23724 22138 8334 533 2219 52 22880 1422 224 726 2342 10662 1009 5167 26382 15044 6735 1116 26547 19100 18815 440 2709 2482 282 2183 26852 62 238 1894 445 7346 1539 1806 21110 1401 764 1509 18212 12017 10831 5528 28029 3883 89 1632.5600000000 76 89 60 58 1631.8900000000 1634.7900000000 2.9000000000 221 1257 1.0000000000 1 1 1632.5600000000 435.7586206896 58 100 435.7586206896 False False 121 109 317 363 353 3894 442 109 245 407 334 219 138 3029 472 251 289 2849 581 200 119 245 248 355 149 171 415 155 340 203 103 64 242 178 77 84 214 65 436 161 427 266 358 345 243 184 382 202 177 351 2415 354 200 89 115 71 63 286 90 1641.8100000000 76 90 6 6 1641.3600000000 1642.0900000000 0.7300000000 227 1396 1.0000000000 1 1 1641.8100000000 69.6666666666 6 67 69.6666666666 False False 94 58 68 70 58 70 91 1645.4900000000 76 91 79 67 1644.5400000000 1645.9100000000 1.3700000000 228 1368 3.0000000000 1 1 1645.4900000000 231.5522388059 67 100 231.5522388059 False False 125 153 630 79 458 252 280 731 130 77 135 351 347 94 97 153 115 94 490 138 138 125 146 72 235 209 421 122 88 113 258 73 288 87 634 202 221 67 83 1022 271 273 243 219 128 977 100 1159 75 83 78 56 173 80 68 118 68 89 95 293 128 325 143 159 106 327 147 92 1654.4600000000 76 92 21 18 1653.3200000000 1655.3400000000 2.0200000000 232 1255 1.0000000000 1 1 1654.4600000000 73.0000000000 18 60 73.0000000000 False False 62 152 58 65 75 81 80 69 61 57 51 59 69 87 74 76 57 81 93 1663.8700000000 76 93 5 5 1663.5700000000 1664.1500000000 0.5800000000 236 1145 0.7777777777 33 63 1663.6800000000 1181.6258988260 5 100 1920.2000000000 False False 2457 1554 1100 1754 2736 94 1666.9000000000 76 94 73 72 1666.2700000000 1669.4200000000 3.1500000000 236 1168 18.0000000000 1 1 1666.9000000000 3669.1527777777 72 100 3669.1527777777 False False 1337 889 190 293 258 302 466 1256 13949 18259 1506 1141 8548 428 408 1699 2123 2701 13611 18619 480 210 502 4488 1301 9410 555 2286 1255 11083 133 8700 728 7747 20470 18250 1280 962 495 193 17362 6531 16111 1195 2122 279 236 441 678 90 429 1507 168 1545 593 67 937 565 247 387 359 2033 936 791 1031 5626 663 13029 770 8071 736 133 95 1676.0000000000 76 95 5 5 1675.6600000000 1676.4700000000 0.8100000000 239 1256 1.0000000000 1 1 1676.0000000000 71.8000000000 5 33 71.8000000000 False False 50 50 66 75 118 96 1682.9900000000 76 96 24 20 1681.5300000000 1683.9300000000 2.4000000000 242 1608 1.0000000000 1 1 1682.9900000000 71.6000000000 20 67 71.6000000000 False False 60 82 78 58 79 135 62 50 50 65 78 53 106 73 82 68 62 66 61 64 97 1691.6000000000 76 97 8 5 1690.8800000000 1692.3400000000 1.4600000000 244 1609 1.0000000000 1 1 1691.6000000000 65.2000000000 5 33 65.2000000000 False False 62 78 65 52 69 98 1700.7000000000 76 98 92 72 1699.9500000000 1702.0200000000 2.0700000000 248 1568 2.0000000000 1 1 1700.7000000000 196.9027777777 72 100 196.9027777777 False False 111 62 112 241 75 56 976 228 175 75 143 198 76 101 69 109 129 205 976 174 100 256 662 82 184 75 166 68 204 86 146 244 205 250 94 119 142 64 142 185 197 186 96 92 92 91 58 86 60 57 346 72 83 88 148 137 100 172 127 83 751 103 342 1412 91 313 173 115 289 156 65 231 99 1706.6500000000 76 99 24 22 1706.1600000000 1707.1300000000 0.9700000000 250 1586 0.7500000000 2 4 1706.6300000000 116.6265198282 22 100 119.3636363636 False False 79 65 84 55 223 344 99 64 66 50 55 147 65 98 146 71 98 73 485 89 89 81 100 1709.9100000000 76 100 91 90 1709.4200000000 1710.5300000000 1.1100000000 251 1475 14.6666666666 1 3 1709.8700000000 194.6496375669 90 100 509.3666666666 False False 405 594 533 506 416 686 953 768 830 103 659 804 683 443 397 208 372 672 934 856 595 278 693 663 745 112 878 497 603 268 417 612 450 463 702 268 424 451 944 394 507 198 456 932 629 76 283 607 438 59 632 833 675 482 584 454 380 61 549 580 665 321 328 214 375 92 595 600 1078 221 596 478 373 364 308 144 556 103 784 643 659 423 601 655 509 410 208 893 493 460 101 1713.4700000000 76 101 5 5 1713.3500000000 1713.5300000000 0.1800000000 252 1519 16.0000000000 1 1 1713.4700000000 543.4000000000 5 100 543.4000000000 False False 654 439 317 525 782 102 1722.7300000000 76 102 70 58 1721.6600000000 1723.5900000000 1.9300000000 256 1397 0.4000000000 18 75 1722.5800000000 2368.3052478963 58 100 675.5517241379 False False 106 67 169 74 80 11199 66 150 56 111 130 87 212 71 76 63 214 5344 124 67 100 4261 137 92 98 79 218 92 102 341 99 59 107 92 153 219 316 95 102 70 119 91 92 85 139 64 69 82 53 3381 145 8627 92 63 171 232 250 129 103 1726.8700000000 76 103 23 17 1726.2100000000 1728.2000000000 1.9900000000 257 1466 1.0000000000 1 1 1726.8700000000 94.9411764705 17 100 94.9411764705 False False 82 181 69 71 71 63 105 66 73 89 91 71 98 54 143 218 69 104 1733.3400000000 76 104 5 5 1733.1000000000 1733.7600000000 0.6600000000 259 1814 1.0000000000 4 4 1733.4200000000 100.4151333092 5 100 292.0000000000 False False 400 221 268 226 345 105 1738.8000000000 76 105 72 46 1737.6100000000 1740.6400000000 3.0300000000 260 1827 1.0000000000 1 1 1738.8000000000 83.0869565217 46 100 83.0869565217 False False 66 54 57 103 96 82 90 97 73 115 108 72 78 146 63 56 74 53 69 80 73 107 85 58 67 87 98 130 60 74 65 74 58 101 76 84 65 102 87 130 83 91 82 55 143 55 106 1743.2400000000 76 106 6 5 1742.7600000000 1743.6200000000 0.8600000000 262 1724 5.0000000000 1 1 1743.2400000000 316.6000000000 5 100 316.6000000000 False False 631 236 209 114 393 107 1747.8900000000 76 107 101 84 1747.3000000000 1750.0800000000 2.7800000000 265 1750 2.0000000000 2 2 1748.9300000000 221.0124306280 84 100 248.5000000000 False False 216 181 84 158 156 359 275 163 776 124 211 393 124 301 273 150 151 532 201 165 257 245 487 689 341 88 145 78 403 94 365 125 214 275 148 268 151 449 228 282 664 225 156 116 155 246 135 397 495 658 213 251 204 115 131 245 180 96 64 320 183 349 213 133 148 215 136 81 95 166 139 341 129 314 755 127 194 162 265 137 114 490 324 273 108 1754.9200000000 76 108 107 83 1753.8200000000 1756.0500000000 2.2300000000 269 1688 0.5000000000 4 6 1754.9500000000 441.2574252069 83 100 162.0722891566 False False 237 178 102 74 135 211 501 122 205 75 100 120 125 141 330 112 108 134 218 98 116 152 93 136 114 79 237 130 85 134 114 140 142 179 153 105 141 231 115 81 286 94 134 139 166 63 93 274 149 290 175 85 204 93 110 80 199 170 93 218 380 135 206 146 160 183 147 87 134 177 119 184 485 164 302 106 169 155 138 91 179 153 334 109 1767.2300000000 76 109 37 30 1765.3500000000 1767.9100000000 2.5600000000 272 1710 1.0000000000 1 2 1767.3000000000 123.2433895654 30 100 151.4333333333 False False 79 61 210 198 71 67 157 59 65 162 105 298 79 226 139 240 155 544 443 296 80 165 52 70 76 56 65 142 95 88 110 1776.8100000000 76 110 41 29 1774.9500000000 1777.5000000000 2.5500000000 276 1615 1.6666666666 7 9 1776.6300000000 399.6089812330 29 100 323.5862068965 False False 62 111 64 1956 90 78 96 1172 67 961 102 129 75 77 141 93 71 117 124 64 100 58 1253 72 1914 103 105 69 60 111 1785.3800000000 76 111 8 7 1784.8000000000 1786.0800000000 1.2800000000 278 1672 2.0000000000 1 2 1785.2100000000 176.6232485427 7 67 149.4285714285 False False 142 272 208 153 60 91 120 112 1791.1500000000 76 112 102 92 1790.2000000000 1793.3600000000 3.1600000000 280 2203 16.0000000000 1 1 1791.1500000000 3843.8804347826 92 100 3843.8804347826 False False 464 406 714 266 515 1704 219 164 947 79936 418 452 247 280 849 366 347 317 103 423 665 675 351 234 269 285 55542 339 578 290 827 52520 333 486 323 861 234 271 214 422 797 778 429 309 685 559 200 414 279 632 99 271 444 269 442 342 282 535 98 408 521 197 257 855 184 574 74 229 637 102 672 1218 613 398 399 507 364 416 50838 224 336 76610 742 401 383 244 198 349 271 374 803 519 113 1799.3800000000 76 113 11 9 1797.6000000000 1800.2200000000 2.6200000000 283 2158 1.0000000000 1 4 1800.0300000000 161.1070777673 9 80 154.3333333333 False False 68 155 92 66 100 360 165 293 90 114 1804.5800000000 76 114 88 88 1803.0100000000 1805.8600000000 2.8500000000 284 2069 2.6000000000 1 5 1804.6600000000 1981.3175851821 88 100 12494.4318181818 False False 22486 21983 10925 19942 5780 19342 3403 9403 15907 3957 5414 17698 3052 13974 4446 16263 23319 20794 4829 25413 22690 13505 11863 5763 9746 3190 4108 19542 4348 12148 2944 19539 11478 12931 22980 12169 17439 8579 19613 9759 23853 5901 9092 11392 7311 3897 12963 9392 5060 20036 8390 3733 4563 24921 8023 13393 20895 22979 19490 13318 6740 11616 22121 2784 5761 24918 5067 19128 22803 17975 14828 11835 8395 20485 2408 23274 5066 6082 23382 1751 23479 3698 19251 4458 9011 3024 4439 14465 115 1813.2700000000 76 115 89 88 1812.3100000000 1814.6200000000 2.3100000000 287 1876 9.0000000000 1 1 1813.2700000000 6356.9545454545 88 100 6356.9545454545 False False 6705 4831 4449 8274 10228 7990 8441 6380 8506 284 6600 8150 6488 7163 9294 815 10250 8128 6593 10771 11217 5725 6979 6319 6724 305 6585 9516 10935 3429 214 5940 6613 488 11421 7677 4179 6456 4554 6326 5772 6498 3424 6502 6775 6354 6464 6590 9275 10182 6251 6381 6580 6264 7545 563 10063 11220 6910 647 2239 2915 5848 10042 8034 10502 9492 5514 4675 6908 4700 5265 322 5772 92 6967 11325 367 7371 11110 10803 6476 6911 6415 3824 6377 6451 493 116 1817.1300000000 76 116 39 33 1815.6000000000 1820.9900000000 5.3900000000 287 1875 9.0000000000 1 1 1817.1300000000 4811.8787878787 33 100 4811.8787878787 False False 4473 8963 5303 100 4438 4037 7187 4741 4709 4853 5044 78 4548 4735 5027 4637 4263 4249 4774 4792 4702 7328 8790 4575 5110 4369 8336 7167 70 4498 4227 4364 4305 117 1825.7000000000 76 117 12 9 1823.9200000000 1827.6200000000 3.7000000000 291 1850 1.0000000000 1 1 1825.7000000000 70.3333333333 9 50 70.3333333333 False False 55 61 75 75 50 75 109 69 64 118 1830.6000000000 76 118 7 6 1829.6600000000 1831.4000000000 1.7400000000 292 1849 1.0000000000 1 1 1830.6000000000 101.6666666666 6 80 101.6666666666 False False 89 86 99 53 66 217 119 1835.5300000000 76 119 5 5 1835.4600000000 1835.9100000000 0.4500000000 294 1829 0.7282608695 35 92 1835.6200000000 480.7908881172 5 100 942.0000000000 False False 1756 712 671 247 1324 120 1840.0900000000 76 120 92 88 1839.4300000000 1841.1900000000 1.7600000000 296 2590 0.6976744186 24 43 1840.8200000000 1278.5620871461 88 100 577.5340909090 False False 271 410 480 561 345 502 935 822 610 2809 275 837 735 454 237 296 546 593 713 602 605 235 540 481 877 1033 868 577 512 282 964 278 776 374 763 1394 287 382 419 1903 268 951 149 499 539 330 126 671 444 352 1145 807 519 527 278 374 544 739 1511 324 152 167 288 532 630 817 170 433 204 413 118 83 131 242 381 499 501 2009 551 299 832 1017 345 105 120 1388 427 289 121 1845.2100000000 76 121 10 10 1844.4200000000 1846.1100000000 1.6900000000 298 2584 1.0000000000 1 1 1845.2100000000 61.7000000000 10 33 61.7000000000 False False 61 71 65 65 67 60 51 55 62 60 122 1851.0500000000 76 122 103 86 1848.0100000000 1852.3100000000 4.3000000000 301 2524 7.2000000000 1 5 1851.3000000000 4456.5084628584 86 100 1275.7558139534 False False 1844 413 215 172 211 694 202 747 348 2154 315 2121 362 350 248 99 78 5437 3350 81 274 874 459 2913 1107 1907 85 85 395 697 171 8006 186 200 7394 1370 533 222 8452 234 5862 146 6770 639 327 248 629 180 1700 6122 3725 359 410 307 81 117 335 270 200 158 354 192 301 4956 167 445 259 363 315 201 130 524 1033 2167 165 1871 501 92 169 4322 1631 149 206 5087 323 202 123 1856.4700000000 76 123 33 28 1856.0200000000 1857.5500000000 1.5300000000 303 2494 2.0000000000 1 1 1856.4700000000 99.6785714285 28 100 99.6785714285 False False 88 75 82 149 166 64 146 101 92 82 113 120 77 169 141 52 118 140 75 96 74 114 65 72 112 67 62 79 124 1860.4600000000 76 124 87 78 1859.9200000000 1861.2200000000 1.3000000000 304 2415 21.5000000000 1 2 1860.5900000000 2686.9711967700 78 100 1170.2179487179 False False 1558 321 131 101 180 532 138 535 173 1476 278 1757 296 255 167 4959 2639 202 750 343 2563 1122 1595 83 369 805 7178 135 6477 1201 437 146 7088 158 4937 91 6101 558 289 206 522 253 1349 4937 3474 243 345 236 63 89 189 186 122 80 246 149 219 4054 120 300 146 221 159 137 99 339 957 1699 137 1833 268 3550 1325 159 114 4234 251 143 125 1866.7400000000 76 125 94 66 1864.9100000000 1868.5800000000 3.6700000000 305 2335 79.0000000000 1 1 1866.7400000000 524.1212121212 66 100 524.1212121212 False False 71 121 100 69 103 485 116 147 6011 107 120 155 110 120 89 63 193 96 119 55 90 64 5233 138 105 199 3206 65 120 182 166 199 69 69 232 219 105 66 98 90 70 86 174 107 99 98 150 294 105 387 88 134 67 84 4492 74 223 7545 80 222 169 125 70 208 72 204 126 1872.0100000000 76 126 9 9 1870.4800000000 1872.3100000000 1.8300000000 307 2300 3.0000000000 1 1 1872.0100000000 1175.3333333333 9 100 1175.3333333333 False False 2182 70 1599 1279 67 80 2105 3117 79 127 1874.6000000000 76 127 7 5 1874.1000000000 1875.5200000000 1.4200000000 308 2279 1.0000000000 1 1 1874.6000000000 362.8000000000 5 67 362.8000000000 False False 481 80 573 278 402 128 1877.1400000000 76 128 98 85 1876.3600000000 1879.4100000000 3.0500000000 308 3213 8.0000000000 1 1 1877.1400000000 1377.6588235294 85 100 1377.6588235294 False False 1206 422 267 263 303 892 787 994 398 3385 714 1859 201 264 411 296 412 4412 3099 284 176 867 966 2468 78 2464 1869 200 251 451 1694 282 8164 415 421 7213 998 386 309 8266 475 6014 76 5519 170 1141 188 200 1535 5009 2195 267 629 631 274 365 366 429 192 103 441 657 327 5122 118 572 325 309 452 167 82 931 2766 2364 866 4120 753 463 307 4083 1469 126 4615 367 714 129 1881.8400000000 76 129 80 67 1880.2400000000 1884.4500000000 4.2100000000 311 3095 24.0000000000 1 1 1881.8400000000 632.1044776119 67 100 632.1044776119 False False 1694 103 117 156 467 272 691 429 1422 132 100 77 3155 2421 136 507 401 999 78 528 484 88 372 146 101 210 71 1373 371 104 437 199 596 452 119 291 85 556 2853 3142 134 232 113 127 95 93 290 3004 92 128 121 271 80 103 249 614 1920 925 292 182 2100 1435 367 167 3109 104 69 130 1888.1400000000 76 130 13 9 1886.3800000000 1889.6800000000 3.3000000000 311 3341 1.0000000000 1 1 1888.1400000000 71.5555555555 9 80 71.5555555555 False False 61 71 87 57 79 92 57 85 55 131 1893.6000000000 76 131 42 39 1892.6800000000 1894.4700000000 1.7900000000 313 3324 10.0000000000 1 1 1893.6000000000 156.3333333333 39 100 156.3333333333 False False 391 131 70 208 59 68 92 203 181 141 100 144 83 261 79 104 246 144 130 63 108 799 62 200 654 70 102 99 76 162 150 80 118 55 121 83 107 66 87 132 1897.2400000000 76 132 34 32 1896.6100000000 1897.8200000000 1.2100000000 314 3348 0.9000000000 7 20 1897.2600000000 808.1978601418 32 100 367.0937500000 False False 117 86 423 234 504 347 65 264 319 180 246 1038 969 116 974 835 520 104 175 641 168 79 87 659 100 380 294 582 52 494 158 537 133 1900.0000000000 76 133 43 35 1899.2000000000 1900.8000000000 1.6000000000 314 3342 1.0000000000 1 1 1900.0000000000 80.2000000000 35 100 80.2000000000 False False 61 86 101 73 79 146 112 94 94 95 100 72 62 63 60 69 98 68 67 110 97 65 73 83 85 79 73 60 76 55 64 58 80 71 78 134 1905.6400000000 76 134 33 27 1905.0500000000 1906.8000000000 1.7500000000 315 3407 1.0000000000 1 1 1905.6400000000 89.2962962962 27 83 89.2962962962 False False 72 59 117 73 69 101 70 99 95 73 115 97 80 59 64 242 80 61 56 96 72 67 63 139 122 111 59 135 1909.0600000000 76 135 9 7 1907.7900000000 1909.9400000000 2.1500000000 315 3386 13.0000000000 1 1 1909.0600000000 195.5714285714 7 80 195.5714285714 False False 335 441 176 82 199 75 61 136 1914.6700000000 76 136 31 24 1913.6400000000 1915.4600000000 1.8200000000 316 2692 0.2307692307 11 13 1914.5000000000 134.8805500372 24 83 79.4583333333 False False 77 133 64 67 73 80 115 74 64 94 73 108 80 68 98 63 63 73 66 76 56 62 109 71 137 1917.3700000000 76 137 15 14 1916.3800000000 1918.3200000000 1.9400000000 316 2693 0.3076923076 5 13 1914.9400000000 217.2311718444 14 100 316.0714285714 False False 167 740 461 209 340 288 60 261 222 518 187 318 589 65 138 1920.8700000000 76 138 51 37 1919.2800000000 1921.9200000000 2.6400000000 316 2715 8.0000000000 1 1 1920.8700000000 121.7567567567 37 100 121.7567567567 False False 190 141 145 83 70 102 113 94 66 66 106 84 89 143 132 112 92 139 88 474 56 104 149 530 68 83 71 94 88 110 64 73 65 82 194 82 63 139 1927.6000000000 76 139 21 17 1926.5700000000 1928.2100000000 1.6400000000 322 2779 0.6500000000 15 20 1927.7900000000 181.1215328773 17 67 112.9411764705 False False 191 65 56 71 80 70 90 101 96 76 89 342 72 337 51 75 58 140 1932.7400000000 76 140 84 62 1931.7100000000 1935.4400000000 3.7300000000 323 2970 0.7500000000 2 4 1932.6800000000 152.2132696626 62 100 121.4838709677 False False 154 106 109 75 310 110 126 130 87 140 119 112 111 96 95 159 71 83 124 129 149 69 70 91 124 197 170 82 136 87 242 128 119 204 123 99 152 143 205 121 194 80 72 70 173 72 106 166 120 81 79 105 74 67 62 98 82 143 151 72 199 109 141 1940.2000000000 76 141 88 88 1939.4000000000 1940.8700000000 1.4700000000 326 2865 11.0000000000 1 1 1940.2000000000 1882.6590909090 88 100 1882.6590909090 False False 694 575 495 2190 1578 1128 2117 3197 784 408 3144 2720 1908 932 2023 298 675 4139 4131 1302 758 987 2916 2869 4912 435 5443 652 889 534 109 594 5952 166 916 5029 451 3019 520 8444 454 4321 494 5253 4538 3387 1212 3815 2009 1754 6091 3526 3591 516 2652 156 1808 637 4687 279 178 420 538 1165 2448 1126 1871 474 555 1642 572 640 67 1454 91 844 1937 430 1456 806 962 3035 877 2953 574 4514 2689 143 142 1945.7100000000 76 142 91 83 1944.1900000000 1947.3200000000 3.1300000000 327 3021 1.3333333333 1 6 1945.0900000000 2222.6160623479 83 100 421.6385542168 False False 136 352 495 485 373 805 110 640 2712 516 777 277 408 239 163 491 109 185 393 203 189 98 2186 87 346 166 578 1849 108 179 82 351 129 82 112 89 363 159 174 207 511 329 257 111 370 687 106 94 85 265 116 246 431 312 267 170 854 141 393 412 97 374 997 285 163 221 204 144 151 2243 66 195 3997 255 113 464 120 89 361 96 164 308 329 143 1950.3700000000 76 143 14 14 1949.5500000000 1951.1100000000 1.5600000000 328 2991 0.2000000000 2 15 1950.2400000000 140.8235087982 14 33 95.3571428571 False False 75 167 106 112 113 75 69 74 148 93 54 85 69 95 144 1954.2300000000 76 144 5 5 1953.9500000000 1954.5500000000 0.6000000000 330 3688 0.7500000000 15 32 1954.0400000000 319.8673702542 5 83 343.6000000000 False False 187 510 263 532 226 145 1959.9300000000 76 145 97 84 1959.1400000000 1960.8000000000 1.6600000000 332 3700 1.0000000000 1 1 1959.9300000000 207.5476190476 84 100 207.5476190476 False False 132 84 143 333 132 383 147 146 201 298 701 106 124 133 182 126 301 151 729 162 214 86 272 157 225 150 112 157 75 233 109 209 136 70 277 87 155 441 59 155 178 112 177 1038 695 236 129 146 237 98 93 541 242 125 76 182 198 148 86 210 218 136 185 124 89 270 203 85 298 204 208 174 62 72 276 131 87 284 84 711 97 93 189 114 146 1964.4400000000 76 146 25 22 1963.2800000000 1965.8300000000 2.5500000000 334 3701 0.1111111111 11 27 1964.4600000000 162.0640985899 22 83 82.3181818181 False False 118 94 58 131 77 107 72 56 68 79 61 72 102 71 85 57 117 65 56 82 103 80 147 1978.7400000000 76 147 101 77 1977.6600000000 1980.6400000000 2.9800000000 336 3733 1.5000000000 1 2 1978.8000000000 352.3103365404 77 100 138.2727272727 False False 78 133 98 165 77 136 90 166 155 70 156 193 113 63 66 133 167 171 139 221 174 189 296 80 160 180 67 66 89 307 66 114 236 100 129 138 430 138 233 219 186 118 83 104 86 178 183 153 129 150 100 79 151 247 222 88 83 63 114 88 98 174 118 139 104 64 58 116 123 158 73 190 172 67 80 190 117 148 1984.0400000000 76 148 5 5 1983.9200000000 1984.2500000000 0.3300000000 338 3778 94.0000000000 1 1 1984.0400000000 2292.0000000000 5 100 2292.0000000000 False False 2858 2123 1366 1472 3641 149 1987.4300000000 76 149 54 40 1986.0200000000 1989.2600000000 3.2400000000 338 3837 1.0000000000 1 1 1987.4300000000 135.6500000000 40 100 135.6500000000 False False 98 61 143 152 151 88 103 90 97 234 122 144 80 394 131 117 172 166 90 137 203 121 121 98 108 251 209 238 92 70 109 92 93 148 59 76 125 141 198 104 150 1997.4800000000 76 150 89 88 1996.7700000000 1998.4800000000 1.7100000000 341 3865 42.0000000000 1 1 1997.4800000000 753.5227272727 88 100 753.5227272727 False False 212 500 805 1560 961 795 458 1199 1233 669 899 2754 889 470 701 123 750 2033 858 611 1355 514 1025 1085 988 488 1080 998 347 407 428 917 829 184 678 792 171 468 462 1722 300 694 230 456 1234 680 356 1041 876 1361 1381 743 673 434 646 110 1300 1420 2178 79 330 228 291 912 1018 766 267 983 421 504 564 348 75 787 533 613 487 771 1267 425 901 754 325 338 389 1328 937 138 151 2003.1800000000 76 151 16 14 2002.3700000000 2004.6400000000 2.2700000000 344 3914 3.5000000000 1 2 2003.1200000000 170.9138778256 14 100 154.0714285714 False False 222 51 420 79 249 64 101 57 444 197 83 69 50 71 152 2012.7500000000 76 152 5 5 2012.2000000000 2013.1900000000 0.9900000000 347 3408 1.0000000000 1 1 2012.7500000000 81.4000000000 5 60 81.4000000000 False False 66 120 88 55 78 153 2022.5600000000 76 153 5 5 2022.0900000000 2023.2400000000 1.1500000000 350 3409 1.0000000000 1 1 2022.5600000000 70.2000000000 5 33 70.2000000000 False False 60 57 74 62 98 154 2034.0600000000 76 154 5 5 2033.7000000000 2034.3800000000 0.6800000000 354 3413 0.5000000000 1 4 2033.9000000000 270.8152507768 5 100 282.4000000000 False False 270 186 145 409 402 155 2045.9700000000 76 155 94 94 2044.9500000000 2047.3200000000 2.3700000000 359 3419 0.8500000000 8 20 2046.0000000000 237.4177291692 94 100 675.2127659574 False False 835 718 331 502 489 1265 690 865 901 1820 603 1080 359 935 748 702 883 620 984 1125 468 659 1023 484 712 586 943 497 571 400 940 482 292 666 310 860 607 590 689 347 1214 1115 404 726 762 1143 354 436 697 636 357 245 419 948 497 1155 777 384 688 174 631 437 640 661 566 707 698 450 261 767 992 840 433 694 417 392 824 762 234 606 922 453 657 1395 1143 619 770 591 394 596 328 1127 369 382 156 2079.0800000000 76 156 88 88 2078.3300000000 2080.7200000000 2.3900000000 374 3487 51.0000000000 1 1 2079.0800000000 4539.8750000000 88 100 4539.8750000000 False False 2449 2154 9465 2962 12991 14636 3311 4809 14811 7812 3429 4234 2386 2262 13787 1023 2712 4083 4842 3508 3207 1563 4460 3301 4320 7706 4935 1893 1212 7244 8076 2936 5088 458 2965 5114 1736 3880 1592 6818 2189 3535 966 4651 5892 2970 1828 3555 15332 2237 5270 3930 5083 2592 2861 683 2331 2815 3619 879 9366 1890 1974 1349 15223 3524 14538 13182 1770 2870 2491 1348 334 2893 3385 2453 4104 9307 4479 1120 2562 3694 1661 2740 922 5403 14930 609 157 2091.6200000000 76 157 85 58 2089.8600000000 2093.5100000000 3.6500000000 378 3627 10.0000000000 1 1 2091.6200000000 133.1896551724 58 100 133.1896551724 False False 91 82 90 109 78 105 136 105 541 87 145 67 81 105 129 177 97 67 81 185 266 214 62 217 62 216 64 181 253 130 117 102 84 83 62 229 171 137 74 123 79 73 115 70 105 138 119 92 79 85 79 86 581 53 62 159 90 255 158 2099.1200000000 76 158 24 20 2098.1400000000 2100.5300000000 2.3900000000 380 3673 35.0000000000 1 1 2099.1200000000 272.2000000000 20 100 272.2000000000 False False 109 75 929 63 70 60 694 73 589 70 68 60 53 76 89 80 80 51 644 1511 159 2114.1400000000 76 159 6 6 2113.1700000000 2114.9800000000 1.8100000000 384 3687 1.0000000000 1 1 2114.1400000000 65.0000000000 6 50 65.0000000000 False False 67 54 52 79 61 77 160 2136.2400000000 76 160 71 67 2134.5000000000 2136.9200000000 2.4200000000 394 4419 0.7894736842 15 38 2136.2100000000 935.2563470664 67 100 328.8059701492 False False 169 358 443 98 255 159 383 262 596 247 119 439 547 450 212 446 225 224 683 288 382 345 283 123 642 927 549 118 190 348 938 431 511 616 408 243 108 244 64 431 383 233 479 413 159 378 426 558 389 86 215 151 83 398 83 81 148 322 201 646 84 400 289 129 228 435 129 161 2142.2900000000 76 161 72 72 2141.5300000000 2143.8100000000 2.2800000000 395 4346 20.0000000000 1 1 2142.2900000000 7418.3333333333 72 100 7418.3333333333 False False 2104 11552 2433 16081 1916 4390 9263 6661 3676 17634 3526 2019 3558 14160 16697 6548 3109 14152 1071 5552 6265 17618 6036 10872 2097 3399 17679 15982 16056 1526 3609 11056 15293 14128 16569 730 16439 6705 3950 1232 8707 2973 13523 6000 5615 7049 14704 6683 14011 14234 16020 2116 1613 13317 4502 3268 3212 4702 11682 2256 548 1201 4568 2688 979 12392 4458 1490 3264 697 6983 5322 162 2159.1600000000 76 162 67 47 2157.8200000000 2160.6600000000 2.8400000000 400 4282 2.0000000000 1 1 2159.1600000000 178.2978723404 47 100 178.2978723404 False False 229 87 108 60 122 127 194 316 100 160 564 323 106 99 93 113 167 95 122 138 53 139 79 170 164 64 100 196 101 79 93 178 436 607 77 59 122 157 51 353 80 296 86 407 187 120 603 163 2171.7000000000 76 163 48 39 2171.0000000000 2173.0900000000 2.0900000000 401 4256 1.2000000000 1 5 2171.3800000000 321.9593915953 39 100 147.2564102564 False False 72 87 86 98 255 88 59 85 105 86 57 82 126 136 374 512 101 101 93 63 67 376 335 79 77 76 315 82 87 69 61 66 88 60 775 70 223 71 100 164 2181.3600000000 76 164 47 37 2180.5200000000 2182.3500000000 1.8300000000 402 4517 2.0000000000 1 1 2181.3600000000 101.1081081081 37 100 101.1081081081 False False 63 64 98 92 81 69 94 162 102 54 74 137 117 95 108 84 90 61 203 68 125 105 143 99 56 163 142 150 83 78 76 75 88 79 75 138 150 165 2200.1400000000 76 165 68 61 2199.2000000000 2201.5800000000 2.3800000000 411 4503 0.6666666666 2 3 2200.1400000000 308.7968820777 61 100 99.1803278688 False False 105 77 140 97 93 121 75 133 103 118 67 114 104 189 169 89 64 92 74 78 78 104 87 89 81 76 64 84 72 154 151 92 79 109 149 63 77 65 64 61 103 175 212 104 84 70 80 71 108 108 68 50 72 117 68 95 93 114 60 236 61 166 2224.8000000000 76 166 56 43 2223.5400000000 2226.0600000000 2.5200000000 420 4492 1.3333333333 2 3 2224.8000000000 109.6618793757 43 100 99.7674418604 False False 82 69 89 51 104 90 90 71 83 175 81 86 62 127 122 62 117 109 86 70 66 73 191 76 105 105 113 120 62 76 150 154 155 109 92 78 82 113 74 65 84 128 193 167 2232.1400000000 76 167 14 13 2231.5800000000 2233.1100000000 1.5300000000 423 4477 0.6666666666 5 6 2231.8100000000 113.6163605867 13 83 77.0769230769 False False 98 70 70 71 68 71 77 121 52 76 83 52 93 168 2236.9200000000 76 168 5 5 2236.5100000000 2237.8800000000 1.3700000000 425 4058 1.0000000000 1 1 2236.9200000000 442.0000000000 5 100 442.0000000000 False False 592 119 524 441 534 169 2244.6100000000 76 169 91 91 2241.7200000000 2245.7100000000 3.9900000000 427 3994 5.0000000000 1 1 2244.6100000000 1723.7362637362 91 100 1723.7362637362 False False 1402 1873 1427 4720 1073 1605 903 2346 2663 1750 1643 3366 1483 1219 1940 1029 2933 4201 2120 1697 3289 1043 2263 1570 2853 966 967 1705 2535 336 1340 338 1045 2566 303 3444 2190 1106 1524 1386 2842 1712 2069 1124 2434 1667 1311 470 976 2124 1287 3843 1876 1828 1867 1896 1267 1026 3965 3495 5287 873 1032 1060 1627 440 1783 1737 1544 412 1915 1512 1612 1119 1074 257 1144 920 1696 583 1750 1723 815 2807 1574 983 1262 498 2003 1942 635 170 2253.9700000000 76 170 5 5 2252.8900000000 2254.7900000000 1.9000000000 430 3950 1.0000000000 1 1 2253.9700000000 75.2000000000 5 40 75.2000000000 False False 64 78 56 110 68 171 2265.4400000000 76 171 23 18 2263.7100000000 2266.8600000000 3.1500000000 432 3933 1.5000000000 1 2 2265.5600000000 194.1078238100 18 100 158.9444444444 False False 58 89 96 152 65 137 100 141 83 116 133 131 52 73 1013 217 80 125 172 2273.1300000000 76 172 23 22 2271.5400000000 2274.2700000000 2.7300000000 435 4244 1.0000000000 1 1 2273.1300000000 95.1363636363 22 100 95.1363636363 False False 67 74 61 159 60 69 84 123 188 78 68 64 166 232 65 130 56 59 56 57 104 73 173 2286.1600000000 76 173 61 61 2284.6200000000 2287.6300000000 3.0100000000 438 4112 17.0000000000 1 1 2286.1600000000 11132.5901639344 61 100 11132.5901639344 False False 13091 9011 11614 11875 16645 14948 16531 10737 9638 14040 13953 16279 10238 6174 13719 11290 16701 15685 7492 3071 16731 12324 14865 9067 10281 8944 14137 11749 15583 4064 16452 13850 16354 6640 8907 10542 16143 14506 13830 12223 5111 10146 9856 12965 75 2723 10705 16454 9770 6570 3919 6579 6014 15178 6993 8941 15727 9234 14936 3476 13792 174 2291.1400000000 76 174 66 65 2289.3300000000 2293.3100000000 3.9800000000 438 4111 30.0000000000 1 2 2291.2600000000 100.0000000000 65 100 2055.2461538461 False False 2279 986 1189 1399 930 2646 1888 4515 1199 946 1502 8223 3562 1072 589 1566 1261 3372 135 4300 746 113 323 2571 1373 2263 1544 1158 1015 5043 1286 2144 404 2390 4902 2759 630 890 1102 4227 7165 8951 1331 455 1133 1120 1441 261 1111 3838 1027 679 333 601 519 94 2841 382 654 957 5565 1427 2014 375 8875 175 2294.7800000000 76 175 7 6 2294.2400000000 2295.4000000000 1.1600000000 439 4059 1.0000000000 1 1 2294.7800000000 76.1666666666 6 60 76.1666666666 False False 71 95 74 54 77 86 176 2301.8000000000 76 176 62 53 2300.8300000000 2302.6300000000 1.8000000000 440 4671 32.0000000000 1 1 2301.8000000000 538.4528301886 53 100 538.4528301886 False False 867 148 167 162 239 218 1443 136 121 218 2659 1359 98 65 187 128 412 414 327 165 235 581 90 139 521 157 253 321 538 328 101 99 127 426 2317 2977 166 74 147 112 183 152 1333 249 99 101 79 1200 76 2018 574 265 2967 177 2304.1800000000 76 177 6 6 2303.4300000000 2304.6900000000 1.2600000000 441 4714 0.4285714285 1 7 2304.0900000000 299.7640257657 6 100 287.0000000000 False False 67 355 288 178 313 521 178 2323.4400000000 76 178 7 6 2322.7900000000 2324.2400000000 1.4500000000 450 4620 1.0000000000 1 1 2323.4400000000 71.0000000000 6 40 71.0000000000 False False 73 70 88 57 76 62 179 2342.0700000000 76 179 5 5 2341.7800000000 2342.2400000000 0.4600000000 457 4634 9.6666666666 1 3 2341.9600000000 182.5940960391 5 100 259.0000000000 False False 298 242 152 193 410 180 2352.4700000000 76 180 50 37 2349.6800000000 2354.1300000000 4.4500000000 462 4757 1.0000000000 1 1 2352.4700000000 103.9729729729 37 100 103.9729729729 False False 82 200 88 96 95 82 151 95 96 61 252 125 95 77 107 72 60 151 51 93 83 114 70 53 63 155 90 98 62 76 73 62 172 248 114 73 112 181 2359.5300000000 76 181 83 83 2359.0700000000 2360.3100000000 1.2400000000 463 4794 25.0000000000 1 1 2359.5300000000 423.6626506024 83 100 423.6626506024 False False 614 220 209 620 172 503 359 620 491 301 539 803 327 394 594 659 581 785 600 574 129 827 485 575 388 397 293 313 245 402 246 649 302 344 525 194 686 323 337 115 481 628 257 172 396 255 330 532 695 1118 399 363 341 442 495 521 398 250 264 314 381 258 631 257 367 265 439 274 189 237 455 404 339 511 307 356 658 302 236 73 1010 374 450 182 2369.3500000000 76 182 5 5 2369.2800000000 2369.6600000000 0.3800000000 466 4751 51.0000000000 1 1 2369.3500000000 544.2000000000 5 100 544.2000000000 False False 736 413 345 212 1015 183 2386.9100000000 76 183 9 8 2385.5300000000 2388.1700000000 2.6400000000 473 4756 1.0000000000 1 1 2386.9100000000 65.8750000000 8 33 65.8750000000 False False 65 56 82 53 71 58 68 74 184 2408.9300000000 76 184 5 5 2408.7100000000 2409.2900000000 0.5800000000 481 4561 32.0000000000 1 1 2408.9300000000 773.4000000000 5 100 773.4000000000 False False 862 846 572 396 1191 185 2411.7000000000 76 185 45 37 2410.8800000000 2412.8600000000 1.9800000000 481 4606 1.0000000000 1 1 2411.7000000000 84.9189189189 37 100 84.9189189189 False False 90 85 86 88 95 60 78 81 70 64 103 80 103 107 79 68 66 65 104 114 86 69 57 130 80 114 100 67 75 76 105 70 84 91 84 106 62 186 2414.6900000000 76 186 5 5 2414.5200000000 2414.9200000000 0.4000000000 481 4532 0.4444444444 41 45 2414.5400000000 138.4875070173 5 100 160.0000000000 False False 211 108 113 115 253 187 2447.7800000000 76 187 18 5 2444.8900000000 2450.2200000000 5.3300000000 491 4603 0.3333333333 6 6 2446.6600000000 157.0780061632 5 100 148.0000000000 False False 199 153 98 71 219 188 2453.4000000000 76 188 7 5 2452.7300000000 2454.4300000000 1.7000000000 491 4618 1.0000000000 1 1 2453.4000000000 126.0000000000 5 80 126.0000000000 False False 129 103 73 67 258 189 2458.2300000000 76 189 7 7 2457.4300000000 2459.2300000000 1.8000000000 492 4619 1.0000000000 1 1 2458.2300000000 567.0000000000 7 100 567.0000000000 False False 60 947 247 738 55 484 1438 190 2497.2600000000 76 190 10 8 2496.1300000000 2497.7800000000 1.6500000000 506 4607 1.0000000000 1 1 2497.2600000000 117.5000000000 8 83 117.5000000000 False False 78 147 103 53 131 194 103 131 191 2515.5600000000 76 191 20 15 2514.7700000000 2516.9100000000 2.1400000000 510 4608 0.2187500000 13 32 2515.3500000000 259.9257372566 15 67 154.3333333333 False False 86 302 232 112 174 178 52 160 91 234 71 257 98 166 102 192 2550.7400000000 76 192 14 11 2549.9100000000 2551.8600000000 1.9500000000 517 5006 1.0000000000 1 1 2550.7400000000 82.2727272727 11 100 82.2727272727 False False 59 72 98 82 77 69 103 62 119 72 92 193 2571.9800000000 76 193 38 35 2568.7500000000 2572.7100000000 3.9600000000 524 4994 2.0000000000 1 1 2571.9800000000 104.4857142857 35 83 104.4857142857 False False 98 70 72 228 107 197 182 58 106 80 87 60 109 106 88 65 81 61 56 104 113 100 127 73 65 118 134 129 170 110 93 69 146 80 115 194 2604.2500000000 76 194 27 25 2603.0900000000 2605.7300000000 2.6400000000 530 5113 1.0000000000 1 1 2604.2500000000 82.9600000000 25 60 82.9600000000 False False 83 61 94 76 93 71 68 65 82 108 61 75 79 112 102 57 74 82 145 65 62 77 96 129 57 195 2621.2800000000 76 195 104 88 2619.4500000000 2625.4900000000 6.0400000000 531 5007 1.0000000000 3 4 2621.2600000000 757.4083806115 88 100 8605.2045454545 False False 10207 9404 5670 6069 9960 12129 11138 11211 11238 2152 11738 7759 11932 10963 12208 7172 7678 8519 9275 11974 10834 6191 12017 12125 11177 1443 8188 6605 10443 8324 1141 5295 10588 3327 10675 11444 6746 12636 6247 6016 10120 9294 4081 9645 7540 11189 6898 11991 11582 5973 7815 10517 10485 10294 11057 4388 9523 9463 7619 5467 4940 5769 7763 12063 11549 12860 12083 10827 6491 8353 6845 5345 2052 7990 1511 11178 11515 3382 11340 10728 9771 11535 6254 11557 3301 9510 11970 3977 196 2627.6900000000 76 196 7 6 2627.1500000000 2628.2000000000 1.0500000000 533 4935 1.0000000000 1 1 2627.6900000000 83.6666666666 6 33 83.6666666666 False False 78 98 79 85 94 68 197 2631.3400000000 76 197 13 11 2630.0700000000 2633.2200000000 3.1500000000 534 4934 1.0000000000 1 1 2631.3400000000 71.8181818181 11 50 71.8181818181 False False 62 73 72 53 93 83 67 74 72 82 59 198 2634.2400000000 76 198 5 5 2634.0600000000 2634.8200000000 0.7600000000 535 4968 1.0000000000 1 1 2634.2400000000 67.4000000000 5 33 67.4000000000 False False 53 50 71 70 93 199 2668.2400000000 76 199 24 19 2666.9100000000 2670.0100000000 3.1000000000 546 4962 10.0000000000 1 1 2668.2400000000 186.2631578947 19 100 186.2631578947 False False 105 304 223 121 433 101 83 119 74 269 65 94 321 54 67 463 95 437 111 200 2692.6900000000 76 200 21 17 2691.2700000000 2694.2000000000 2.9300000000 554 4899 1.0000000000 1 1 2692.6900000000 114.2941176470 17 100 114.2941176470 False False 111 231 59 97 92 96 80 50 165 100 86 90 93 186 161 154 92 201 2701.0000000000 76 201 27 19 2700.3400000000 2701.9800000000 1.6400000000 556 4883 0.4375000000 11 16 2701.1000000000 153.6225621709 19 100 101.2631578947 False False 115 94 94 97 122 63 62 137 92 73 135 92 89 74 100 173 154 68 90 202 2705.1700000000 76 202 5 5 2705.0600000000 2705.6500000000 0.5900000000 557 4933 1.0000000000 1 1 2705.1700000000 75.8000000000 5 33 75.8000000000 False False 63 74 79 77 86 203 2716.5000000000 76 203 5 5 2716.3100000000 2717.1000000000 0.7900000000 561 4904 12.8888888888 2 9 2716.5000000000 418.1988490770 5 100 774.2000000000 False False 667 519 610 402 1673 204 2721.8800000000 76 204 63 48 2720.2800000000 2723.4500000000 3.1700000000 562 4857 40.0000000000 1 1 2721.8800000000 221.7500000000 48 100 221.7500000000 False False 60 94 73 98 83 79 1307 88 85 86 74 75 123 101 103 165 886 138 62 765 185 70 155 281 71 140 176 180 126 79 71 106 138 77 66 95 177 78 79 91 957 65 69 2269 50 52 85 111 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 205 2733.6000000000 76 205 12 11 2732.0700000000 2734.1800000000 2.1100000000 565 4805 0.3170731707 33 41 2733.5600000000 185.6373203181 11 83 104.3636363636 False False 55 65 83 182 50 81 168 195 67 81 121 206 2738.5100000000 76 206 7 7 2737.7100000000 2739.4600000000 1.7500000000 566 4881 1.0000000000 1 1 2738.5100000000 56.7142857142 7 50 56.7142857142 False False 58 54 62 52 59 53 59 207 2742.6200000000 76 207 7 5 2741.6800000000 2743.0600000000 1.3800000000 567 4878 9.0000000000 2 2 2742.5300000000 102.3395928603 5 100 196.0000000000 False False 202 104 148 129 397 208 2789.2000000000 76 208 55 41 2786.5200000000 2791.4000000000 4.8800000000 576 5253 0.2500000000 6 12 2789.2800000000 173.6520860712 41 67 111.0243902439 False False 112 158 122 94 84 177 158 89 172 93 62 134 97 141 52 90 68 143 75 198 152 80 148 69 122 157 91 95 80 107 85 113 76 65 71 54 167 146 102 90 163 209 2801.2800000000 76 209 16 14 2799.8600000000 2803.1300000000 3.2700000000 578 5264 1.0000000000 1 1 2801.2800000000 86.6428571428 14 67 86.6428571428 False False 95 104 68 103 99 105 57 134 51 121 108 63 54 51 210 2809.3200000000 76 210 24 23 2806.8100000000 2811.1400000000 4.3300000000 579 5298 10.0000000000 1 1 2809.3200000000 150.3913043478 23 100 150.3913043478 False False 91 481 72 79 99 214 123 61 85 71 57 192 51 128 109 64 88 101 111 73 260 792 57 211 2819.1100000000 76 211 10 7 2817.7900000000 2820.8100000000 3.0200000000 581 5304 1.0000000000 1 1 2819.1100000000 77.7142857142 7 40 77.7142857142 False False 61 81 73 57 81 67 124 212 2833.1800000000 76 212 5 5 2832.7200000000 2833.5300000000 0.8100000000 585 5158 0.8395061728 44 162 2833.0900000000 1262.8939178625 5 100 1907.8000000000 False False 1924 1013 1462 1054 4086 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 213 2866.4600000000 76 213 5 5 2866.1300000000 2866.7000000000 0.5700000000 593 5203 0.7200000000 47 75 2866.2700000000 265.1366290018 5 100 318.2000000000 False False 285 183 246 159 718 214 2936.1700000000 76 214 8 7 2934.9000000000 2937.3900000000 2.4900000000 604 5225 1.0000000000 1 1 2936.1700000000 72.1428571428 7 33 72.1428571428 False False 72 52 110 70 63 73 65 215 3085.4000000000 76 215 42 35 3083.8500000000 3086.9100000000 3.0600000000 638 5243 2.0000000000 1 1 3085.4000000000 92.2571428571 35 83 92.2571428571 False False 103 81 136 71 60 110 74 140 105 99 115 123 58 73 70 112 69 82 64 73 108 72 88 87 121 88 94 87 132 107 51 105 110 78 83 216 3095.7900000000 76 216 5 5 3095.2000000000 3096.1100000000 0.9100000000 641 5118 0.6363636363 34 55 3095.7300000000 238.1175254408 5 100 274.0000000000 False False 350 117 226 127 550 217 3346.1500000000 76 217 37 34 3343.9000000000 3348.0500000000 4.1500000000 697 5153 15.0000000000 1 1 3346.1500000000 211.2058823529 34 100 211.2058823529 False False 140 170 106 641 243 159 134 128 366 162 63 169 119 373 120 87 65 69 155 78 226 64 305 388 156 150 210 132 235 1213 103 124 271 57 218 1079.4300000000 77 218 5109 94 980.6500000000 1194.2600000000 213.6100000000 25 5156 1.0000000000 1 1 1079.4300000000 4391.5531914893 94 100 4391.5531914893 False False 1192 1222 942 11107 1297 2150 12375 1397 2287 9218 6860 12835 2013 4432 1184 3722 2700 11066 6199 2803 2262 1282 1439 4811 8594 1263 9435 9577 982 1229 1478 9581 1113 10057 1250 1123 10071 1027 1589 910 13903 2652 12956 1324 10770 11130 9710 1745 2006 1968 1080 1319 12551 9138 7291 5246 1989 1185 1781 1154 9900 1864 14734 1693 1089 1628 1458 1090 1264 1512 2292 1267 2053 1357 1150 1412 2215 3095 1266 2810 6876 1440 13257 23898 3120 1145 1462 2117 1186 5868 1116 6828 1275 1097 219 1197.4400000000 77 219 94 94 1196.8900000000 1198.7300000000 1.8400000000 53 143 0.4000000000 1 5 1197.4600000000 3587.4079169447 94 100 8346.9468085106 False False 11731 16427 12452 3223 2570 18228 4099 15812 17708 2307 6588 2561 4553 14691 4371 14648 9419 2520 5518 12129 10286 12466 7742 14825 6679 1788 2096 6219 5890 1895 7745 2744 18832 5761 9419 9562 11713 7748 18096 14042 7159 12370 4479 7664 6652 6422 7461 2202 10710 14104 4066 1925 3821 7516 5285 5235 17510 10245 10059 2034 3486 12214 5805 10447 7294 11485 11353 1807 3293 4726 15651 4719 1668 13337 11624 19756 11009 8284 6514 16875 2814 14667 2351 3096 17948 2079 10860 3787 9162 4875 9182 3631 4219 10573 220 1216.3800000000 77 220 652 94 1199.9100000000 1233.8500000000 33.9400000000 57 5114 1.0000000000 1 1 1216.3800000000 237.3191489361 94 100 237.3191489361 False False 98 296 173 216 227 182 235 201 124 2303 606 90 140 235 171 174 134 105 142 131 108 246 106 137 337 150 697 94 186 295 122 487 184 127 160 127 472 165 472 133 119 93 412 169 205 71 273 187 140 112 125 127 218 97 127 96 223 147 160 132 227 124 688 252 186 246 103 132 406 318 228 164 520 81 166 130 114 96 190 136 407 138 116 1192 146 301 395 135 117 255 129 121 176 152 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 221 1236.7300000000 77 221 94 94 1236.2900000000 1237.4000000000 1.1100000000 67 172 1.0000000000 13 26 1236.7100000000 757.2362462933 94 100 3196.5000000000 False False 3144 3702 2370 2471 2234 4455 4707 4046 4406 3807 3258 4200 2376 4476 2724 4491 5116 2845 4333 4081 3425 2869 3693 3500 4085 3330 2339 3594 2224 2226 3700 2648 2449 2644 2225 3033 3398 2121 3935 2334 4032 4047 2426 2963 2660 4300 2422 3355 2906 2639 2280 2260 2742 3659 3185 4078 3796 2162 3016 2156 2799 3515 3379 3714 2111 3876 2881 2039 2634 3999 4884 3156 2733 2907 2340 2529 2991 3416 2336 2639 3310 3040 3538 4912 4503 2932 4053 2680 2258 2217 2425 4108 3033 2486 222 1246.3000000000 77 222 164 79 1240.4200000000 1251.7100000000 11.2900000000 68 5115 1.0000000000 1 1 1246.3000000000 108.2405063291 79 100 108.2405063291 False False 83 86 79 90 84 230 126 78 70 77 78 51 113 67 88 315 77 72 57 90 61 117 93 127 105 88 65 105 87 92 98 92 149 63 86 107 110 341 90 92 72 98 77 88 68 54 83 292 157 82 70 134 85 111 68 134 76 79 95 139 98 79 93 83 107 87 144 80 167 109 61 111 111 129 98 94 463 61 135 223 1254.8800000000 77 223 106 89 1253.0700000000 1256.7800000000 3.7100000000 71 5116 1.0000000000 1 1 1254.8800000000 2337.7865168539 89 100 2337.7865168539 False False 773 1276 628 2305 2003 1311 2791 2414 2642 1607 4144 6036 2214 2465 2058 1674 2681 3568 4821 2004 2984 529 2617 3089 3987 2069 6754 1168 1149 1480 1207 743 3248 1377 1607 1818 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2310 3933 1958 1250 1214 1549 3919 8453 2433 2470 2884 7332 2777 106 1305 7333 1859 886 1513 558 4668 3261 857 1870 3173 3925 3148 1953 4657 2143 2306 2050 2605 6941 8672 81 3951 2752 1944 1393 7032 4033 4082 1801 3939 825 1125 2851 1193 681 1719 1445 1843 63 1120 1668 8339 1252 2242 1550 2660 2939 2153 743 3257 747 6240 1028 925 4449 579 2961 3076 5421 6683 1849 4612 2002 1098 226 1267.2800000000 77 226 42 29 1265.8400000000 1270.0700000000 4.2300000000 75 253 3.0000000000 3 3 1267.1400000000 134.4378939132 29 100 127.1724137931 False False 137 61 74 319 72 123 85 69 78 105 62 207 148 80 67 64 56 66 75 56 82 89 612 90 130 187 80 72 342 227 1273.0400000000 77 227 140 73 1270.9400000000 1277.6200000000 6.6800000000 76 5348 1.0000000000 1 1 1273.0400000000 177.6027397260 73 100 177.6027397260 False False 125 63 118 66 69 93 144 449 478 250 108 58 72 163 164 98 79 91 229 112 289 104 253 787 91 243 175 217 77 172 64 230 75 426 197 604 961 79 64 264 69 152 565 156 102 73 135 72 145 57 186 102 82 88 66 69 78 127 70 81 88 69 64 306 393 131 62 97 58 60 534 155 72 228 1282.0000000000 77 228 91 51 1278.7500000000 1286.1000000000 7.3500000000 79 5347 1.0000000000 1 1 1282.0000000000 76.8235294117 51 100 76.8235294117 False False 83 63 79 86 116 97 88 75 79 78 52 68 67 83 110 56 70 58 90 70 56 59 82 107 70 68 76 77 69 83 81 83 104 70 82 78 53 70 132 62 67 71 54 90 69 90 50 71 77 71 78 229 1287.4600000000 77 229 17 15 1286.8800000000 1288.4900000000 1.6100000000 83 5346 1.0000000000 1 1 1287.4600000000 71.7333333333 15 50 71.7333333333 False False 71 60 79 65 64 100 83 68 55 58 65 63 87 77 81 230 1296.6400000000 77 230 356 91 1289.6900000000 1307.5100000000 17.8200000000 85 5345 1.0000000000 1 1 1296.6400000000 529.2967032967 91 100 529.2967032967 False False 333 325 175 1555 213 306 653 475 231 1228 748 1665 385 309 188 207 295 1358 909 446 258 172 433 500 1672 612 1251 225 290 297 634 217 1229 215 311 1156 242 443 306 1857 367 837 99 1151 1258 830 77 218 343 154 75 1045 1206 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186 461 288 284 328 387 899 165 347 167 384 212 260 194 138 478 469 148 367 254 333 145 129 268 247 157 94 162 431 290 396 241 260 290 118 243 258 230 319 209 239 338 105 363 235 306 281 145 285 219 196 328 376 245 241 396 234 523 1435 431 438 274 319 232 213 126 495 207 429 233 1338.7600000000 77 233 48 37 1336.9300000000 1341.5800000000 4.6500000000 104 5342 1.0000000000 2 2 1338.6200000000 104.4576868468 37 67 70.8108108108 False False 54 105 51 63 77 62 68 64 68 59 77 75 92 76 59 76 81 103 71 52 59 77 79 56 60 54 74 61 65 65 66 72 51 80 121 84 63 234 1346.3000000000 77 234 116 86 1344.5800000000 1348.1400000000 3.5600000000 110 5341 1.0000000000 1 1 1346.3000000000 279.1279069767 86 100 279.1279069767 False False 187 468 849 248 505 810 118 763 230 96 135 82 266 598 231 287 104 123 260 322 208 120 56 77 151 127 534 79 398 154 229 216 148 812 181 201 162 268 251 311 102 189 257 52 64 211 130 586 237 485 77 138 357 131 292 244 254 316 189 1040 163 352 463 234 635 78 1261 361 273 217 202 215 236 173 190 89 166 332 70 319 93 207 141 195 413 211 235 1351.0600000000 77 235 87 60 1349.0400000000 1351.9800000000 2.9400000000 111 5333 0.6666666666 1 3 1350.9800000000 371.9361609169 60 100 168.6833333333 False False 89 58 184 87 221 81 90 546 231 368 71 102 189 109 99 124 60 151 129 328 110 171 79 98 72 219 92 149 80 189 227 72 184 315 817 84 155 326 267 163 145 272 187 453 73 130 71 63 92 69 64 64 102 341 67 164 136 83 254 105 236 1355.7700000000 77 236 25 20 1352.7400000000 1357.0400000000 4.3000000000 114 445 3.0000000000 1 1 1355.7700000000 124.8000000000 20 100 124.8000000000 False False 62 474 82 54 175 63 86 239 72 72 84 53 69 69 72 55 64 117 464 70 237 1360.6200000000 77 237 82 46 1358.0300000000 1367.3500000000 9.3200000000 115 5317 1.0000000000 1 1 1360.6200000000 82.4565217391 46 100 82.4565217391 False False 69 82 67 98 103 94 110 64 88 85 57 75 109 61 114 61 102 80 71 51 166 80 63 113 59 72 86 66 63 60 107 55 54 52 116 50 62 61 114 84 58 86 75 62 236 52 238 1370.2200000000 77 238 120 69 1368.2200000000 1371.7400000000 3.5200000000 118 5312 2.0000000000 1 1 1370.2200000000 114.0144927536 69 100 114.0144927536 False False 100 137 118 127 99 88 421 133 223 131 74 113 89 73 161 117 89 106 61 178 69 69 92 79 71 94 87 81 88 59 103 199 109 131 124 71 108 59 74 107 96 466 81 73 96 87 77 81 87 104 142 99 60 86 118 75 69 84 111 121 71 65 164 77 235 91 295 65 79 239 1375.6400000000 77 239 106 65 1373.9200000000 1377.2000000000 3.2800000000 119 5305 1.0000000000 1 1 1375.6400000000 98.7692307692 65 100 98.7692307692 False False 63 207 88 61 126 89 141 115 77 82 108 90 133 102 58 118 77 153 97 107 53 75 97 73 65 101 146 73 92 105 79 71 79 81 82 98 97 173 132 101 183 54 64 101 94 113 94 113 71 92 89 112 108 97 83 81 74 183 126 80 88 92 80 100 83 240 1382.4400000000 77 240 18 14 1381.4300000000 1384.2600000000 2.8300000000 121 5418 1.0000000000 1 1 1382.4400000000 70.3571428571 14 60 70.3571428571 False False 56 61 58 51 64 70 65 59 70 77 56 55 161 82 241 1386.5000000000 77 241 12 11 1385.1100000000 1387.5800000000 2.4700000000 123 5419 1.0000000000 1 1 1386.5000000000 64.9090909090 11 33 64.9090909090 False False 67 50 62 80 57 69 91 54 51 66 67 242 1391.2200000000 77 242 85 80 1390.0200000000 1393.3300000000 3.3100000000 125 477 0.8400000000 9 25 1391.2200000000 325.3632474943 80 100 629.6000000000 False False 551 970 338 591 281 565 698 798 91 640 483 302 1150 256 85 1363 645 432 849 1762 718 890 506 505 73 521 1363 358 715 555 1746 459 542 917 1013 673 1395 286 608 420 811 348 865 494 107 59 328 598 547 452 1422 411 93 464 1730 395 365 462 1200 64 212 972 368 419 948 703 516 876 807 783 61 962 1667 394 571 481 453 428 297 122 243 1395.8000000000 77 243 10 9 1394.9300000000 1396.4900000000 1.5600000000 127 468 0.2857142857 13 14 1395.3700000000 237.5491796081 9 100 179.4444444444 False False 345 59 233 150 63 81 94 179 411 244 1401.7100000000 77 244 38 26 1399.2400000000 1403.5800000000 4.3400000000 128 5417 1.0000000000 1 1 1401.7100000000 76.0769230769 26 83 76.0769230769 False False 60 81 110 65 55 75 115 86 92 66 79 54 61 96 107 126 77 60 53 78 68 57 76 55 64 62 245 1406.3700000000 77 245 97 59 1405.2300000000 1407.9700000000 2.7400000000 130 462 3.0000000000 1 1 1406.3700000000 136.4745762711 59 100 136.4745762711 False False 182 92 188 128 136 132 504 75 62 138 160 379 128 94 187 62 105 175 86 130 148 103 220 126 126 102 75 77 373 92 172 206 91 86 111 80 193 116 156 188 83 110 139 127 228 89 97 140 103 126 110 99 73 57 81 100 76 101 129 246 1411.8800000000 77 246 80 79 1411.3900000000 1412.9700000000 1.5800000000 132 521 0.9130434782 10 23 1411.8800000000 354.9087313076 79 100 664.7721518987 False False 622 1239 458 631 295 536 89 723 699 933 434 466 1132 368 85 1199 549 505 654 1539 867 817 491 741 819 1258 317 746 605 1650 631 578 967 1045 917 1138 377 622 503 1064 688 58 774 561 202 304 725 595 642 1383 298 73 483 1361 714 72 369 440 1031 78 343 833 408 443 924 817 523 712 834 842 864 1349 569 474 680 491 576 439 236 247 1416.0200000000 77 247 9 7 1414.6100000000 1417.4700000000 2.8600000000 134 5416 1.0000000000 1 1 1416.0200000000 93.0000000000 7 40 93.0000000000 False False 194 81 53 65 155 51 52 248 1419.0200000000 77 248 37 29 1418.3300000000 1419.7400000000 1.4100000000 135 5415 1.0000000000 1 1 1419.0200000000 94.1724137931 29 80 94.1724137931 False False 75 97 102 136 91 59 101 81 78 66 61 142 104 92 86 72 112 56 76 124 89 64 102 67 165 127 113 74 119 249 1422.1000000000 77 249 96 86 1421.6100000000 1424.1400000000 2.5300000000 136 519 14.0000000000 1 1 1422.1000000000 674.8023255813 86 100 674.8023255813 False False 760 860 538 462 284 1285 158 1142 1138 349 343 224 349 465 504 583 594 157 466 1255 1135 278 1058 895 1076 215 623 940 313 215 742 1244 332 1142 1204 747 1225 1043 1517 944 617 406 1052 694 579 450 669 278 466 928 560 311 1308 800 451 489 1337 482 439 395 638 1226 127 413 1038 389 920 728 1146 566 576 302 843 117 1157 432 1444 97 1141 425 666 381 376 377 505 488 250 1430.4100000000 77 250 21 20 1427.5600000000 1431.7300000000 4.1700000000 138 5413 1.0000000000 1 1 1430.4100000000 70.1000000000 20 60 70.1000000000 False False 73 85 65 65 84 75 61 60 80 69 103 58 64 61 63 82 64 56 61 73 251 1438.3800000000 77 251 32 26 1434.5500000000 1440.8400000000 6.2900000000 141 5414 1.0000000000 1 1 1438.3800000000 79.3461538461 26 60 79.3461538461 False False 87 69 64 67 64 62 75 80 58 69 80 63 70 71 58 71 70 68 54 71 353 86 56 58 74 65 252 1442.7400000000 77 252 13 12 1441.8100000000 1443.6800000000 1.8700000000 143 5411 1.0000000000 1 1 1442.7400000000 65.0000000000 12 50 65.0000000000 False False 61 87 63 60 82 56 79 53 58 60 65 56 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 253 1447.6800000000 77 253 36 28 1445.4600000000 1449.0100000000 3.5500000000 145 5412 0.2222222222 2 9 1447.7300000000 103.9707806666 28 100 161.6785714285 False False 121 92 221 81 134 88 159 65 92 182 119 77 134 124 65 68 85 64 103 121 134 62 78 1525 267 144 55 67 254 1455.5400000000 77 254 69 48 1451.8100000000 1456.6000000000 4.7900000000 149 5410 1.0000000000 1 1 1455.5400000000 84.4166666666 48 83 84.4166666666 False False 91 73 79 92 94 75 137 76 69 87 70 60 96 78 115 75 111 112 111 69 70 61 75 83 107 81 77 94 79 69 92 80 76 58 79 74 85 78 55 66 80 76 202 70 107 72 54 82 255 1462.7700000000 77 255 90 89 1462.3800000000 1464.2700000000 1.8900000000 150 590 13.0000000000 1 1 1462.7700000000 5539.6516853932 89 100 5539.6516853932 False False 1069 3416 29555 11702 11730 29634 455 2963 29035 657 3185 7483 326 1687 17914 507 8403 9586 600 1232 6005 1190 2555 3843 19912 63 486 3832 5225 237 10731 457 1501 10836 295 7471 9682 827 1732 3861 15947 3515 8333 814 9982 4282 2948 1056 2053 9862 7144 4562 442 427 5417 1105 323 8412 6801 10031 1085 16466 747 3716 290 14651 1833 13750 24392 4088 2507 1142 1220 180 2342 511 1164 372 854 1633 306 4663 539 933 2236 938 565 24179 391 256 1466.2800000000 77 256 6 6 1466.0900000000 1466.4400000000 0.3500000000 151 542 2.0000000000 1 1 1466.2800000000 108.3333333333 6 33 108.3333333333 False False 62 114 53 67 289 65 257 1470.5400000000 77 257 34 25 1467.3800000000 1473.6400000000 6.2600000000 153 5429 1.0000000000 1 1 1470.5400000000 77.4400000000 25 80 77.4400000000 False False 61 82 67 74 121 80 68 83 76 83 57 96 74 101 66 67 51 64 54 57 59 60 146 111 78 258 1477.3600000000 77 258 90 89 1476.7800000000 1479.0800000000 2.3000000000 156 766 3.0000000000 1 1 1477.3600000000 9534.0337078651 89 100 9534.0337078651 False False 20391 14528 11256 6004 2674 18916 771 13936 15428 4626 8085 2754 2288 24979 2642 13439 11422 2977 7218 22510 12365 19078 8267 8160 4801 2582 8831 11917 766 9534 3303 14438 6328 8397 14175 9819 17803 15155 10393 4577 11362 3386 12904 5368 9378 5508 66 19858 9626 1801 3346 12571 7195 5816 14783 6993 6954 3935 12389 4858 9907 7756 11057 11416 697 2811 27082 3734 14738 10366 15933 13730 15998 5335 16512 3008 21027 826 6179 20429 434 18035 5513 17146 7190 11220 3691 3074 8055 259 1486.8400000000 77 259 57 36 1482.4800000000 1489.4200000000 6.9400000000 159 5428 1.0000000000 1 1 1486.8400000000 99.5555555555 36 100 99.5555555555 False False 103 79 255 52 72 95 61 84 76 98 148 113 70 151 79 88 86 102 73 58 72 59 103 58 60 101 124 80 74 63 182 124 324 53 110 54 260 1493.4800000000 77 260 51 38 1490.1800000000 1496.8100000000 6.6300000000 160 5432 1.0000000000 1 1 1493.4800000000 91.1578947368 38 100 91.1578947368 False False 70 63 97 82 345 56 61 61 67 79 78 93 75 134 74 191 67 75 55 80 64 71 112 57 74 69 52 62 80 86 60 83 76 109 311 62 67 66 261 1500.0000000000 77 261 95 94 1499.7400000000 1500.3300000000 0.5900000000 162 5438 26.0000000000 1 1 1500.0000000000 847.8936170212 94 100 847.8936170212 False False 917 905 747 713 564 1405 1116 1119 1586 963 729 1187 429 1548 762 1145 1317 790 1171 1356 1116 737 906 1032 928 526 773 936 732 536 1101 622 767 856 507 856 751 810 974 602 1032 1206 526 891 752 922 523 453 946 779 626 242 706 834 972 663 985 686 628 342 685 1128 797 969 745 959 930 406 556 988 1595 873 473 922 680 753 823 1083 560 850 888 902 864 1260 1277 601 1022 638 729 429 636 908 862 660 262 1505.1000000000 77 262 9 9 1504.2400000000 1505.5600000000 1.3200000000 163 5430 1.0000000000 1 1 1505.1000000000 68.6666666666 9 60 68.6666666666 False False 88 74 67 50 52 74 64 57 92 263 1509.4100000000 77 263 67 58 1506.3800000000 1511.1500000000 4.7700000000 165 5431 1.0000000000 1 1 1509.4100000000 195.4482758620 58 100 195.4482758620 False False 76 59 70 67 292 282 60 481 131 80 97 397 75 129 106 59 852 229 227 80 221 74 132 540 65 82 61 413 530 539 266 431 55 78 460 127 537 60 110 59 77 57 52 61 108 96 59 77 76 456 51 85 422 72 489 282 68 59 264 1515.0700000000 77 264 81 51 1512.6600000000 1520.2300000000 7.5700000000 166 5447 1.0000000000 2 2 1514.4200000000 100.0000000000 51 100 227.8235294117 False False 117 61 91 54 2836 51 72 57 64 64 136 81 84 58 110 72 2155 141 80 889 61 86 122 92 72 101 251 235 69 92 56 74 67 76 218 85 66 59 76 91 77 55 58 460 79 1201 80 66 62 87 72 265 1522.8800000000 77 265 150 88 1521.3800000000 1524.9100000000 3.5300000000 170 693 2.0000000000 1 1 1522.8800000000 476.2045454545 88 100 476.2045454545 False False 307 268 361 270 341 273 165 344 328 5587 354 254 241 301 203 246 161 238 378 375 302 368 335 330 568 2466 602 349 191 201 1993 336 638 267 373 598 263 453 349 552 277 426 190 520 473 616 310 348 336 211 575 317 257 381 315 204 281 303 167 216 208 188 317 161 195 534 289 222 269 276 289 287 173 310 1959 321 120 3158 351 100 552 386 264 579 105 406 357 278 266 1528.6000000000 77 266 92 90 1527.6300000000 1529.3800000000 1.7500000000 171 854 0.9411764705 7 34 1528.5800000000 1597.6603858286 90 100 2995.3333333333 False False 3344 3634 1527 3310 1274 3779 1216 4241 3399 291 4367 3208 2405 3481 1669 2072 3915 2394 4223 5337 6170 1748 2801 3843 5332 57 171 6497 3355 542 1094 159 2135 5179 1372 4303 4571 2394 3315 3521 8639 4967 2690 1742 4622 7996 4658 65 2346 2580 1341 3360 7569 3764 4051 4341 2342 1818 3382 6840 3652 1714 892 1615 4611 837 2261 6138 2030 2584 3134 2644 1490 2739 1106 2088 190 3719 617 544 4518 541 5324 2736 2477 3477 1520 3740 2160 1724 267 1538.3800000000 77 267 52 37 1532.2000000000 1542.3500000000 10.1500000000 174 5446 2.0000000000 1 1 1538.3800000000 100.4324324324 37 100 100.4324324324 False False 68 80 63 58 139 89 63 92 95 525 60 175 57 72 63 62 66 83 70 77 58 52 228 90 68 96 77 204 69 145 52 142 55 88 84 58 93 268 1545.1900000000 77 268 125 84 1543.5800000000 1546.2400000000 2.6600000000 179 898 1.0000000000 1 2 1544.7100000000 1126.8723275698 84 100 219.7380952380 False False 261 322 100 174 100 180 60 183 284 1272 102 140 112 119 99 243 220 130 181 312 275 94 145 125 198 682 155 227 132 623 306 228 169 154 185 167 239 170 226 211 126 100 249 140 83 93 182 61 131 125 106 138 189 125 306 221 193 132 162 141 196 96 435 75 245 274 196 206 182 489 706 264 87 1260 329 62 115 144 153 94 82 160 111 189 269 1549.1500000000 77 269 70 46 1547.3300000000 1550.7700000000 3.4400000000 181 5450 1.0000000000 1 1 1549.1500000000 98.0869565217 46 100 98.0869565217 False False 137 104 74 126 178 91 71 74 94 139 83 74 119 57 166 68 64 96 66 104 94 79 76 62 63 66 123 88 100 94 55 68 81 67 115 117 109 107 131 133 114 228 109 94 61 93 270 1554.1800000000 77 270 114 84 1552.3500000000 1555.0100000000 2.6600000000 184 5448 1.0000000000 1 1 1554.1800000000 218.6547619047 84 100 218.6547619047 False False 176 224 103 349 141 100 97 191 209 276 390 156 199 109 123 257 503 309 234 244 152 298 190 230 293 200 174 174 97 398 86 225 232 212 196 90 397 244 214 201 539 185 175 264 286 125 257 461 232 268 152 251 138 255 163 316 127 257 206 333 137 157 211 197 50 204 288 182 186 361 145 267 106 116 140 272 92 337 169 291 143 342 114 177 271 1562.2100000000 77 271 153 75 1557.2300000000 1565.1900000000 7.9600000000 187 5449 1.0000000000 1 1 1562.2100000000 165.0000000000 75 100 165.0000000000 False False 222 92 123 141 126 162 101 99 197 947 90 67 83 185 137 120 79 110 108 129 91 225 60 95 573 137 185 593 81 91 118 104 169 82 126 82 91 76 109 136 76 109 195 142 106 245 246 68 92 128 124 116 68 177 135 390 163 96 120 73 125 88 397 195 80 1004 119 70 98 67 113 97 105 281 125 272 1568.0500000000 77 272 57 52 1567.1500000000 1568.5600000000 1.4100000000 189 5421 1.0000000000 1 1 1568.0500000000 304.4807692307 52 100 304.4807692307 False False 532 119 551 100 145 328 81 115 435 823 75 77 248 701 94 304 336 73 205 78 747 406 211 538 243 221 67 442 172 147 583 77 539 80 250 928 122 199 65 282 440 122 687 303 104 312 213 483 216 157 277 780 273 1571.6100000000 77 273 87 85 1570.5500000000 1572.9900000000 2.4400000000 191 1091 5.0000000000 1 1 1571.6100000000 1569.1529411764 85 100 1569.1529411764 False False 501 756 1520 830 1611 1888 224 1750 2758 15045 975 840 1633 282 1408 309 735 3234 1061 621 409 1644 1603 1221 7237 1445 469 138 854 9258 482 1206 167 494 1540 466 788 535 1586 619 1049 228 913 1433 1092 237 1191 1769 723 1355 2665 2138 683 742 163 703 692 1077 185 844 248 514 502 1777 1514 1065 1677 489 447 446 236 692 6316 1145 354 16104 752 157 750 2145 709 659 226 2498 1932 274 1579.8000000000 77 274 6 5 1579.5000000000 1580.7800000000 1.2800000000 194 5420 1.0000000000 1 1 1579.8000000000 82.4000000000 5 60 82.4000000000 False False 68 95 58 61 130 275 1583.7900000000 77 275 53 45 1583.0400000000 1585.9300000000 2.8900000000 197 1023 1.5000000000 1 2 1583.7000000000 1113.4342206016 45 100 445.0888888888 False False 54 700 111 149 163 675 660 337 88 69 399 1119 372 308 1010 74 858 394 64 590 192 54 977 543 743 1331 858 104 561 725 688 1052 68 113 51 687 772 72 94 142 156 429 530 569 324 276 1587.9200000000 77 276 18 17 1587.4800000000 1588.9200000000 1.4400000000 200 5423 1.0000000000 1 1 1587.9200000000 73.2352941176 17 67 73.2352941176 False False 79 60 98 80 59 85 70 67 75 64 71 56 83 72 88 83 55 277 1595.1000000000 77 277 31 22 1593.3900000000 1598.7900000000 5.4000000000 204 5422 1.0000000000 1 1 1595.1000000000 73.8636363636 22 67 73.8636363636 False False 70 73 77 73 71 108 69 73 73 64 73 57 78 74 73 67 56 61 78 81 106 70 278 1602.1800000000 77 278 125 86 1599.8400000000 1609.8000000000 9.9600000000 206 934 3.0000000000 1 1 1602.1800000000 1260.9302325581 86 100 1260.9302325581 False False 696 439 137 347 162 506 387 1022 143 555 4458 140 4486 1469 344 125 197 108 5395 613 487 674 672 2099 4728 412 5801 230 111 68 244 441 1827 83 490 2121 341 1298 488 6867 504 1323 435 2338 7431 4353 598 387 222 352 6119 3544 6587 585 765 323 293 713 385 55 205 471 539 190 2007 319 131 361 425 265 533 79 264 331 787 609 1126 322 538 2215 441 3224 326 3562 403 244 279 1613.5100000000 77 279 106 80 1612.0300000000 1615.9900000000 3.9600000000 210 976 1.0000000000 2 2 1613.4500000000 100.0000000000 80 100 880.2375000000 False False 1746 408 86 507 389 174 486 291 89 188 1776 81 2284 518 798 422 3305 2182 114 477 873 186 2449 159 2079 416 190 82 1320 388 801 2473 1131 707 289 1628 114 2077 253 2002 1947 2731 505 219 220 236 2176 2447 2649 612 528 329 298 104 799 264 119 445 223 2815 479 92 202 189 327 232 102 2264 258 74 104 242 425 2334 1383 2344 227 2772 399 366 280 1619.1600000000 77 280 45 32 1618.2700000000 1620.7000000000 2.4300000000 215 5426 1.0000000000 1 1 1619.1600000000 102.2812500000 32 100 102.2812500000 False False 68 122 69 160 167 105 91 137 125 72 133 91 89 100 99 107 95 60 120 90 80 64 84 95 61 101 113 159 91 70 120 135 281 1622.0700000000 77 281 9 9 1621.6000000000 1622.8600000000 1.2600000000 216 5425 1.0000000000 1 1 1622.0700000000 64.6666666666 9 50 64.6666666666 False False 66 58 54 62 91 77 50 52 72 282 1629.0800000000 77 282 56 55 1627.9800000000 1630.6100000000 2.6300000000 220 1311 16.5000000000 1 2 1629.1200000000 1146.9299973424 55 100 6747.4727272727 False False 11475 287 58 135 3160 2469 210 14701 17163 9668 2646 20066 17714 7173 446 1927 76 19165 1237 220 632 2370 8859 1009 4166 22396 13378 5769 928 21468 15970 15429 402 2356 2356 280 1994 22467 50 442 1709 400 6039 1397 1555 18046 1225 599 1282 15454 10293 9275 4875 22864 3381 283 1632.7400000000 77 283 72 61 1631.7900000000 1637.2300000000 5.4400000000 221 5424 1.0000000000 1 1 1632.7400000000 578.0327868852 61 100 578.0327868852 False False 107 112 235 277 68 229 5892 66 312 221 323 68 218 178 139 4127 72 352 148 220 4890 395 164 73 140 194 242 97 133 354 75 112 300 178 88 59 87 184 59 81 79 148 340 155 335 167 293 296 179 154 285 159 149 250 2539 263 7629 166 69 100 236 284 1645.4000000000 77 284 102 72 1640.5000000000 1646.2700000000 5.7700000000 228 1350 4.0000000000 1 1 1645.4000000000 256.5555555555 72 100 256.5555555555 False False 137 181 67 687 64 187 817 276 295 815 130 98 139 376 380 68 157 163 135 169 467 228 278 166 243 107 258 220 428 140 131 104 283 73 358 113 693 247 283 116 88 95 1053 237 327 259 273 169 55 1070 112 1249 57 133 115 64 99 201 73 145 83 128 110 473 110 343 174 167 165 372 127 69 285 1654.2800000000 77 285 57 41 1647.1200000000 1659.0100000000 11.8900000000 232 5427 1.0000000000 1 1 1654.2800000000 70.9512195121 41 100 70.9512195121 False False 70 69 97 96 57 64 82 78 61 69 78 90 84 62 71 63 58 70 67 74 62 76 86 54 58 63 63 65 81 63 60 63 57 72 80 79 80 70 58 92 67 286 1663.9000000000 77 286 9 9 1663.4700000000 1664.1900000000 0.7200000000 236 1205 8.0000000000 1 1 1663.9000000000 791.7777777777 9 100 791.7777777777 False False 1781 55 66 895 866 54 55 1357 1997 287 1666.9800000000 77 287 79 74 1664.9500000000 1670.1400000000 5.1900000000 236 1204 6.0000000000 1 1 1666.9800000000 3151.2297297297 74 100 3151.2297297297 False False 1113 760 143 216 239 277 463 1204 11578 66 16631 1244 1091 78 7623 336 333 1478 1978 2474 12419 15077 411 180 505 3732 1150 8911 507 2083 1198 8773 158 7381 514 6373 19465 18718 1082 869 427 212 14319 5485 14040 1064 1878 208 207 396 551 51 456 1303 156 1374 540 800 543 222 304 355 1886 54 800 737 982 4899 599 11065 729 6941 642 135 288 1672.6000000000 77 288 9 9 1671.2400000000 1673.2000000000 1.9600000000 237 5458 1.0000000000 1 1 1672.6000000000 69.5555555555 9 50 69.5555555555 False False 83 67 57 57 58 64 93 53 94 289 1675.6800000000 77 289 14 12 1674.8400000000 1676.9500000000 2.1100000000 239 5459 1.0000000000 1 1 1675.6800000000 73.0000000000 12 67 73.0000000000 False False 63 63 55 102 55 57 61 95 70 75 71 109 290 1679.5800000000 77 290 12 11 1678.5400000000 1680.2200000000 1.6800000000 241 5460 1.0000000000 1 2 1679.1400000000 114.7563986693 11 80 96.2727272727 False False 166 83 133 95 76 51 70 77 171 84 53 291 1683.4600000000 77 291 37 28 1681.6600000000 1686.4600000000 4.8000000000 242 5461 1.0000000000 1 1 1683.4600000000 73.2500000000 28 83 73.2500000000 False False 63 68 76 78 59 78 57 134 65 55 59 86 97 60 64 70 67 65 96 84 63 51 67 76 78 68 77 90 292 1690.5100000000 77 292 19 18 1687.3400000000 1693.3500000000 6.0100000000 244 5462 1.0000000000 1 1 1690.5100000000 64.9444444444 18 67 64.9444444444 False False 81 68 69 52 60 61 64 55 69 60 51 68 59 75 59 101 55 62 293 1700.5600000000 77 293 116 74 1697.0000000000 1702.8800000000 5.8800000000 248 1543 3.0000000000 1 1 1700.5600000000 168.4594594594 74 100 168.4594594594 False False 80 53 94 88 90 242 60 1039 187 74 136 111 79 79 131 110 74 85 84 112 99 153 920 87 67 149 81 620 75 126 67 133 103 115 72 89 75 72 80 190 167 57 77 96 76 121 126 149 66 165 126 64 79 120 85 339 71 63 88 74 132 67 752 128 341 1224 194 78 164 66 219 118 105 288 294 1706.7900000000 77 294 14 13 1705.7900000000 1707.2700000000 1.4800000000 250 1586 0.7500000000 1 4 1706.6300000000 104.1914506188 13 80 140.3846153846 False False 53 89 78 78 175 332 107 83 127 77 73 465 88 295 1710.0600000000 77 295 100 90 1709.2800000000 1712.3300000000 3.0500000000 251 1480 1.3333333333 2 3 1710.1000000000 102.6800143469 90 100 483.5111111111 False False 342 536 509 482 400 667 1013 735 805 108 554 779 613 424 372 162 343 586 891 830 539 319 625 560 699 145 81 832 450 590 263 420 533 576 386 685 348 420 452 885 431 451 208 426 872 571 152 288 574 405 66 564 852 649 528 613 426 305 424 515 620 295 299 223 323 80 609 537 867 252 557 461 381 330 288 274 483 79 660 605 608 444 575 627 445 421 216 769 506 403 296 1713.4800000000 77 296 7 5 1713.3800000000 1713.9800000000 0.6000000000 252 5463 1.0000000000 1 2 1713.4300000000 288.0483541660 5 100 337.2000000000 False False 363 263 274 298 488 297 1722.7700000000 77 297 78 58 1721.9900000000 1723.7300000000 1.7400000000 256 1413 26.0000000000 1 1 1722.7700000000 537.0862068965 58 100 537.0862068965 False False 91 99 74 67 73 119 75 94 8696 134 69 95 101 81 187 77 78 69 175 4042 124 77 59 3294 138 87 112 75 72 186 109 239 86 94 87 195 248 77 92 74 102 94 68 78 59 132 91 81 74 2544 73 7095 80 125 59 173 103 99 298 1726.7100000000 77 298 31 25 1725.7700000000 1728.2600000000 2.4900000000 257 5464 1.0000000000 1 1 1726.7100000000 76.8000000000 25 67 76.8000000000 False False 101 84 79 96 54 69 70 78 86 78 58 93 57 75 88 61 92 98 58 64 65 127 78 50 61 299 1734.1000000000 77 299 11 11 1733.1900000000 1735.1200000000 1.9300000000 259 5465 1.0000000000 1 1 1734.1000000000 137.9090909090 11 100 137.9090909090 False False 67 59 373 93 83 191 69 53 64 153 312 300 1739.3500000000 77 300 91 52 1737.5900000000 1741.0500000000 3.4600000000 260 5466 1.0000000000 1 1 1739.3500000000 99.8269230769 52 100 99.8269230769 False False 116 76 135 71 115 103 86 83 132 110 136 91 72 104 112 110 124 72 57 76 69 74 75 78 58 100 122 82 59 125 85 81 236 61 72 61 72 66 70 127 95 58 94 97 102 87 110 147 53 220 86 288 301 1743.2200000000 77 301 5 5 1743.0600000000 1743.6300000000 0.5700000000 262 5467 1.0000000000 1 1 1743.2200000000 195.0000000000 5 80 195.0000000000 False False 342 145 135 274 79 302 1747.9400000000 77 302 116 84 1746.5100000000 1750.6000000000 4.0900000000 265 5468 1.0000000000 1 1 1747.9400000000 216.6071428571 84 100 216.6071428571 False False 195 198 100 136 321 297 150 520 133 192 338 95 492 233 160 142 407 124 144 192 238 426 435 301 91 154 108 298 74 275 167 149 161 122 208 174 369 209 226 55 546 157 166 96 173 193 122 351 438 501 203 207 162 120 126 152 127 105 75 232 188 323 217 150 135 183 96 86 91 216 106 345 103 260 670 144 160 107 286 121 141 490 299 217 303 1755.1000000000 77 303 147 84 1753.8400000000 1759.8900000000 6.0500000000 269 1680 1.0000000000 1 5 1755.0600000000 456.9882104456 84 100 170.3214285714 False False 241 134 89 196 118 193 477 100 206 244 105 105 146 350 114 350 255 183 110 160 79 137 60 114 110 286 88 106 206 158 117 122 159 144 114 180 218 128 87 299 76 90 67 139 118 165 91 76 220 159 295 162 118 216 90 92 164 189 151 95 194 372 142 178 157 150 141 136 93 200 173 101 200 517 195 341 76 250 132 213 79 239 147 320 304 1767.3500000000 77 304 48 37 1764.2300000000 1768.2900000000 4.0600000000 272 5451 1.0000000000 1 1 1767.3500000000 130.0000000000 37 100 130.0000000000 False False 53 70 103 179 226 87 83 81 52 140 329 319 67 70 172 197 201 117 452 385 66 216 139 78 60 56 59 53 65 135 76 50 63 58 105 81 67 305 1776.7000000000 77 305 36 29 1775.8200000000 1777.9000000000 2.0800000000 276 1615 1.6666666666 9 9 1776.6300000000 391.1014017396 29 100 257.6896551724 False False 98 61 1343 134 77 67 86 64 809 91 737 71 70 68 60 83 73 70 79 58 69 1078 124 1592 71 70 91 78 101 306 1785.3400000000 77 306 25 19 1782.9900000000 1786.8800000000 3.8900000000 278 1668 1.5000000000 1 2 1785.2100000000 155.9051900228 19 67 98.0526315789 False False 83 212 248 81 79 56 57 58 193 134 59 99 55 68 76 58 116 50 81 307 1791.3500000000 77 307 144 87 1789.7300000000 1793.9500000000 4.2200000000 280 2241 37.0000000000 1 1 1791.3500000000 3787.5747126436 87 100 3787.5747126436 False False 200 307 485 122 296 918 182 754 76459 345 206 113 263 376 242 259 154 283 148 354 205 80 96 189 81 51022 141 306 152 857 51850 157 204 168 427 217 119 239 285 352 349 189 135 309 490 426 170 126 405 169 141 136 194 176 253 168 331 171 203 625 100 368 128 528 103 393 905 268 246 189 141 171 212 48165 109 107 80256 314 161 295 64 86 408 116 90 579 238 308 1799.8000000000 77 308 94 92 1799.2400000000 1800.3200000000 1.0800000000 283 5452 1.0000000000 1 1 1799.8000000000 320.9239130434 92 100 320.9239130434 False False 210 168 126 127 167 236 466 420 373 687 610 301 340 333 254 291 268 194 824 322 229 146 411 412 382 616 418 600 137 135 188 283 119 232 145 265 145 285 183 664 324 221 174 314 1069 525 525 222 244 222 429 157 589 561 759 234 241 172 394 98 254 193 194 101 243 177 303 314 390 306 314 449 142 243 166 214 234 151 541 197 376 658 319 332 126 422 148 460 125 810 283 154 309 1804.7400000000 77 309 88 88 1803.4800000000 1806.0000000000 2.5200000000 284 2117 4.0000000000 1 1 1804.7400000000 14688.2840909091 88 100 14688.2840909091 False False 25102 29993 12550 21725 6391 21169 4296 11564 17827 3820 5788 21214 3552 16104 5090 20575 29687 23810 5278 26810 27363 15043 13181 6841 11755 2820 4691 22571 4838 12852 3455 25158 12649 18965 25893 15283 20055 11336 26592 10084 26923 6402 9615 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7644 11374 10790 6403 7052 6332 3972 8293 6615 517 312 1832.2600000000 77 312 53 34 1828.9600000000 1837.2600000000 8.3000000000 293 5454 1.0000000000 1 1 1832.2600000000 212.4411764705 34 100 212.4411764705 False False 86 65 145 1890 64 73 71 95 56 69 83 64 771 695 61 77 84 94 68 51 74 90 60 88 89 80 71 261 62 1415 69 70 67 65 313 1840.1600000000 77 313 110 88 1838.2500000000 1841.1900000000 2.9400000000 296 2645 17.0000000000 1 1 1840.1600000000 456.4545454545 88 100 456.4545454545 False False 207 267 382 426 291 361 756 613 431 3221 161 656 526 304 167 202 431 447 579 479 426 158 334 359 585 1190 674 429 390 149 1187 201 564 317 532 1014 214 160 301 1325 231 712 135 315 281 215 97 474 281 277 876 603 405 425 166 286 427 564 1129 226 72 141 216 389 448 633 137 357 161 235 93 70 93 197 433 380 418 2298 415 205 571 739 207 90 92 983 312 242 314 1846.2400000000 77 314 39 32 1843.5400000000 1848.9900000000 5.4500000000 299 5455 1.0000000000 1 1 1846.2400000000 179.5312500000 32 100 179.5312500000 False False 69 110 75 64 1417 82 66 67 58 56 87 99 182 66 56 99 520 67 77 83 74 112 95 58 60 233 1339 52 71 121 69 61 315 1851.1200000000 77 315 98 82 1849.7500000000 1853.0600000000 3.3100000000 301 2556 11.0000000000 1 1 1851.1200000000 953.2195121951 82 100 953.2195121951 False False 1440 404 214 127 179 573 149 603 300 216 1565 289 288 231 101 3768 2406 270 639 411 2181 812 1372 86 376 393 173 5442 184 102 5195 1088 462 235 5673 201 4152 163 4878 523 227 63 268 604 163 1239 4311 2344 264 389 212 138 273 230 152 126 265 180 224 3622 140 407 223 353 284 188 97 418 835 1660 128 1009 442 125 85 3111 1207 184 151 3513 272 174 316 1856.5400000000 77 316 52 37 1855.2100000000 1858.0700000000 2.8600000000 303 5456 1.0000000000 1 1 1856.5400000000 106.0000000000 37 100 106.0000000000 False False 78 90 89 153 173 81 157 128 83 80 167 90 109 95 116 65 81 63 80 58 184 172 178 144 83 70 141 129 62 98 79 61 87 150 70 62 116 317 1860.5400000000 77 317 116 81 1858.8500000000 1863.7600000000 4.9100000000 304 2447 11.0000000000 1 1 1860.5400000000 838.2716049382 81 100 838.2716049382 False False 1201 259 174 158 104 435 111 441 152 1073 166 1332 227 235 171 3444 2033 190 644 267 1931 823 1141 86 337 599 73 4994 155 54 4568 947 370 189 4809 144 3597 84 4378 447 288 152 387 110 72 967 3488 2557 247 284 219 79 83 188 182 69 237 144 222 2975 152 304 93 176 103 133 89 244 694 1326 132 1321 210 118 2664 1029 158 103 3046 221 91 318 1872.2300000000 77 318 227 88 1864.6700000000 1878.1000000000 13.4300000000 307 5457 1.0000000000 1 2 1872.3900000000 859.3120353678 88 100 1113.6136363636 False False 878 615 210 164 248 579 475 725 325 6188 366 182 1398 185 251 231 98 148 2910 2005 127 166 462 600 1739 5364 1398 126 204 251 3405 281 5587 335 124 5158 722 310 199 5472 190 4203 58 3774 615 274 146 763 173 1073 3426 1492 97 371 347 54 124 127 385 319 167 70 181 461 205 3482 98 432 187 192 237 103 103 596 4581 1610 466 7464 420 258 129 2891 1054 377 107 3163 363 379 319 1882.0100000000 77 319 130 82 1880.3200000000 1890.3400000000 10.0200000000 311 3067 1.0000000000 6 23 1883.7700000000 1628.5053601704 82 100 552.7926829268 False False 1672 177 128 62 141 496 372 643 444 180 1469 203 67 150 94 126 3106 2571 166 172 593 365 1040 480 519 150 52 107 325 174 69 259 62 1359 434 177 451 93 74 116 620 453 70 127 319 88 192 571 2871 3028 253 301 72 80 206 119 87 115 111 139 74 309 3007 150 155 156 281 95 184 275 574 2034 761 425 198 2174 1416 396 111 3073 224 97 320 1893.6000000000 77 320 72 49 1891.3900000000 1895.0500000000 3.6600000000 313 3315 11.0000000000 1 1 1893.6000000000 158.9183673469 49 100 158.9183673469 False False 458 130 69 201 74 95 71 198 211 166 65 139 179 117 93 63 260 121 270 121 70 199 87 133 884 82 70 287 725 75 116 131 63 108 94 58 60 165 99 76 120 92 124 187 63 138 99 181 100 321 1897.3300000000 77 321 15 12 1896.8600000000 1897.9100000000 1.0500000000 314 5497 1.0000000000 1 1 1897.3300000000 253.7500000000 12 83 253.7500000000 False False 182 135 379 404 304 291 337 379 236 150 118 130 322 1900.0000000000 77 322 94 94 1899.6700000000 1900.4000000000 0.7300000000 314 5491 13.0000000000 1 1 1900.0000000000 889.7765957446 94 100 889.7765957446 False False 992 891 529 851 652 1352 1293 1329 1443 1169 918 1482 673 1347 780 1193 1316 989 1068 1412 1175 668 1250 1006 1031 697 991 1306 673 553 1088 784 654 502 381 846 410 662 955 673 731 1175 327 806 892 1370 775 558 919 948 766 369 652 1178 847 1402 1000 896 681 445 796 1104 985 932 673 984 859 440 679 1180 1160 946 599 833 761 763 876 1005 536 762 858 870 1090 905 1249 693 1011 585 635 671 558 1395 887 638 323 1907.6100000000 77 323 44 28 1904.2500000000 1911.3900000000 7.1400000000 315 3399 1.0000000000 1 2 1908.4200000000 266.7179115211 28 100 96.8571428571 False False 65 66 145 228 61 70 62 59 67 338 76 69 60 176 68 60 77 61 97 68 83 60 65 91 154 154 61 71 324 1917.5400000000 77 324 157 71 1912.2800000000 1923.3500000000 11.0700000000 316 2753 2.0000000000 1 1 1917.5400000000 160.2112676056 71 100 160.2112676056 False False 169 92 92 147 61 162 109 200 68 822 81 378 70 104 130 66 203 141 91 76 219 203 123 62 687 115 615 77 194 72 119 103 99 71 177 87 89 490 70 88 132 299 94 426 80 82 110 154 104 372 81 56 79 116 192 103 100 66 52 80 248 102 546 117 105 89 78 63 80 92 55 325 1924.6200000000 77 325 6 6 1924.5400000000 1925.3800000000 0.8400000000 320 5484 1.0000000000 1 1 1924.6200000000 69.8333333333 6 33 69.8333333333 False False 55 83 89 74 50 68 326 1927.9400000000 77 326 29 24 1926.8500000000 1929.4400000000 2.5900000000 322 2779 0.6500000000 17 20 1927.7900000000 190.3126861692 24 100 106.2500000000 False False 190 76 69 56 73 92 104 65 89 75 111 91 97 325 71 81 113 384 68 61 54 79 64 62 327 1932.7800000000 77 327 84 53 1931.6000000000 1935.6800000000 4.0800000000 323 5483 1.0000000000 1 1 1932.7800000000 116.8490566037 53 100 116.8490566037 False False 143 89 113 57 265 91 106 108 112 66 76 179 111 122 64 102 122 87 55 132 184 328 83 109 100 158 136 112 111 88 152 158 222 125 143 82 104 76 141 71 135 94 78 78 91 76 79 70 104 128 94 183 100 328 1937.4500000000 77 328 9 9 1937.2000000000 1937.8300000000 0.6300000000 326 2928 2.0000000000 1 1 1937.4500000000 259.8888888888 9 67 259.8888888888 False False 67 459 441 83 96 165 497 162 369 329 1940.2200000000 77 329 89 88 1939.3100000000 1940.8400000000 1.5300000000 326 2929 16.0000000000 1 1 1940.2200000000 2070.1590909090 88 100 2070.1590909090 False False 724 622 625 2645 1758 1310 2362 3492 928 533 3264 3230 1996 1226 2138 352 806 3850 4772 1234 771 1100 3107 3081 5132 569 5888 687 1030 627 108 688 6187 225 1138 5460 485 3378 622 8964 462 4536 578 5478 6083 3985 1220 4102 2174 2287 6463 3807 4008 762 2859 150 1854 803 5020 309 197 438 599 1285 2649 1244 2088 582 596 1755 601 817 74 1564 152 882 2099 636 1655 884 924 3260 923 3750 733 4695 2885 153 330 1945.7100000000 77 330 98 76 1944.0500000000 1947.3900000000 3.3400000000 327 3043 7.0000000000 1 1 1945.7100000000 359.2236842105 76 100 359.2236842105 False False 85 237 415 346 257 575 75 522 2185 436 610 108 142 350 198 247 413 86 308 130 152 106 1724 71 291 155 333 1540 163 98 282 129 104 82 92 253 122 211 168 442 353 183 307 650 95 91 69 216 97 236 340 150 257 157 670 109 339 324 78 386 764 231 92 250 118 73 1748 143 3280 202 118 103 224 90 232 283 331 1950.3800000000 77 331 12 9 1949.3200000000 1950.7200000000 1.4000000000 328 5502 0.4000000000 4 5 1950.3500000000 122.8289108515 9 33 77.0000000000 False False 75 109 89 51 85 90 59 81 54 332 1955.4300000000 77 332 48 39 1954.3100000000 1956.5900000000 2.2800000000 330 5500 1.0000000000 1 1 1955.4300000000 145.6153846153 39 100 145.6153846153 False False 152 90 175 80 124 535 159 142 129 385 109 128 123 95 70 172 83 133 90 135 199 73 524 177 134 98 252 84 68 60 74 69 188 121 85 130 79 93 62 333 1960.0600000000 77 333 110 85 1958.8900000000 1961.5600000000 2.6700000000 332 5501 1.0000000000 1 1 1960.0600000000 260.5882352941 85 100 260.5882352941 False False 176 163 199 401 196 572 142 189 267 416 678 147 191 229 268 126 370 184 712 288 298 129 340 240 326 173 128 197 331 121 305 196 61 410 122 164 487 144 173 251 88 138 233 1002 691 336 174 248 325 145 128 551 276 165 116 245 303 212 99 209 285 194 246 225 203 352 299 127 389 242 235 245 99 78 98 280 245 135 393 123 680 150 153 346 134 334 1966.0600000000 77 334 96 55 1962.3900000000 1967.9900000000 5.6000000000 334 5498 1.0000000000 1 1 1966.0600000000 118.1818181818 55 100 118.1818181818 False False 171 101 106 123 94 238 91 109 114 142 102 150 207 105 70 211 204 67 65 102 83 149 101 254 85 117 114 80 79 163 58 94 76 77 65 179 89 89 135 171 66 152 79 207 121 129 73 80 72 146 75 182 135 73 80 335 1972.9100000000 77 335 17 13 1970.8800000000 1975.3800000000 4.5000000000 335 5499 1.0000000000 1 1 1972.9100000000 65.9230769230 13 50 65.9230769230 False False 51 63 66 69 76 51 76 52 68 72 65 81 67 336 1978.6400000000 77 336 117 70 1976.3900000000 1980.2800000000 3.8900000000 336 5476 1.0000000000 1 1 1978.6400000000 141.6000000000 70 100 141.6000000000 False False 91 115 101 161 88 112 117 174 97 120 181 221 124 69 184 214 149 161 220 86 181 155 299 74 140 135 104 245 112 207 80 102 103 327 113 204 164 204 122 111 169 139 138 149 133 131 72 163 254 221 81 99 85 101 163 65 107 155 98 86 120 83 155 69 235 178 110 104 149 133 337 1987.3100000000 77 337 83 53 1984.0400000000 1990.4100000000 6.3700000000 338 3810 60.0000000000 1 1 1987.3100000000 296.4150943396 53 100 296.4150943396 False False 63 93 85 160 2468 139 87 89 85 53 109 243 55 169 132 177 1634 179 74 103 1282 148 88 147 157 73 105 251 220 70 135 83 119 166 145 279 72 89 95 121 95 97 92 150 67 1269 2957 66 55 142 309 210 159 338 1997.5200000000 77 338 93 90 1996.8700000000 1998.7800000000 1.9100000000 341 3882 3.0000000000 1 1 1997.5200000000 744.5444444444 90 100 744.5444444444 False False 231 591 925 1460 1013 804 577 1189 1318 724 919 2521 983 493 741 143 673 2000 818 564 1350 541 967 1229 898 52 456 1124 903 324 385 450 902 796 238 644 791 206 519 565 1507 272 677 248 408 1290 780 380 1060 888 1371 1227 752 602 495 606 116 1257 1494 1981 97 377 276 274 75 1012 1011 803 323 967 484 468 574 291 87 814 553 663 555 886 1147 470 1112 692 589 285 387 1137 1024 138 339 2003.4400000000 77 339 14 12 2002.7600000000 2004.5400000000 1.7800000000 344 5475 1.0000000000 1 1 2003.4400000000 144.0833333333 12 83 144.0833333333 False False 197 384 115 79 59 337 221 76 71 53 53 84 340 2008.0200000000 77 340 17 15 2006.4400000000 2009.6100000000 3.1700000000 345 5474 1.0000000000 1 1 2008.0200000000 80.0666666666 15 67 80.0666666666 False False 82 58 62 112 162 54 57 57 70 66 63 87 71 130 70 341 2014.2000000000 77 341 56 35 2011.8000000000 2015.9100000000 4.1100000000 347 5471 0.2857142857 1 7 2013.9000000000 325.9668701993 35 100 171.0857142857 False False 123 93 239 56 137 781 61 80 118 272 84 193 88 212 87 72 246 74 120 139 56 347 67 66 110 106 121 56 52 177 312 67 864 170 142 342 2017.2000000000 77 342 5 5 2016.9100000000 2017.3400000000 0.4300000000 348 5470 1.0000000000 1 1 2017.2000000000 73.4000000000 5 33 73.4000000000 False False 83 75 57 80 72 343 2022.1600000000 77 343 80 55 2018.1900000000 2024.5400000000 6.3500000000 350 5469 1.0000000000 1 1 2022.1600000000 97.1272727272 55 100 97.1272727272 False False 117 91 64 156 91 78 108 99 111 88 63 67 58 92 68 122 126 140 85 61 73 209 156 64 164 82 91 102 149 52 77 73 60 80 102 134 134 96 123 78 111 88 113 80 118 68 77 60 94 124 75 61 107 102 80 344 2027.3300000000 77 344 21 16 2025.6800000000 2029.0000000000 3.3200000000 352 5482 1.0000000000 1 1 2027.3300000000 71.3750000000 16 50 71.3750000000 False False 56 75 80 59 81 61 58 77 66 50 89 78 84 69 82 77 345 2033.8700000000 77 345 8 8 2033.5800000000 2034.1900000000 0.6100000000 354 5481 0.6666666666 2 3 2033.8200000000 256.8461831995 8 100 196.1250000000 False False 75 205 65 181 174 62 328 479 346 2036.9300000000 77 346 6 5 2036.1400000000 2037.5900000000 1.4500000000 355 5480 1.0000000000 1 1 2036.9300000000 65.2000000000 5 20 65.2000000000 False False 65 74 65 62 60 347 2045.9000000000 77 347 98 94 2045.1900000000 2047.5200000000 2.3300000000 359 3419 0.8500000000 13 20 2046.0000000000 181.1638917855 94 100 517.2978723404 False False 708 505 283 366 359 884 588 679 705 1325 489 845 245 760 578 593 720 425 754 872 362 570 771 386 595 522 732 419 415 311 816 321 245 470 269 645 479 464 531 297 960 877 303 473 549 848 268 357 508 503 279 187 306 722 349 918 596 324 497 162 491 396 472 404 428 524 536 170 143 562 776 622 346 474 309 295 601 572 179 482 708 364 409 1123 922 447 594 481 299 481 245 759 366 357 348 2052.5200000000 77 348 9 8 2051.7900000000 2053.4200000000 1.6300000000 362 5479 1.0000000000 1 1 2052.5200000000 67.6250000000 8 40 67.6250000000 False False 62 104 78 52 55 74 63 53 349 2059.2800000000 77 349 5 5 2059.1800000000 2059.7300000000 0.5500000000 365 5478 1.0000000000 1 1 2059.2800000000 60.6000000000 5 17 60.6000000000 False False 50 63 62 68 60 350 2064.1700000000 77 350 17 14 2061.3900000000 2065.5400000000 4.1500000000 367 5477 1.0000000000 1 1 2064.1700000000 93.0000000000 14 67 93.0000000000 False False 112 82 74 145 72 61 68 80 104 73 58 64 54 255 351 2079.0600000000 77 351 89 88 2078.5100000000 2080.9500000000 2.4400000000 374 3535 23.0000000000 1 1 2079.0600000000 4765.0227272727 88 100 4765.0227272727 False False 2579 2114 9872 2955 13454 14623 3612 4895 14965 8556 3579 4229 2671 2360 14232 1216 3006 4450 5153 3784 3530 1748 4653 3701 4460 8252 4830 2170 1306 7360 8933 3556 5435 525 3139 5228 1900 4164 1752 7126 2426 3795 1094 4656 6597 3068 2035 3572 15590 2405 5694 4103 5153 2700 3380 735 2723 3148 3837 973 9780 2209 2285 1482 14965 3782 14855 13353 1933 3072 2825 1487 415 3355 3451 2693 4381 9106 4847 1228 2706 4027 1856 2873 976 5517 15464 642 352 2091.4800000000 77 352 85 54 2088.4400000000 2093.7600000000 5.3200000000 378 3613 2.0000000000 1 1 2091.4800000000 140.0370370370 54 100 140.0370370370 False False 63 70 64 79 50 97 94 76 92 662 59 73 105 68 76 56 144 159 90 52 105 203 308 187 72 368 160 164 69 267 153 108 81 92 60 179 143 121 82 105 111 73 112 143 58 87 92 84 80 891 176 105 224 70 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0ae47e69-3fa6-471b-bfdf-af84e4d3201f Ferulic acid, trans- (2TMS) A210001 101 C16H26O4Si2 True False False 1 353 2099.2400000000 77 353 72 45 2097.3900000000 2101.7000000000 4.3100000000 380 3659 8.0000000000 3 3 2099.2400000000 280.4610785988 45 100 243.3555555555 False False 73 71 86 177 211 1485 109 72 98 66 77 50 86 1202 76 103 1058 106 67 113 124 71 86 70 77 86 61 88 73 65 50 154 117 89 160 81 77 1142 102 2434 72 79 86 66 55 354 2107.4100000000 77 354 7 6 2106.2900000000 2108.3800000000 2.0900000000 382 5525 1.0000000000 1 1 2107.4100000000 71.5000000000 6 33 71.5000000000 False False 67 116 64 65 64 53 355 2113.0300000000 77 355 15 13 2111.8700000000 2113.9600000000 2.0900000000 384 5526 1.0000000000 1 1 2113.0300000000 73.3076923076 13 60 73.3076923076 False False 77 63 92 87 62 72 57 93 67 55 61 62 105 356 2116.3400000000 77 356 15 14 2114.8300000000 2118.7700000000 3.9400000000 384 5522 1.0000000000 1 1 2116.3400000000 64.5000000000 14 50 64.5000000000 False False 55 71 76 54 56 72 60 63 58 66 65 60 78 69 357 2122.8900000000 77 357 5 5 2122.3800000000 2124.1800000000 1.8000000000 388 5523 1.0000000000 1 1 2122.8900000000 58.8000000000 5 20 58.8000000000 False False 56 75 53 52 58 358 2129.1500000000 77 358 11 9 2127.5200000000 2130.0500000000 2.5300000000 390 5524 1.0000000000 1 1 2129.1500000000 115.0000000000 9 100 115.0000000000 False False 184 75 216 69 58 85 58 74 216 359 2136.2800000000 77 359 84 71 2134.7100000000 2137.0300000000 2.3200000000 394 4430 2.7500000000 1 4 2136.3400000000 860.5634118895 71 100 313.7887323943 False False 145 401 515 67 99 52 280 160 599 274 560 219 120 417 513 445 231 437 173 263 625 382 388 305 85 470 124 594 461 545 133 205 387 767 433 490 593 424 282 74 244 60 445 385 357 465 374 172 390 388 512 346 63 227 78 110 387 100 67 71 140 472 174 963 87 358 280 131 259 304 133 360 2142.3000000000 77 360 73 73 2141.5300000000 2143.8800000000 2.3500000000 395 4334 11.5000000000 2 2 2142.3100000000 100.0000000000 73 100 7237.1780821917 False False 2124 11367 2373 15972 1838 4403 8995 6426 56 3590 16815 3465 1929 3583 13681 16635 6382 3031 13965 1109 5449 6353 17135 5999 10652 2025 3342 17056 15706 15768 1465 3336 11113 16148 13936 16295 770 16261 6740 3899 1212 8519 2874 13587 5837 5631 7046 14763 6664 13788 14315 15969 2093 1640 13325 4339 3301 3172 4689 11913 2213 562 1175 4472 2739 961 12519 4273 1433 3247 674 6978 5204 361 2151.3800000000 77 361 12 11 2150.2700000000 2152.3200000000 2.0500000000 399 5548 1.0000000000 1 1 2151.3800000000 79.7272727272 11 80 79.7272727272 False False 106 56 61 82 61 83 95 75 73 110 75 362 2159.1700000000 77 362 75 46 2157.5900000000 2161.1500000000 3.5600000000 400 4299 6.0000000000 1 1 2159.1700000000 153.0217391304 46 100 153.0217391304 False False 195 133 57 86 79 99 126 223 69 129 484 284 117 82 159 134 109 84 89 130 75 98 127 104 177 77 102 128 125 378 515 90 57 86 71 133 279 67 74 52 276 291 116 97 512 64 363 2171.6800000000 77 363 82 57 2170.0800000000 2174.1400000000 4.0600000000 401 5549 1.0000000000 1 1 2171.6800000000 148.6842105263 57 100 148.6842105263 False False 144 117 130 96 185 213 79 60 106 146 60 85 115 63 82 171 204 85 188 513 73 408 63 63 211 107 69 163 67 107 114 492 535 90 71 86 413 87 110 135 90 117 67 87 104 106 75 60 80 665 80 74 222 60 116 110 56 364 2181.1700000000 77 364 54 35 2179.9500000000 2182.8300000000 2.8800000000 402 5527 1.0000000000 1 1 2181.1700000000 99.3714285714 35 100 99.3714285714 False False 112 80 79 63 128 80 79 77 89 68 117 78 108 126 97 189 113 95 154 84 65 84 141 113 146 112 90 60 70 72 87 59 121 72 170 365 2186.1300000000 77 365 8 7 2185.8900000000 2186.8500000000 0.9600000000 405 5528 1.0000000000 1 1 2186.1300000000 72.1428571428 7 50 72.1428571428 False False 59 54 71 71 138 59 53 366 2191.0400000000 77 366 10 10 2189.3800000000 2192.6900000000 3.3100000000 409 5529 1.0000000000 1 1 2191.0400000000 114.7000000000 10 60 114.7000000000 False False 77 50 153 318 69 64 59 75 221 61 367 2200.0000000000 77 367 94 94 2199.4400000000 2200.8600000000 1.4200000000 411 5546 45.0000000000 1 1 2200.0000000000 693.6489361702 94 100 693.6489361702 False False 694 770 390 555 387 1166 810 945 1166 904 552 1306 497 1049 567 831 1049 742 1092 1164 886 478 902 816 834 575 635 910 522 334 868 434 486 714 313 645 538 536 630 462 1292 1097 511 608 734 1123 510 373 582 731 502 304 585 902 883 1164 856 644 510 237 531 831 676 642 447 712 644 242 451 916 1204 741 400 677 514 503 627 719 329 529 545 737 706 1153 954 453 701 624 416 495 367 1338 677 400 368 2216.1800000000 77 368 18 11 2214.7100000000 2218.0600000000 3.3500000000 418 5517 1.0000000000 1 1 2216.1800000000 91.3636363636 11 80 91.3636363636 False False 55 173 62 151 105 56 74 72 66 57 134 369 2224.9400000000 77 369 54 38 2222.7000000000 2226.3200000000 3.6200000000 420 4500 2.0000000000 1 1 2224.9400000000 104.3684210526 38 100 104.3684210526 False False 94 75 118 83 121 83 90 177 82 87 77 96 134 112 136 89 70 176 78 112 93 86 71 152 134 158 78 69 76 98 131 68 96 83 129 66 82 206 370 2231.9900000000 77 370 27 20 2230.7900000000 2233.4100000000 2.6200000000 423 5518 1.0000000000 1 1 2231.9900000000 82.3500000000 20 100 82.3500000000 False False 110 76 56 98 93 87 52 77 81 63 76 83 90 124 68 66 68 62 85 132 371 2244.8000000000 77 371 100 94 2241.7200000000 2248.6300000000 6.9100000000 427 4027 3.0000000000 1 1 2244.8000000000 2093.2234042553 94 100 2093.2234042553 False False 1566 2214 1871 6443 1404 2156 730 3145 3663 1496 1850 5157 2108 1244 2367 887 3783 5819 2590 1751 4546 1102 3343 2267 3721 797 811 2253 3466 282 1143 398 1301 3005 238 4776 3110 1242 1779 1857 4175 1701 2823 857 3018 2713 1894 406 1058 2901 1620 149 5694 2455 2326 2100 2573 1622 871 164 5606 5028 7604 784 1175 983 1934 147 314 2215 1833 1673 317 2414 1918 2017 1097 945 221 1182 855 2344 469 1384 1563 667 4041 2043 1204 1571 570 2501 2812 531 372 2256.0300000000 77 372 6 6 2255.4200000000 2257.0700000000 1.6500000000 431 5504 1.0000000000 1 1 2256.0300000000 89.8333333333 6 60 89.8333333333 False False 67 112 194 53 60 53 373 2265.7200000000 77 373 34 21 2264.3500000000 2267.0900000000 2.7400000000 432 5503 1.0000000000 1 1 2265.7200000000 150.1428571428 21 100 150.1428571428 False False 207 122 54 82 202 57 127 169 115 82 153 133 110 135 231 192 88 538 123 95 138 374 2273.2700000000 77 374 38 30 2268.8900000000 2274.8600000000 5.9700000000 435 5508 0.8571428571 6 7 2273.3500000000 127.3757806435 30 100 81.0000000000 False False 73 54 100 90 83 56 60 63 66 69 94 84 138 51 75 59 70 147 115 71 134 85 99 64 70 70 59 60 85 86 375 2277.0000000000 77 375 9 8 2275.7000000000 2279.2000000000 3.5000000000 436 5505 1.0000000000 1 1 2277.0000000000 87.0000000000 8 40 87.0000000000 False False 108 58 60 69 57 59 165 120 376 2286.1400000000 77 376 61 61 2284.7600000000 2287.8200000000 3.0600000000 438 4141 11.0000000000 1 2 2286.0800000000 156.1562223541 61 100 10854.5901639344 False False 12577 8712 11164 11409 15019 14562 16193 10276 9091 13700 13017 15914 9931 6016 13456 10839 17358 16457 7165 3042 16531 11919 14530 8718 9844 8713 13556 11398 15487 3917 16991 14958 17125 6373 8520 10323 15203 13008 13886 11852 4772 9944 9831 12783 78 2544 10117 16131 9503 6567 3652 6379 5593 15155 6819 8628 15868 8645 15101 3234 12036 377 2291.3700000000 77 377 79 77 2289.6100000000 2295.6200000000 6.0100000000 438 4111 30.0000000000 2 2 2291.2600000000 101.4841813039 77 100 1753.7792207792 False False 2291 993 1303 67 81 1393 701 2514 1762 4505 1139 68 108 925 1610 8268 3631 963 588 1671 1184 3404 51 226 4116 698 68 154 348 2614 52 1322 2316 1585 1168 967 5228 1243 2109 439 2497 4863 2768 671 885 1098 4359 7215 8903 1381 516 75 1081 1141 1388 62 241 1131 90 3800 1087 636 284 628 526 158 2980 81 412 670 1008 5430 1482 2133 389 9015 84 378 2301.7500000000 77 378 63 53 2300.3600000000 2303.0100000000 2.6500000000 440 4689 13.0000000000 1 1 2301.7500000000 506.1320754716 53 100 506.1320754716 False False 874 160 173 140 127 250 1382 106 240 201 2549 1316 109 52 123 104 310 440 76 197 130 232 607 129 446 106 291 244 495 268 97 96 93 432 2174 2982 190 91 132 164 135 1224 58 118 66 1159 82 148 1698 621 289 58 2841 379 2304.5400000000 77 379 13 13 2303.8200000000 2305.4600000000 1.6400000000 441 4719 9.0000000000 1 1 2304.5400000000 257.3076923076 13 100 257.3076923076 False False 77 76 711 378 73 359 122 61 75 83 75 408 847 380 2318.4100000000 77 380 7 7 2317.5900000000 2319.6700000000 2.0800000000 448 5520 1.0000000000 1 1 2318.4100000000 69.5714285714 7 33 69.5714285714 False False 59 60 75 71 71 63 88 381 2326.6600000000 77 381 20 18 2324.2300000000 2329.4400000000 5.2100000000 450 5519 1.0000000000 1 1 2326.6600000000 85.6666666666 18 80 85.6666666666 False False 60 181 74 60 89 86 67 73 78 57 97 66 64 77 64 213 72 64 382 2334.8700000000 77 382 10 9 2333.3000000000 2336.7600000000 3.4600000000 454 5521 1.0000000000 1 1 2334.8700000000 64.5555555555 9 33 64.5555555555 False False 67 61 58 55 64 80 69 67 60 383 2342.0100000000 77 383 18 15 2339.6800000000 2344.5700000000 4.8900000000 457 4644 30.0000000000 1 1 2342.0100000000 114.2666666666 15 100 114.2666666666 False False 78 259 65 71 185 136 84 69 60 60 67 158 303 65 54 384 2352.5000000000 77 384 47 32 2350.2900000000 2355.0500000000 4.7600000000 462 5624 4.0000000000 1 1 2352.5000000000 104.0312500000 32 100 104.0312500000 False False 238 89 70 64 64 117 109 92 58 85 165 135 104 69 111 72 119 74 99 98 131 77 90 79 113 76 146 88 220 61 97 119 385 2359.5800000000 77 385 86 82 2358.6000000000 2360.2100000000 1.6100000000 463 4788 10.0000000000 1 1 2359.5800000000 399.3780487804 82 100 399.3780487804 False False 569 182 175 576 166 516 369 560 437 291 524 783 301 345 531 638 556 770 558 515 163 756 474 517 364 340 227 286 225 387 214 611 305 315 496 188 661 229 291 137 446 564 284 132 396 205 283 522 637 1055 408 334 332 404 470 507 396 246 227 302 432 266 584 247 304 249 450 252 204 162 406 369 327 444 314 264 590 236 248 973 317 413 386 2369.5200000000 77 386 5 5 2369.1400000000 2369.7200000000 0.5800000000 466 4749 31.0000000000 1 1 2369.5200000000 781.2000000000 5 100 781.2000000000 False False 1004 571 577 264 1490 387 2371.8900000000 77 387 5 5 2370.8900000000 2372.0800000000 1.1900000000 467 5607 1.0000000000 1 1 2371.8900000000 80.6000000000 5 50 80.6000000000 False False 85 63 103 83 69 388 2382.5300000000 77 388 6 5 2381.1500000000 2383.9600000000 2.8100000000 471 5640 1.0000000000 1 1 2382.5300000000 65.2000000000 5 20 65.2000000000 False False 54 75 69 67 61 389 2388.0300000000 77 389 50 40 2384.8600000000 2390.4100000000 5.5500000000 473 5639 1.0000000000 1 1 2388.0300000000 78.5000000000 40 100 78.5000000000 False False 80 101 76 116 66 78 60 74 57 90 81 83 88 60 75 70 60 58 65 85 63 89 89 71 56 75 77 53 56 86 61 65 81 104 100 110 102 118 82 79 390 2409.0200000000 77 390 6 6 2408.4800000000 2409.3600000000 0.8800000000 481 4596 20.0000000000 1 1 2409.0200000000 1116.5000000000 6 100 1116.5000000000 False False 55 1536 1301 974 561 2272 391 2411.8700000000 77 391 65 48 2410.4200000000 2413.3500000000 2.9300000000 481 5638 1.0000000000 1 1 2411.8700000000 93.2083333333 48 100 93.2083333333 False False 73 62 105 142 113 73 120 84 78 113 102 137 77 101 88 105 107 53 71 117 76 77 88 85 83 171 144 69 111 108 68 138 95 53 87 206 64 59 89 76 62 69 79 73 64 59 110 90 392 2414.8100000000 77 392 6 6 2414.4000000000 2415.6100000000 1.2100000000 481 4532 0.4444444444 27 45 2414.5400000000 202.4581455858 6 100 265.0000000000 False False 467 189 177 50 179 528 393 2433.8500000000 77 393 41 28 2431.3100000000 2437.2900000000 5.9800000000 488 5565 1.0000000000 1 1 2433.8500000000 80.5714285714 28 83 80.5714285714 False False 74 74 68 53 112 139 54 64 58 92 78 88 69 73 78 60 58 95 71 102 101 79 86 73 83 76 62 136 394 2440.3000000000 77 394 10 8 2438.4700000000 2440.9800000000 2.5100000000 490 5564 1.0000000000 1 1 2440.3000000000 84.6250000000 8 80 84.6250000000 False False 190 73 61 70 68 51 107 57 395 2444.5600000000 77 395 21 14 2442.0300000000 2447.8300000000 5.8000000000 491 5563 1.0000000000 1 1 2444.5600000000 103.7857142857 14 100 103.7857142857 False False 67 61 326 54 54 62 179 111 58 54 57 50 60 260 396 2450.7500000000 77 396 12 8 2449.0800000000 2451.5900000000 2.5100000000 491 5606 1.0000000000 1 2 2446.8700000000 100.0000000000 8 80 135.2500000000 False False 80 253 70 60 54 100 79 386 397 2453.0100000000 77 397 6 5 2452.3700000000 2453.6300000000 1.2600000000 491 5605 1.0000000000 1 1 2453.0100000000 247.0000000000 5 80 247.0000000000 False False 204 74 192 63 702 398 2458.7400000000 77 398 6 6 2457.3400000000 2459.8400000000 2.5000000000 492 5588 6.5000000000 1 2 2458.4800000000 163.1202927442 6 100 1225.0000000000 False False 1629 1476 1194 64 696 2291 399 2462.9800000000 77 399 19 16 2462.4300000000 2464.6100000000 2.1800000000 494 5566 1.0000000000 1 1 2462.9800000000 77.4375000000 16 50 77.4375000000 False False 100 96 58 60 60 55 66 87 99 107 63 67 108 79 74 60 400 2472.6400000000 77 400 5 5 2471.8900000000 2472.8800000000 0.9900000000 497 5558 1.0000000000 1 1 2472.6400000000 67.8000000000 5 20 67.8000000000 False False 71 65 56 57 90 401 2481.3900000000 77 401 11 10 2479.9400000000 2482.1300000000 2.1900000000 501 5559 1.0000000000 1 1 2481.3900000000 69.7000000000 10 33 69.7000000000 False False 72 68 82 80 69 73 76 57 67 53 402 2490.4500000000 77 402 5 5 2490.1100000000 2490.8800000000 0.7700000000 504 5556 1.0000000000 1 1 2490.4500000000 65.4000000000 5 50 65.4000000000 False False 69 74 62 64 58 403 2496.7500000000 77 403 23 16 2493.8100000000 2497.6100000000 3.8000000000 506 5557 1.0000000000 2 2 2496.9000000000 108.7238484528 16 100 96.2500000000 False False 100 157 54 54 88 50 74 67 132 54 167 125 101 96 71 150 404 2515.8100000000 77 404 25 21 2513.6100000000 2517.4300000000 3.8200000000 510 4612 6.0000000000 1 1 2515.8100000000 122.4761904761 21 83 122.4761904761 False False 108 270 208 94 56 141 65 170 67 157 56 188 87 58 228 118 51 103 184 52 111 405 2538.4800000000 77 405 6 6 2537.5500000000 2539.1700000000 1.6200000000 515 5562 1.0000000000 1 1 2538.4800000000 72.1666666666 6 40 72.1666666666 False False 70 90 76 51 86 60 406 2551.2000000000 77 406 31 21 2548.8400000000 2555.1800000000 6.3400000000 517 5560 1.0000000000 1 1 2551.2000000000 102.0000000000 21 100 102.0000000000 False False 93 168 94 67 90 66 80 125 158 94 68 67 123 65 69 66 110 98 61 267 113 407 2560.6700000000 77 407 7 7 2559.2100000000 2561.0300000000 1.8200000000 520 5561 1.0000000000 1 1 2560.6700000000 61.0000000000 7 40 61.0000000000 False False 65 55 60 59 66 69 53 408 2571.8000000000 77 408 58 42 2568.4800000000 2573.9000000000 5.4200000000 524 4971 2.0000000000 1 1 2571.8000000000 90.0000000000 42 83 90.0000000000 False False 105 79 160 128 128 146 63 93 81 104 76 57 104 108 70 63 62 59 86 66 70 50 78 66 90 54 70 68 116 78 84 186 135 113 72 99 84 71 89 73 82 114 409 2604.4900000000 77 409 55 38 2601.9000000000 2606.8600000000 4.9600000000 530 5551 1.0000000000 1 1 2604.4900000000 99.3157894736 38 67 99.3157894736 False False 95 154 76 83 182 134 88 78 73 88 51 73 106 85 138 82 114 105 62 65 145 237 64 110 71 96 109 72 73 61 73 91 66 70 136 107 128 133 410 2621.2300000000 77 410 107 89 2618.9200000000 2625.4900000000 6.5700000000 531 5007 1.0000000000 2 4 2621.2600000000 916.2898894384 89 100 10276.8202247191 False False 12044 11038 6924 9986 12093 14817 12272 14244 13878 2474 13563 11498 14585 12543 14601 8172 8818 9654 11944 14052 12839 7230 13857 14553 13369 1587 10520 7649 12878 10072 1354 6091 12385 4111 12630 13151 8000 14868 7634 9765 12230 11146 4800 11171 8549 13841 52 8031 14316 13891 10030 9420 12289 12752 12157 13564 5394 10574 11505 10534 6484 6055 6838 9098 14240 13854 15246 14489 13373 7657 9913 8031 6322 2435 9553 1621 13363 13080 3654 13674 13195 11509 13492 7456 14006 4068 11906 15244 4792 411 2629.3900000000 77 411 7 6 2628.9100000000 2630.4400000000 1.5300000000 534 5550 1.0000000000 1 1 2629.3900000000 71.8333333333 6 33 71.8333333333 False False 53 67 77 81 93 60 412 2632.3200000000 77 412 10 9 2631.2300000000 2632.9900000000 1.7600000000 534 5554 1.0000000000 1 1 2632.3200000000 77.2222222222 9 67 77.2222222222 False False 98 94 91 74 59 72 90 66 51 413 2636.5900000000 77 413 7 7 2635.7700000000 2637.3200000000 1.5500000000 536 5555 1.0000000000 1 1 2636.5900000000 74.5714285714 7 33 74.5714285714 False False 69 78 75 59 103 61 77 414 2641.3600000000 77 414 18 17 2639.4300000000 2643.8400000000 4.4100000000 538 5552 1.0000000000 1 1 2641.3600000000 73.2941176470 17 67 73.2941176470 False False 76 80 60 68 113 74 93 91 56 75 75 64 66 63 73 56 63 415 2650.8400000000 77 415 13 13 2649.3900000000 2652.0400000000 2.6500000000 542 5553 1.0000000000 1 1 2650.8400000000 66.7692307692 13 33 66.7692307692 False False 68 63 74 55 73 70 73 57 67 54 74 74 66 416 2663.4600000000 77 416 7 6 2662.0400000000 2664.7400000000 2.7000000000 545 5711 1.0000000000 1 1 2663.4600000000 60.8333333333 6 40 60.8333333333 False False 60 78 63 52 62 50 417 2668.3800000000 77 417 32 24 2665.6000000000 2671.0100000000 5.4100000000 546 4958 4.0000000000 1 1 2668.3800000000 154.9166666666 24 100 154.9166666666 False False 66 62 235 85 230 113 399 88 93 109 226 91 87 313 94 68 459 85 455 53 61 68 68 110 418 2673.2400000000 77 418 10 8 2671.9100000000 2674.3600000000 2.4500000000 547 5713 1.0000000000 1 1 2673.2400000000 71.1250000000 8 33 71.1250000000 False False 81 50 61 75 56 61 108 77 419 2682.1000000000 77 419 13 13 2679.8900000000 2684.5600000000 4.6700000000 549 5712 1.0000000000 1 1 2682.1000000000 68.6153846153 13 40 68.6153846153 False False 64 60 64 85 72 59 63 81 74 64 58 60 88 420 2692.6500000000 77 420 29 21 2690.4800000000 2695.2000000000 4.7200000000 554 5715 1.0000000000 1 1 2692.6500000000 101.4285714285 21 100 101.4285714285 False False 55 115 107 95 68 88 95 273 54 118 55 62 113 104 132 132 76 60 146 91 91 421 2700.9900000000 77 421 33 22 2699.3000000000 2702.7500000000 3.4500000000 556 5714 1.0000000000 1 1 2700.9900000000 156.5000000000 22 100 156.5000000000 False False 121 510 92 97 92 65 118 89 77 114 97 111 157 64 109 96 74 91 189 182 799 99 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 422 2716.0200000000 77 422 11 11 2713.8800000000 2717.2200000000 3.3400000000 561 4902 0.8550724637 89 138 2716.5000000000 1293.7490225215 11 100 366.2727272727 False False 59 67 689 490 53 575 62 76 57 338 1563 423 2721.7800000000 77 423 63 47 2720.0200000000 2723.2900000000 3.2700000000 562 4856 19.0000000000 1 2 2721.9100000000 622.8492985149 47 100 242.1276595744 False False 126 101 123 117 1460 64 92 65 57 108 112 83 95 126 148 939 183 82 733 177 184 271 83 197 181 168 142 96 62 112 200 84 99 61 80 118 75 52 75 60 114 991 72 2602 74 60 76 424 2733.6200000000 77 424 20 13 2731.8600000000 2735.3700000000 3.5100000000 565 4817 2.0000000000 1 1 2733.6200000000 108.6153846153 13 83 108.6153846153 False False 81 122 74 146 82 87 178 148 79 85 124 143 63 425 2740.6400000000 77 425 22 18 2737.7500000000 2743.5300000000 5.7800000000 566 5693 1.0000000000 1 1 2740.6400000000 99.6666666666 18 100 99.6666666666 False False 69 73 73 164 76 70 118 143 57 102 77 59 74 96 375 56 58 54 426 2757.1200000000 77 426 6 6 2756.5700000000 2757.8100000000 1.2400000000 570 5695 1.0000000000 1 1 2757.1200000000 67.5000000000 6 33 67.5000000000 False False 63 67 76 53 78 68 427 2789.6800000000 77 427 75 51 2786.9600000000 2792.0700000000 5.1100000000 576 5694 1.0000000000 1 1 2789.6800000000 131.2352941176 51 83 131.2352941176 False False 194 74 207 121 120 95 234 213 67 113 121 93 100 95 165 171 189 150 66 85 161 116 91 221 208 124 266 172 170 208 85 125 97 70 70 56 101 73 84 147 67 114 100 75 88 181 249 112 92 70 227 428 2800.1700000000 77 428 114 93 2799.0400000000 2803.2600000000 4.2200000000 578 5705 2.0000000000 1 1 2800.1700000000 243.7634408602 93 100 243.7634408602 False False 267 197 161 204 441 365 363 336 325 106 472 186 351 227 342 263 238 342 451 365 186 310 213 247 244 289 331 83 207 406 176 133 129 72 257 156 133 205 159 448 414 212 222 233 421 179 149 192 210 162 95 256 366 557 487 233 163 242 69 183 304 167 237 112 240 154 78 372 260 379 258 114 209 146 144 261 229 87 131 160 263 226 323 435 184 229 192 132 139 138 495 233 208 429 2807.1100000000 77 429 5 5 2806.9200000000 2807.2100000000 0.2900000000 579 5296 5.0000000000 1 1 2807.1100000000 365.4000000000 5 100 365.4000000000 False False 435 238 227 237 690 430 2809.6400000000 77 430 29 22 2808.1200000000 2811.7300000000 3.6100000000 579 5297 3.0000000000 1 1 2809.6400000000 128.1818181818 22 100 128.1818181818 False False 116 120 118 134 125 63 110 116 101 120 277 96 151 69 149 76 99 148 304 70 196 62 431 2833.0600000000 77 431 5 5 2832.9100000000 2833.7100000000 0.8000000000 585 5158 0.8395061728 46 162 2833.0900000000 1252.5711006280 5 100 1896.0000000000 False False 1958 993 1457 1027 4045 432 2852.4800000000 77 432 6 5 2851.6300000000 2853.3400000000 1.7100000000 589 5687 1.0000000000 1 1 2852.4800000000 78.4000000000 5 50 78.4000000000 False False 61 106 76 82 67 433 2862.3600000000 77 433 9 9 2861.6900000000 2863.1300000000 1.4400000000 592 5688 1.0000000000 1 1 2862.3600000000 76.1111111111 9 67 76.1111111111 False False 64 143 96 62 68 65 60 61 66 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 434 2866.3000000000 77 434 7 6 2865.8500000000 2867.2200000000 1.3700000000 593 5203 0.7200000000 57 75 2866.2700000000 297.2178392020 6 100 269.1666666666 False False 304 182 209 53 158 709 435 2887.5100000000 77 435 9 9 2886.4800000000 2888.8000000000 2.3200000000 597 5689 1.0000000000 1 1 2887.5100000000 62.7777777777 9 67 62.7777777777 False False 70 50 62 76 61 54 58 64 70 436 2914.4000000000 77 436 18 11 2912.1700000000 2916.0600000000 3.8900000000 602 5690 1.0000000000 1 1 2914.4000000000 77.3636363636 11 50 77.3636363636 False False 111 67 58 64 84 51 107 77 93 57 82 437 2927.3000000000 77 437 7 5 2926.8400000000 2928.1900000000 1.3500000000 603 5691 1.0000000000 1 1 2927.3000000000 70.2000000000 5 50 70.2000000000 False False 73 70 58 89 61 438 2936.5700000000 77 438 17 12 2935.1200000000 2938.4300000000 3.3100000000 604 5692 1.0000000000 1 1 2936.5700000000 81.8333333333 12 83 81.8333333333 False False 70 89 81 60 98 77 103 53 107 91 91 62 439 3085.3600000000 77 439 41 29 3083.7000000000 3086.9300000000 3.2300000000 638 5236 2.0000000000 1 1 3085.3600000000 94.1724137931 29 83 94.1724137931 False False 85 80 124 73 109 106 80 96 101 160 87 73 100 59 52 83 119 88 70 137 75 81 100 101 96 87 121 96 92 440 3200.1900000000 77 440 83 67 3198.2900000000 3201.8600000000 3.5700000000 663 5645 0.6666666666 1 3 3200.0000000000 336.5799740747 67 100 138.7014925373 False False 202 69 281 138 111 112 280 312 83 104 144 151 173 124 247 143 86 193 155 74 189 162 204 96 149 78 73 118 62 91 280 271 112 99 242 128 97 69 149 150 131 268 74 138 78 104 158 78 62 65 70 152 101 91 98 85 85 101 133 79 178 248 102 87 64 288 174 441 3346.5100000000 77 441 58 41 3344.2500000000 3349.6500000000 5.4000000000 697 5139 2.2500000000 1 4 3345.6600000000 682.6529649687 41 100 208.4146341463 False False 62 169 145 113 713 307 203 103 156 366 103 66 53 182 124 59 474 132 106 52 143 62 223 113 87 214 91 408 463 150 192 250 72 130 63 263 1331 121 142 258 81 442 3600.1900000000 77 442 49 38 3597.7400000000 3601.8700000000 4.1300000000 769 5667 2.0000000000 1 2 3600.1000000000 100.0000000000 38 67 139.8421052631 False False 138 353 303 154 150 64 135 115 86 165 144 226 144 162 74 83 57 76 282 163 317 63 79 87 324 61 56 81 168 67 85 149 111 215 104 79 138 56 443 3815.8800000000 77 443 7 7 3815.2500000000 3816.9300000000 1.6800000000 833 5683 1.0000000000 1 1 3815.8800000000 63.1428571428 7 20 63.1428571428 False False 71 75 55 64 69 52 56 444 1004.9400000000 78 444 1382 94 981.4500000000 1028.9100000000 47.4600000000 7 5684 1.0000000000 1 1 1004.9400000000 443.0531914893 94 100 443.0531914893 False False 382 605 221 244 158 433 1729 463 298 313 207 680 350 624 144 657 368 233 953 458 285 312 290 649 443 266 172 842 215 181 277 226 225 578 218 419 450 307 458 268 581 345 562 206 421 619 151 288 317 336 357 325 289 660 1049 621 655 243 294 152 278 294 459 524 213 243 178 188 530 272 344 300 212 577 257 466 284 367 222 354 186 198 1776 3253 672 274 544 555 487 202 222 904 477 263 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 445 1031.4300000000 78 445 94 94 1031.1600000000 1031.8400000000 0.6800000000 15 5 0.9473684210 2 19 1031.4200000000 1764.4154053221 94 100 5218.2234042553 False False 5610 5087 6899 3861 5443 8682 7249 7640 8541 3403 3262 5868 5013 6718 3822 5940 6265 4670 5933 7585 6899 4105 4902 6238 6105 2368 3358 7278 5843 4947 4956 2242 4037 6935 4142 7764 7959 4757 4761 5337 9669 6286 5813 3426 4866 4565 2470 1993 3640 7077 4778 2174 3130 8205 6987 5642 5247 5193 4939 1599 3919 7510 6460 5150 3565 4161 6860 1626 5641 6403 8518 4187 1933 6054 4430 5568 3589 3768 3999 4426 2345 6441 7496 2992 6694 3893 6444 7509 5861 2482 3123 7926 5296 4121 446 1084.6400000000 78 446 1904 94 1034.3000000000 1151.1500000000 116.8500000000 27 5685 1.0000000000 1 1 1084.6400000000 726.9574468085 94 100 726.9574468085 False False 142 151 118 221 117 234 314 348 262 11725 154 217 141 284 271 251 228 166 200 261 209 130 176 239 157 214 8388 222 173 129 155 9948 121 163 117 342 151 163 188 147 209 257 128 128 163 181 90 200 181 171 137 140 155 194 217 187 156 132 163 182 121 272 133 181 138 236 190 203 210 209 212 149 169 158 177 126 207 235 188 222 4248 231 189 17132 541 192 161 153 157 161 149 229 159 188 447 1158.1600000000 78 447 103 59 1152.0200000000 1163.9700000000 11.9500000000 41 5686 1.0000000000 1 1 1158.1600000000 73.9661016949 59 100 73.9661016949 False False 75 66 60 66 94 95 73 152 69 70 64 62 99 76 64 84 81 74 56 54 91 73 80 76 53 71 68 81 75 68 70 66 83 87 64 68 82 84 68 73 65 84 68 72 62 61 75 67 72 91 65 62 78 75 78 78 53 74 69 448 1170.3000000000 78 448 70 43 1166.0000000000 1174.5100000000 8.5100000000 46 5744 1.0000000000 1 1 1170.3000000000 72.1627906976 43 67 72.1627906976 False False 83 71 81 73 98 89 58 64 55 66 69 75 67 87 57 72 67 62 75 64 111 69 63 67 72 89 55 72 75 72 74 82 84 51 66 85 68 68 76 69 77 52 73 449 1175.6700000000 78 449 5 5 1175.2800000000 1176.0500000000 0.7700000000 49 5743 1.0000000000 1 1 1175.6700000000 68.4000000000 5 17 68.4000000000 False False 69 61 55 86 71 450 1179.1200000000 78 450 88 55 1177.1000000000 1183.9700000000 6.8700000000 49 126 1.6666666666 1 3 1178.2600000000 457.5204014501 55 100 446.1454545454 False False 73 72 1151 152 201 54 681 1166 199 89 52 81 1149 576 192 267 939 63 1076 59 1041 1070 139 85 1368 81 1220 1123 1208 991 62 59 1172 950 556 375 56 107 965 1518 72 145 70 121 55 55 67 95 90 67 233 561 59 247 163 451 1188.7300000000 78 451 73 47 1184.8200000000 1194.1200000000 9.3000000000 51 5742 1.0000000000 1 1 1188.7300000000 71.1702127659 47 83 71.1702127659 False False 70 74 78 56 70 66 95 86 74 61 72 61 86 71 54 76 54 96 61 77 57 70 69 57 50 61 63 104 64 54 138 94 99 73 87 62 66 73 55 77 68 63 73 58 62 53 57 452 1197.3600000000 78 452 96 94 1196.7000000000 1198.5400000000 1.8400000000 53 5741 1.0000000000 1 1 1197.3600000000 1340.8617021276 94 100 1340.8617021276 False False 1439 2391 1561 547 641 1959 1531 2345 2579 732 1251 487 1228 2305 904 2325 1797 580 1283 1496 1908 1416 1109 1629 1423 685 650 940 1102 621 1300 921 2085 876 1582 1282 1696 1133 2450 1773 716 1622 926 1146 1068 849 1342 1000 1486 1607 1055 771 880 946 1082 1058 2558 1582 1286 879 638 2091 1217 1928 1023 1806 1527 643 1103 1496 2304 964 724 1736 1597 2249 1387 1327 1242 1851 948 1964 843 1065 1986 713 1952 896 1436 741 1419 886 1111 1407 453 1208.0600000000 78 453 270 88 1199.5600000000 1224.8500000000 25.2900000000 56 5740 1.0000000000 1 1 1208.0600000000 121.1704545454 88 100 121.1704545454 False False 64 193 119 109 61 84 144 128 85 386 170 74 136 61 83 132 162 54 130 121 161 233 102 96 153 117 66 104 279 63 76 94 85 189 96 177 93 223 75 135 89 61 182 61 76 107 74 103 68 187 152 111 188 210 71 68 69 120 86 191 101 67 97 58 77 157 115 155 176 94 79 86 62 93 262 99 66 448 129 93 121 81 97 115 96 67 99 86 454 1227.1000000000 78 454 8 8 1226.8800000000 1227.4800000000 0.6000000000 63 5739 1.0000000000 1 1 1227.1000000000 498.2500000000 8 80 498.2500000000 False False 51 1802 61 552 441 55 73 951 455 1230.4600000000 78 455 30 25 1228.4400000000 1233.1600000000 4.7200000000 64 5738 1.0000000000 1 1 1230.4600000000 67.7200000000 25 67 67.7200000000 False False 79 67 72 67 74 64 65 56 55 86 72 83 63 55 69 52 59 73 60 51 101 65 55 77 73 456 1236.9200000000 78 456 148 94 1235.1600000000 1238.8900000000 3.7300000000 67 5737 1.0000000000 1 1 1236.9200000000 228.0425531914 94 100 228.0425531914 False False 209 327 177 169 139 326 250 248 276 350 381 243 322 259 201 294 347 192 358 232 255 227 237 213 310 267 179 238 176 135 284 184 124 182 135 240 174 142 253 155 261 297 212 230 170 261 212 235 207 170 342 130 215 241 272 548 215 123 233 189 169 218 225 197 138 246 162 136 198 271 291 200 199 151 138 188 218 255 196 144 260 199 235 341 330 211 283 328 125 82 153 414 191 171 457 1246.2800000000 78 457 45 35 1242.3700000000 1251.2100000000 8.8400000000 68 5736 1.0000000000 1 1 1246.2800000000 66.2857142857 35 67 66.2857142857 False False 65 62 64 56 53 58 89 66 65 55 51 62 73 50 62 66 58 69 66 66 66 57 79 60 73 91 61 64 80 50 91 64 96 53 79 458 1254.2800000000 78 458 170 86 1252.1800000000 1256.5900000000 4.4100000000 71 5735 1.0000000000 1 1 1254.2800000000 238.1627906976 86 100 238.1627906976 False False 100 142 62 272 213 170 330 216 263 117 408 634 220 170 249 153 257 333 488 144 279 87 286 356 349 184 630 120 113 124 122 325 116 174 168 223 85 469 138 325 175 319 664 530 134 233 245 341 521 690 449 122 129 143 226 117 356 140 125 206 135 202 324 129 197 86 108 166 146 169 117 98 160 168 248 138 248 135 197 288 106 390 70 522 366 90 459 1259.3900000000 78 459 77 58 1257.7600000000 1261.5200000000 3.7600000000 72 5734 1.0000000000 1 1 1259.3900000000 89.7068965517 58 100 89.7068965517 False False 89 64 79 59 131 128 105 100 221 87 76 67 119 92 68 74 65 61 95 127 54 58 78 196 70 99 81 88 95 78 92 95 53 92 91 80 82 78 99 63 71 69 97 113 83 60 75 112 64 115 60 68 201 121 57 53 70 85 460 1263.1600000000 78 460 101 88 1262.2800000000 1263.9400000000 1.6600000000 73 5733 1.0000000000 1 1 1263.1600000000 365.4204545454 88 100 365.4204545454 False False 586 297 272 120 213 431 193 393 350 733 195 275 570 300 199 178 205 415 1041 332 246 409 864 345 156 840 271 154 191 83 638 379 122 262 354 489 408 286 566 292 327 306 314 764 965 520 388 277 178 794 539 489 303 461 177 143 354 152 151 253 184 283 75 146 214 1005 212 314 204 332 413 328 133 484 91 757 162 159 561 109 440 407 655 778 248 568 259 128 461 1267.6600000000 78 461 15 12 1266.8800000000 1268.9100000000 2.0300000000 75 5732 1.0000000000 1 1 1267.6600000000 69.4166666666 12 40 69.4166666666 False False 73 64 69 52 91 56 52 67 73 88 64 84 462 1273.9000000000 78 462 59 44 1270.0700000000 1281.0000000000 10.9300000000 76 262 4.0000000000 1 1 1273.9000000000 74.5681818181 44 100 74.5681818181 False False 71 76 56 74 63 70 75 97 81 62 58 61 77 60 70 87 64 98 91 70 67 61 69 92 79 62 105 151 87 59 123 57 78 54 66 53 70 74 74 57 56 88 59 79 463 1284.6200000000 78 463 5 5 1284.1300000000 1284.9500000000 0.8200000000 81 5731 1.0000000000 1 1 1284.6200000000 62.8000000000 5 17 62.8000000000 False False 70 67 60 55 62 464 1287.5800000000 78 464 8 7 1286.6400000000 1288.9000000000 2.2600000000 83 5729 1.0000000000 1 1 1287.5800000000 65.8571428571 7 33 65.8571428571 False False 58 66 53 79 69 72 64 465 1290.6600000000 78 465 38 32 1289.8600000000 1291.8600000000 2.0000000000 83 5730 1.0000000000 1 1 1290.6600000000 82.1875000000 32 83 82.1875000000 False False 57 53 73 88 74 65 157 91 67 118 89 65 70 82 114 60 64 56 78 76 67 96 185 50 67 60 75 114 76 108 62 73 466 1296.7800000000 78 466 70 45 1295.2500000000 1304.4700000000 9.2200000000 85 5727 1.0000000000 1 1 1296.7800000000 421.7111111111 45 100 421.7111111111 False False 219 56 86 123 73 73 4405 93 203 60 161 167 90 207 2290 197 73 56 2298 187 67 184 250 58 131 173 188 207 69 59 185 181 104 54 185 60 193 81 64 67 91 4899 89 136 85 467 1309.4500000000 78 467 142 76 1305.2900000000 1311.9300000000 6.6400000000 90 5728 1.0000000000 1 1 1309.4500000000 121.7763157894 76 100 121.7763157894 False False 81 164 117 131 86 78 103 75 80 99 96 200 103 72 100 87 114 100 88 92 180 96 151 63 127 84 83 156 108 123 109 79 192 135 58 194 62 95 92 98 117 157 156 110 125 66 64 144 83 177 124 115 126 54 62 112 72 87 119 175 131 154 132 119 107 1018 84 66 130 71 101 78 118 139 87 124 468 1320.1700000000 78 468 37 26 1317.8500000000 1321.5600000000 3.7100000000 95 5725 1.0000000000 1 1 1320.1700000000 77.1538461538 26 83 77.1538461538 False False 122 56 90 90 78 80 62 86 80 94 76 86 64 78 96 80 54 69 72 94 79 66 61 67 52 74 469 1323.6800000000 78 469 11 11 1322.3600000000 1324.4200000000 2.0600000000 97 5726 1.0000000000 1 1 1323.6800000000 61.0909090909 11 33 61.0909090909 False False 59 54 62 59 58 63 71 63 61 69 53 470 1333.4700000000 78 470 40 31 1332.2500000000 1336.0500000000 3.8000000000 102 5723 1.0000000000 1 1 1333.4700000000 110.0000000000 31 100 110.0000000000 False False 54 84 368 76 62 63 74 77 86 319 72 68 287 82 68 58 77 75 64 72 76 55 85 63 216 87 347 84 57 61 93 471 1340.6400000000 78 471 7 7 1339.8800000000 1341.4000000000 1.5200000000 105 5724 1.0000000000 1 1 1340.6400000000 66.4285714285 7 20 66.4285714285 False False 75 67 73 59 54 75 62 472 1346.4000000000 78 472 52 36 1345.1000000000 1347.5400000000 2.4400000000 110 385 2.0000000000 1 1 1346.4000000000 94.6388888888 36 100 94.6388888888 False False 157 117 137 136 92 72 70 80 121 87 108 72 66 63 52 131 66 92 63 169 72 96 102 269 62 70 84 56 81 126 65 78 85 74 57 79 473 1351.0500000000 78 473 8 7 1349.7100000000 1351.8600000000 2.1500000000 111 5722 1.0000000000 1 1 1351.0500000000 60.7142857142 7 33 60.7142857142 False False 58 73 62 64 58 50 60 474 1361.8600000000 78 474 5 5 1360.9900000000 1362.4700000000 1.4800000000 116 5720 1.0000000000 1 1 1361.8600000000 65.8000000000 5 17 65.8000000000 False False 67 62 84 60 56 475 1369.9500000000 78 475 5 5 1369.2700000000 1370.6400000000 1.3700000000 118 5721 1.0000000000 1 1 1369.9500000000 58.0000000000 5 17 58.0000000000 False False 58 70 52 55 55 476 1379.9500000000 78 476 5 5 1378.8700000000 1380.0000000000 1.1300000000 120 5718 1.0000000000 1 1 1379.9500000000 63.0000000000 5 20 63.0000000000 False False 69 54 68 58 66 477 1391.1400000000 78 477 36 29 1390.6000000000 1393.2300000000 2.6300000000 125 5719 1.0000000000 1 1 1391.1400000000 80.0344827586 29 100 80.0344827586 False False 56 59 58 61 80 69 103 118 53 72 121 62 114 95 63 68 89 57 70 107 120 72 108 74 76 59 87 93 57 478 1402.4000000000 78 478 6 5 1401.1700000000 1403.2700000000 2.1000000000 128 5716 1.0000000000 1 1 1402.4000000000 56.8000000000 5 20 56.8000000000 False False 62 56 55 52 59 479 1411.8700000000 78 479 41 32 1410.9200000000 1413.1100000000 2.1900000000 132 5717 1.0000000000 1 1 1411.8700000000 80.0000000000 32 100 80.0000000000 False False 61 77 81 74 72 96 87 79 55 77 92 61 151 64 50 55 72 108 100 63 63 80 122 82 65 78 78 85 72 132 70 58 480 1421.9200000000 78 480 68 50 1421.1100000000 1423.1700000000 2.0600000000 136 5762 1.0000000000 1 1 1421.9200000000 95.0200000000 50 100 95.0200000000 False False 79 83 108 110 122 61 62 81 83 54 140 101 125 92 100 77 68 91 135 58 127 85 138 136 151 94 61 87 66 85 104 69 145 65 58 132 79 91 101 83 84 122 67 99 102 145 101 74 91 79 481 1455.3900000000 78 481 13 13 1455.0500000000 1456.3100000000 1.2600000000 149 5761 1.0000000000 1 1 1455.3900000000 64.6153846153 13 50 64.6153846153 False False 58 59 65 77 61 63 69 75 63 68 66 65 51 482 1462.8400000000 78 482 79 71 1461.8900000000 1464.5900000000 2.7000000000 150 5764 1.0000000000 1 1 1462.8400000000 465.8450704225 71 100 465.8450704225 False False 103 251 2040 771 845 1774 73 247 1980 220 515 115 1249 571 625 95 351 95 201 282 1350 83 281 295 727 139 662 562 607 100 310 989 246 624 65 652 277 204 97 168 669 476 303 60 381 114 508 462 665 103 1153 85 267 1042 125 921 1473 261 181 89 85 153 94 89 103 352 75 74 168 68 1635 483 1472.9900000000 78 483 5 5 1472.7000000000 1473.3900000000 0.6900000000 155 5763 1.0000000000 1 1 1472.9900000000 59.4000000000 5 17 59.4000000000 False False 52 51 79 58 57 484 1477.3800000000 78 484 90 87 1476.3400000000 1478.5500000000 2.2100000000 156 791 11.0000000000 1 1 1477.3800000000 981.0689655172 87 100 981.0689655172 False False 2150 1433 1121 589 252 2043 90 1339 1557 433 795 314 252 2641 266 1280 1087 277 673 2527 1181 2057 830 784 466 224 774 1153 90 986 301 1531 662 836 1527 903 1844 1395 975 392 1216 298 1259 519 952 472 2026 999 187 297 1293 734 592 1334 658 727 388 1277 484 957 762 1121 1156 86 287 2609 355 1605 1043 1593 1462 1697 514 1734 288 2081 104 550 2243 1704 542 1781 694 1115 393 279 856 485 1495.7600000000 78 485 18 12 1493.2400000000 1496.6300000000 3.3900000000 161 5758 1.0000000000 1 2 1495.1600000000 206.8930687601 12 100 178.8333333333 False False 59 453 279 73 248 92 79 59 101 80 198 425 486 1500.1000000000 78 486 119 93 1499.3600000000 1501.8400000000 2.4800000000 162 5760 1.0000000000 1 1 1500.1000000000 197.4838709677 93 100 197.4838709677 False False 205 204 187 181 138 327 245 255 357 218 156 292 86 317 135 245 263 194 272 298 268 179 193 241 181 130 181 226 206 126 268 134 186 198 105 181 214 185 254 164 236 258 136 177 214 199 108 142 233 183 170 83 159 204 184 180 224 124 147 199 455 198 184 153 224 245 90 148 182 364 201 117 212 163 173 171 257 114 165 194 134 196 271 283 130 264 185 158 116 138 205 178 143 487 1509.6000000000 78 487 9 8 1508.2200000000 1510.8200000000 2.6000000000 165 5759 1.0000000000 1 1 1509.6000000000 71.0000000000 8 67 71.0000000000 False False 56 56 91 77 67 87 74 60 488 1513.9000000000 78 488 7 5 1513.5300000000 1514.4700000000 0.9400000000 166 659 4.8571428571 1 7 1513.9000000000 265.2071850457 5 100 473.0000000000 False False 843 814 273 172 263 489 1522.2000000000 78 489 123 75 1520.0200000000 1525.1200000000 5.1000000000 170 713 1.5000000000 2 2 1523.3900000000 115.6717381940 75 100 134.1866666666 False False 120 112 203 66 122 135 56 151 122 484 86 78 108 101 147 124 131 79 118 123 74 70 111 98 174 388 153 178 155 119 174 148 211 112 135 181 133 129 97 183 126 113 119 141 81 196 110 111 121 94 99 125 126 111 68 196 74 154 146 100 117 116 98 164 111 63 262 132 146 141 78 161 142 120 113 490 1528.6000000000 78 490 104 79 1527.8900000000 1530.0500000000 2.1600000000 171 885 3.0000000000 1 1 1528.6000000000 235.5696202531 79 100 235.5696202531 False False 235 258 112 236 101 263 98 300 235 287 247 166 268 135 187 349 164 303 355 392 132 177 240 384 403 269 79 88 161 369 134 294 300 195 257 265 534 354 169 139 274 526 339 202 188 107 235 498 250 290 308 157 138 216 466 233 113 110 333 166 401 140 144 192 194 73 187 100 162 268 342 403 163 166 189 131 239 171 162 491 1545.3200000000 78 491 7 6 1544.8200000000 1545.5500000000 0.7300000000 179 5757 1.0000000000 1 1 1545.3200000000 68.0000000000 6 40 68.0000000000 False False 91 78 61 53 60 65 492 1548.9300000000 78 492 37 34 1548.0100000000 1549.9900000000 1.9800000000 181 5754 1.0000000000 1 1 1548.9300000000 73.6470588235 34 83 73.6470588235 False False 70 96 72 83 99 81 87 61 63 88 59 84 67 97 54 75 76 69 56 72 60 88 62 65 57 77 84 105 64 60 84 51 60 78 493 1553.9700000000 78 493 11 10 1553.0100000000 1555.1200000000 2.1100000000 184 5753 1.0000000000 1 1 1553.9700000000 64.8000000000 10 33 64.8000000000 False False 55 58 88 73 67 57 63 57 66 64 494 1557.2300000000 78 494 9 6 1556.8100000000 1558.0300000000 1.2200000000 186 5756 1.0000000000 1 1 1557.2300000000 141.5000000000 6 100 141.5000000000 False False 184 86 110 61 146 262 495 1562.9100000000 78 495 55 36 1561.6300000000 1563.8800000000 2.2500000000 187 5755 1.0000000000 1 1 1562.9100000000 99.3333333333 36 100 99.3333333333 False False 108 78 97 93 145 66 59 86 120 78 91 108 84 116 128 80 150 96 126 130 79 117 131 122 131 112 155 57 56 95 87 54 92 72 92 85 496 1568.2000000000 78 496 8 7 1568.0800000000 1568.8400000000 0.7600000000 189 5752 1.0000000000 1 1 1568.2000000000 71.7142857142 7 33 71.7142857142 False False 89 51 68 68 71 77 78 497 1571.6900000000 78 497 84 60 1570.1900000000 1573.5700000000 3.3800000000 191 1129 2.0000000000 1 1 1571.6900000000 178.7333333333 60 100 178.7333333333 False False 96 64 313 121 143 184 90 146 243 1004 96 77 142 155 78 303 113 85 150 144 120 454 129 69 62 89 605 124 132 64 86 129 121 121 318 100 96 134 58 140 216 193 81 83 94 61 150 166 143 98 166 68 414 135 124 1017 89 162 199 167 498 1583.5800000000 78 498 44 34 1582.9100000000 1584.3600000000 1.4500000000 197 1047 5.0000000000 1 1 1583.5800000000 177.4117647058 34 100 177.4117647058 False False 229 82 75 231 227 71 74 123 335 66 78 243 256 137 137 74 317 185 228 359 240 180 274 176 362 181 245 66 55 70 166 165 217 108 499 1601.6800000000 78 499 52 40 1600.2100000000 1603.0400000000 2.8300000000 206 970 2.0000000000 1 1 1601.6800000000 215.9750000000 40 100 215.9750000000 False False 67 79 112 401 397 135 512 174 408 493 155 62 209 131 62 554 74 145 225 606 433 108 62 496 307 482 96 81 59 67 65 191 63 52 117 179 66 304 349 61 500 1613.1300000000 78 500 48 34 1611.3200000000 1614.2000000000 2.8800000000 210 1021 3.0000000000 1 1 1613.1300000000 137.3823529411 34 100 137.3823529411 False False 148 71 114 191 62 72 251 189 72 171 133 96 176 85 56 132 189 203 134 205 56 189 206 207 80 61 222 52 57 114 181 97 170 229 501 1619.2200000000 78 501 16 15 1618.2200000000 1620.0200000000 1.8000000000 215 5750 1.0000000000 1 1 1619.2200000000 69.5333333333 15 83 69.5333333333 False False 96 63 53 96 62 56 82 58 83 61 63 57 68 85 60 502 1629.1600000000 78 502 46 45 1628.2800000000 1630.0800000000 1.8000000000 220 1311 16.5000000000 2 2 1629.1200000000 100.0000000000 45 100 703.7777777777 False False 970 60 261 235 1210 1498 804 199 1762 1569 630 187 1667 97 78 230 708 78 377 1954 1135 430 102 1856 1366 1419 221 196 177 58 1911 117 54 421 125 122 1636 103 110 1313 894 733 392 1930 275 503 1632.5000000000 78 503 38 31 1631.6300000000 1634.7900000000 3.1600000000 221 5751 1.0000000000 1 1 1632.5000000000 191.7096774193 31 80 191.7096774193 False False 86 102 97 1237 96 68 103 101 822 150 776 153 89 67 76 90 58 98 61 117 53 88 76 99 113 74 83 68 105 668 69 504 1645.5000000000 78 504 32 22 1644.8000000000 1646.6000000000 1.8000000000 228 1369 3.0000000000 1 2 1645.4100000000 153.6571212519 22 100 112.6818181818 False False 87 347 64 104 89 78 67 98 67 80 73 65 64 114 62 181 68 161 187 91 229 103 505 1667.0000000000 78 505 82 57 1663.0700000000 1669.4200000000 6.3500000000 236 5748 1.0000000000 1 1 1667.0000000000 384.0701754385 57 100 384.0701754385 False False 238 103 73 144 190 1052 1289 123 106 660 166 167 206 1081 109 1535 144 83 361 121 825 161 113 714 63 702 81 648 1666 1462 99 107 74 1306 464 1095 108 210 59 54 72 58 143 145 84 195 188 368 89 82 108 459 61 1068 65 659 86 506 1700.8800000000 78 506 10 7 1700.4500000000 1701.2400000000 0.7900000000 248 1569 3.0000000000 1 1 1700.8800000000 94.1428571428 7 100 94.1428571428 False False 135 121 58 73 58 82 132 507 1710.0600000000 78 507 77 53 1708.4000000000 1712.2100000000 3.8100000000 251 5749 1.0000000000 1 1 1710.0600000000 85.6981132075 53 100 85.6981132075 False False 70 74 74 54 95 133 133 109 91 122 98 66 59 98 104 71 102 72 91 104 67 63 77 61 127 86 77 80 128 97 91 75 85 82 79 66 55 68 131 86 60 62 70 108 69 95 81 93 87 70 117 73 56 508 1722.7900000000 78 508 10 9 1722.3700000000 1724.9800000000 2.6100000000 256 1460 11.0000000000 1 1 1722.7900000000 274.7777777777 9 100 274.7777777777 False False 50 724 315 64 293 53 284 639 51 509 1748.1600000000 78 509 14 11 1746.8200000000 1749.2800000000 2.4600000000 265 5745 1.0000000000 1 1 1748.1600000000 69.1818181818 11 67 69.1818181818 False False 68 61 70 55 61 70 71 71 92 59 83 510 1755.0600000000 78 510 15 12 1754.4500000000 1756.2200000000 1.7700000000 269 5746 1.0000000000 1 1 1755.0600000000 68.0000000000 12 60 68.0000000000 False False 71 66 65 67 74 52 66 67 82 59 71 76 511 1766.0600000000 78 511 7 5 1764.9100000000 1766.7700000000 1.8600000000 272 5747 1.0000000000 1 1 1766.0600000000 84.6000000000 5 60 84.6000000000 False False 83 98 66 101 75 512 1776.0900000000 78 512 12 5 1775.2400000000 1777.0600000000 1.8200000000 276 5788 1.0000000000 1 1 1776.0900000000 146.4000000000 5 80 146.4000000000 False False 51 162 93 158 268 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 513 1790.9400000000 78 513 26 20 1790.0700000000 1792.9600000000 2.8900000000 280 2179 0.6533333333 45 75 1791.4600000000 2374.7822737725 20 100 1520.7500000000 False False 103 106 121 7689 65 66 4624 56 4726 88 73 111 91 162 71 4334 7699 79 86 65 514 1800.0000000000 78 514 88 74 1799.4400000000 1800.5400000000 1.1000000000 283 5789 1.0000000000 1 1 1800.0000000000 115.3648648648 74 100 115.3648648648 False False 55 127 145 125 118 196 159 94 119 135 68 103 112 78 217 108 110 120 116 115 123 127 173 98 108 72 79 71 80 78 207 169 103 72 120 202 125 119 89 86 181 79 140 149 212 86 121 69 103 72 88 81 93 95 94 66 138 122 103 88 74 91 154 77 145 271 114 103 53 106 118 190 83 57 515 1804.6900000000 78 515 90 88 1803.4400000000 1806.6200000000 3.1800000000 284 2061 14.0000000000 1 1 1804.6900000000 1236.1931818181 88 100 1236.1931818181 False False 2165 2540 1024 1913 528 1827 300 943 1548 254 478 1799 299 1298 389 1736 2520 2041 403 2233 2484 1231 1093 517 960 187 394 1986 432 1065 237 2138 1121 1543 2304 1169 1725 837 2222 884 2268 566 830 1079 642 362 1220 950 475 2183 733 313 344 2759 769 1268 2167 2530 2229 1299 581 1107 2229 231 508 2712 450 1765 2272 1739 1345 1086 842 2036 142 2290 454 558 2213 147 2823 363 1861 371 790 232 434 1451 516 1813.4000000000 78 516 125 83 1811.6300000000 1818.0400000000 6.4100000000 287 1962 4.0000000000 1 1 1813.4000000000 1301.3734939759 83 100 1301.3734939759 False False 1068 717 737 1435 1401 1268 1264 1889 1412 1573 1445 1636 1196 1418 105 1646 1247 2214 1805 1883 919 1493 1911 1873 79 2017 1538 1765 556 944 1650 78 1911 1377 647 1783 742 2028 875 1439 538 1566 2244 1939 1040 1583 1418 1732 2081 2035 2026 965 1348 92 1684 1875 1526 118 318 457 943 1709 1224 1746 1522 918 695 1096 701 878 945 1085 1982 1205 1799 1762 1426 1065 1478 587 2002 1571 106 517 1835.6000000000 78 517 8 8 1835.2600000000 1835.8300000000 0.5700000000 294 1833 19.0000000000 3 3 1835.6000000000 100.0000000000 8 100 207.3750000000 False False 538 247 219 51 69 60 91 384 518 1840.4400000000 78 518 38 30 1839.1800000000 1841.4100000000 2.2300000000 296 2594 22.0000000000 1 1 1840.4400000000 144.9333333333 30 100 144.9333333333 False False 62 62 74 98 1060 78 77 64 321 59 61 70 292 56 74 124 94 64 68 74 85 81 89 74 55 129 666 56 73 108 519 1851.3400000000 78 519 38 32 1849.9100000000 1852.0800000000 2.1700000000 301 2508 24.0000000000 1 1 1851.3400000000 270.7812500000 32 100 270.7812500000 False False 165 77 84 203 72 440 313 101 284 179 757 592 144 57 852 603 642 70 60 64 136 538 317 61 69 405 187 102 399 174 450 68 520 1860.7700000000 78 520 41 37 1859.1100000000 1861.1700000000 2.0600000000 304 2395 17.0000000000 1 1 1860.7700000000 252.1891891891 37 100 252.1891891891 False False 162 67 87 181 153 67 62 481 251 83 239 294 144 67 162 732 657 136 770 522 678 71 73 161 513 435 64 51 383 63 113 168 164 60 390 130 497 521 1867.0300000000 78 521 19 17 1865.6500000000 1868.2100000000 2.5600000000 305 2326 72.0000000000 1 1 1867.0300000000 327.7058823529 17 100 327.7058823529 False False 503 54 698 145 53 614 166 327 231 258 446 85 476 324 732 241 218 522 1876.7600000000 78 522 60 45 1871.6700000000 1877.7500000000 6.0800000000 308 3186 10.0000000000 1 1 1876.7600000000 211.7777777777 45 100 211.7777777777 False False 117 59 109 249 53 64 171 423 233 79 73 172 173 133 164 68 747 655 112 67 780 547 502 138 92 59 101 173 446 213 70 67 406 66 72 202 193 272 53 366 132 100 422 54 83 523 1881.9200000000 78 523 22 19 1881.2100000000 1882.7200000000 1.5100000000 311 3075 17.0000000000 1 1 1881.9200000000 179.8947368421 19 100 179.8947368421 False False 186 83 142 344 181 96 119 68 71 65 76 260 335 67 324 211 237 202 351 524 1888.1300000000 78 524 8 5 1887.8100000000 1889.0500000000 1.2400000000 311 5790 1.0000000000 1 1 1888.1300000000 94.0000000000 5 60 94.0000000000 False False 80 159 66 67 98 525 1893.6300000000 78 525 6 6 1893.2900000000 1894.6800000000 1.3900000000 313 5791 1.0000000000 1 1 1893.6300000000 103.1666666666 6 33 103.1666666666 False False 103 69 173 171 52 51 526 1900.1600000000 78 526 101 94 1899.2400000000 1900.7500000000 1.5100000000 314 5792 1.0000000000 1 1 1900.1600000000 236.7127659574 94 100 236.7127659574 False False 234 226 146 218 184 318 333 326 315 293 182 405 219 338 201 297 324 227 403 339 262 163 295 247 297 171 261 341 203 132 283 154 141 194 80 239 193 187 270 168 303 303 222 190 257 325 226 139 229 173 183 88 238 322 324 380 229 236 189 105 193 273 200 208 142 267 209 113 181 284 446 244 145 212 171 159 222 215 143 191 511 236 275 333 307 131 236 237 147 150 150 452 211 187 527 1910.3500000000 78 527 10 8 1908.7400000000 1911.6400000000 2.9000000000 315 5793 1.0000000000 1 1 1910.3500000000 64.7500000000 8 60 64.7500000000 False False 52 92 80 61 58 53 72 50 528 1918.3600000000 78 528 8 5 1917.4400000000 1918.7900000000 1.3500000000 316 5796 1.0000000000 1 1 1918.3600000000 115.2000000000 5 80 115.2000000000 False False 207 56 90 89 134 529 1920.8000000000 78 529 5 5 1920.7600000000 1920.8300000000 0.0700000000 316 5795 1.0000000000 1 1 1920.8000000000 75.0000000000 5 33 75.0000000000 False False 68 52 97 103 55 530 1927.5200000000 78 530 5 5 1926.6400000000 1928.2100000000 1.5700000000 322 5798 1.0000000000 1 1 1927.5200000000 75.8000000000 5 33 75.8000000000 False False 54 66 77 115 67 531 1932.8500000000 78 531 7 7 1931.8800000000 1933.6600000000 1.7800000000 323 5797 1.0000000000 1 1 1932.8500000000 65.8571428571 7 33 65.8571428571 False False 71 79 80 60 50 62 59 532 1940.2500000000 78 532 90 76 1937.0100000000 1941.2800000000 4.2700000000 326 2837 3.0000000000 1 1 1940.2500000000 332.0131578947 76 100 332.0131578947 False False 111 111 81 332 199 141 308 461 281 105 508 516 237 168 280 479 679 198 93 157 528 424 738 127 858 98 175 91 83 929 165 786 506 108 1405 140 685 68 802 845 451 136 540 286 197 926 546 592 444 278 110 647 66 67 75 182 348 112 335 97 91 226 78 111 210 119 268 118 250 122 93 465 135 425 691 390 533 1945.7600000000 78 533 36 27 1943.8300000000 1947.3100000000 3.4800000000 327 3005 1.2000000000 5 5 1944.6100000000 296.1714981160 27 100 121.2222222222 False False 81 86 84 115 327 95 99 54 61 56 261 62 55 192 81 67 63 78 70 117 61 87 74 124 248 522 53 534 1959.8900000000 78 534 25 20 1958.3300000000 1960.6600000000 2.3300000000 332 5794 1.0000000000 1 1 1959.8900000000 76.4000000000 20 60 76.4000000000 False False 53 73 90 55 129 67 83 73 65 71 75 117 93 59 78 81 54 61 72 79 535 1984.2000000000 78 535 6 5 1984.0400000000 1984.6100000000 0.5700000000 338 3740 0.9551282051 144 156 1984.1200000000 166.4117629003 5 100 235.2000000000 False False 322 224 135 171 324 536 1997.5000000000 78 536 87 64 1995.6600000000 1998.8600000000 3.2000000000 341 5800 1.0000000000 1 1 1997.5000000000 124.0781250000 64 100 124.0781250000 False False 73 100 195 108 123 133 160 176 66 121 280 152 79 95 90 242 111 55 174 81 134 147 118 155 126 71 164 63 98 111 87 99 209 113 79 195 80 150 145 151 181 75 107 72 114 133 189 208 83 105 100 133 99 88 89 66 104 96 151 137 138 65 164 135 537 2022.0400000000 78 537 13 10 2021.1400000000 2022.9900000000 1.8500000000 350 5799 1.0000000000 1 1 2022.0400000000 74.0000000000 10 67 74.0000000000 False False 86 57 60 85 72 71 76 79 78 76 538 2045.7100000000 78 538 35 26 2044.4800000000 2047.2600000000 2.7800000000 359 5801 1.0000000000 1 1 2045.7100000000 73.9615384615 26 60 73.9615384615 False False 60 95 67 66 94 66 82 67 75 82 68 66 56 110 79 66 80 70 91 68 69 92 67 61 60 66 539 2079.1600000000 78 539 92 88 2077.2500000000 2080.9500000000 3.7000000000 374 3462 55.0000000000 1 1 2079.1600000000 692.2272727272 88 100 692.2272727272 False False 436 352 1137 494 1595 1831 498 757 1772 1324 602 719 384 372 1771 169 470 735 837 627 597 262 751 605 754 1321 879 347 177 947 1414 507 925 89 473 867 264 593 430 1353 381 574 158 821 1157 505 301 613 1783 392 962 719 892 355 541 125 432 503 596 159 1108 330 373 185 1711 528 1821 1521 242 480 428 195 95 533 544 438 738 1527 770 195 404 649 255 434 149 1014 1747 96 540 2091.6000000000 78 540 7 5 2091.2500000000 2092.6800000000 1.4300000000 378 3598 1.8333333333 6 6 2091.6200000000 100.0000000000 5 80 122.8000000000 False False 169 52 108 83 202 541 2098.5300000000 78 541 8 8 2098.1300000000 2098.7000000000 0.5700000000 380 3656 27.0000000000 1 1 2098.5300000000 182.2500000000 8 100 182.2500000000 False False 53 272 242 167 50 216 405 53 542 2135.9900000000 78 542 19 18 2134.8100000000 2137.3700000000 2.5600000000 394 4437 3.0000000000 1 1 2135.9900000000 82.5555555555 18 83 82.5555555555 False False 65 67 61 134 77 76 69 98 70 56 67 78 69 76 78 96 182 67 543 2142.3600000000 78 543 76 71 2141.4800000000 2145.1800000000 3.7000000000 395 4320 58.0000000000 1 2 2142.3600000000 273.6723029117 71 100 782.6760563380 False False 217 1152 211 1794 158 405 941 604 350 1830 341 174 375 1537 1796 645 251 1477 94 550 605 1812 593 1200 214 304 1801 1820 1662 128 322 1216 1697 1483 1789 58 1842 706 374 116 958 305 1487 561 558 740 1525 723 1477 1607 1710 205 165 1458 430 312 311 454 1281 214 66 106 437 248 101 1346 485 118 295 723 520 544 2200.2900000000 78 544 105 94 2198.9300000000 2200.9600000000 2.0300000000 411 5766 1.0000000000 1 1 2200.2900000000 175.8829787234 94 100 175.8829787234 False False 181 174 79 137 88 324 215 250 289 214 141 302 118 217 140 201 263 199 299 260 243 131 246 211 201 148 158 197 102 81 214 98 109 163 73 213 136 119 171 151 272 307 150 179 199 283 137 107 191 198 152 64 126 204 218 298 216 140 137 68 153 186 185 172 103 216 203 63 115 260 275 182 72 145 177 140 143 209 91 138 104 213 188 283 247 141 171 166 102 106 122 341 149 70 545 2244.7600000000 78 545 82 79 2241.8700000000 2245.7100000000 3.8400000000 427 3953 0.8695652173 42 92 2244.8500000000 3182.7001590918 79 100 763.2531645569 False False 416 692 576 2390 338 883 57 1012 1186 83 511 2042 664 364 730 99 1391 2058 849 556 1600 258 1197 623 1225 81 763 1090 290 368 1039 1798 959 323 521 534 1812 581 919 187 1079 867 546 186 922 446 1899 854 704 832 746 449 1900 1666 2795 53 320 234 541 689 599 426 724 607 636 229 186 297 699 84 489 1276 607 325 422 106 955 777 60 546 2289.5700000000 78 546 134 62 2284.7400000000 2293.4900000000 8.7500000000 438 4165 79.0000000000 1 1 2289.5700000000 1663.7258064516 62 100 1663.7258064516 False False 2024 1276 1678 1768 93 2471 2295 2742 1525 1360 2099 1874 2569 1433 865 2031 1650 2866 2818 1021 418 2650 1800 2278 1259 1495 1289 2033 1752 2419 546 2669 2363 2752 902 1264 1486 2812 2497 2447 1688 651 1450 1410 1952 340 1524 2530 1382 951 485 930 806 2358 84 973 1246 2775 1235 2364 429 1999 547 2301.7200000000 78 547 12 10 2300.9600000000 2302.2400000000 1.2800000000 440 4648 23.0000000000 1 1 2301.7200000000 138.1000000000 10 100 138.1000000000 False False 98 204 74 59 162 242 90 133 61 258 548 2359.7600000000 78 548 16 13 2358.7100000000 2360.9100000000 2.2000000000 463 4759 1.5000000000 1 2 2359.6000000000 108.3832028291 13 50 71.0769230769 False False 50 58 90 56 60 63 103 90 70 106 53 63 62 549 2369.0600000000 78 549 7 5 2368.7100000000 2369.9200000000 1.2100000000 466 5765 1.0000000000 1 1 2369.0600000000 113.6000000000 5 100 113.6000000000 False False 121 93 79 87 188 550 2409.0800000000 78 550 5 5 2408.9800000000 2409.4300000000 0.4500000000 481 4527 17.0000000000 2 2 2408.9700000000 100.0000000000 5 100 242.4000000000 False False 279 242 185 137 369 551 2621.3700000000 78 551 111 88 2619.2400000000 2625.4900000000 6.2500000000 531 5007 1.0000000000 4 4 2621.2600000000 100.0000000000 88 100 1159.2386363636 False False 1339 1236 687 1412 1394 1611 1547 1478 1557 261 1491 1575 1570 1424 1485 873 955 1149 1222 1558 1372 722 1546 1665 1632 132 1078 792 1438 1047 155 674 1463 367 1464 1406 827 1571 790 1430 1340 1483 466 1262 1429 1709 871 1626 1515 844 1012 1336 1633 1329 1418 553 1482 1252 1336 651 649 615 994 1594 1513 1584 1592 1448 779 1111 901 660 261 1049 177 1495 1428 333 1481 1513 1168 1473 800 1562 387 1419 1596 489 552 2716.3600000000 78 552 7 5 2715.6000000000 2717.0700000000 1.4700000000 561 5772 1.0000000000 1 1 2716.3600000000 111.6000000000 5 80 111.6000000000 False False 67 87 82 89 233 553 2722.2400000000 78 553 5 5 2721.8900000000 2722.9800000000 1.0900000000 562 4828 0.5172413793 80 87 2722.0400000000 137.1511187325 5 100 151.2000000000 False False 154 113 89 134 266 554 2800.2300000000 78 554 56 45 2798.8500000000 2801.3700000000 2.5200000000 578 5771 1.0000000000 1 1 2800.2300000000 94.8222222222 45 83 94.8222222222 False False 99 72 147 168 113 114 82 126 123 118 85 66 105 115 104 81 64 97 68 147 123 67 55 81 102 55 79 89 75 130 63 72 53 71 123 82 90 65 74 87 78 110 125 79 145 555 2832.9800000000 78 555 5 5 2832.5500000000 2833.7100000000 1.1600000000 585 5160 49.0000000000 1 2 2833.0400000000 108.6867103515 5 100 211.4000000000 False False 194 132 163 120 448 556 3200.1900000000 78 556 10 9 3199.4800000000 3200.9000000000 1.4200000000 663 5769 1.0000000000 1 2 3200.0100000000 119.8439488439 9 33 89.0000000000 False False 71 183 83 63 79 70 95 82 75 557 3600.1900000000 78 557 9 9 3599.0900000000 3600.5800000000 1.4900000000 769 5770 1.0000000000 1 1 3600.1900000000 86.5555555555 9 33 86.5555555555 False False 71 99 60 88 74 80 120 101 86 558 1109.9200000000 79 558 19148 94 980.3700000000 1263.6500000000 283.2800000000 31 5767 1.0000000000 1 1 1109.9200000000 3147.9468085106 94 100 3147.9468085106 False False 2546 2683 1684 3845 1076 2868 1515 2550 3172 17662 3169 3556 1360 2681 1194 2238 1406 3963 2228 4295 1751 1795 1623 3652 3363 795 17400 3440 1291 1228 1192 18643 2792 3606 1240 1331 3415 2360 2607 1824 3739 2248 3876 1367 3773 3624 3890 875 2512 2135 1161 763 3663 3343 2231 2106 2790 2016 1565 794 3415 2130 4721 1409 1153 1364 1672 624 920 1157 4570 931 1403 2086 1579 3053 1922 1637 805 2576 14013 3387 1450 28166 3306 617 1892 1895 2931 3284 1340 2452 1109 1428 559 1346.7800000000 79 559 7975 94 1264.5100000000 1474.8400000000 210.3300000000 110 5768 1.0000000000 1 1 1346.7800000000 666.9680851063 94 100 666.9680851063 False False 222 381 2772 1231 1221 2496 231 439 4738 1472 364 701 174 274 1718 272 923 935 348 281 615 188 250 432 1845 138 1023 401 558 188 1162 1037 214 1006 191 798 932 216 250 395 1493 402 842 180 1063 455 333 171 213 337 1083 175 801 461 256 288 609 172 173 128 902 666 949 236 1644 228 460 142 268 1447 384 1336 156 2384 443 321 198 170 224 300 865 224 220 1245 235 135 506 246 321 293 264 218 2194 204 560 1485.8100000000 79 560 511 94 1475.6000000000 1497.1900000000 21.5900000000 159 5777 1.0000000000 1 1 1485.8100000000 953.1595744680 94 100 953.1595744680 False False 2056 1480 1057 694 309 1887 121 1461 1503 499 836 328 271 2448 259 1399 1134 295 835 2339 1268 2053 898 841 465 86 264 842 1252 119 1062 330 1513 702 985 1413 991 1857 1518 1002 417 1230 302 1370 607 938 501 86 2058 1105 262 80 357 1257 877 701 1376 816 859 121 408 1262 586 1137 814 1299 1246 106 104 331 2378 376 84 1471 1175 1682 1491 1852 636 1826 378 2058 152 527 2096 133 1711 626 1814 784 1286 443 317 1016 561 1500.1000000000 79 561 94 94 1499.8300000000 1500.3900000000 0.5600000000 162 5433 0.9032258064 22 31 1500.0000000000 456.1684106537 94 100 1106.0957446808 False False 1158 1137 971 873 767 1706 1431 1590 1998 1285 946 1571 673 1810 856 1598 1674 1089 1592 1719 1371 944 1140 1312 1444 732 919 1299 906 612 1336 815 916 1121 668 942 972 967 1320 887 1337 1446 823 1086 1030 1280 744 656 1196 982 809 475 893 1241 1265 1163 1329 982 887 465 824 1346 1108 1141 854 1272 1204 535 796 1308 2091 1049 631 1193 903 1013 1051 1306 682 1030 1203 1222 1148 1564 1558 736 1408 858 943 744 789 1371 1084 852 562 1515.2600000000 79 562 501 94 1502.7300000000 1526.7200000000 23.9900000000 166 664 2.0000000000 1 1 1515.2600000000 280.9468085106 94 100 280.9468085106 False False 300 685 412 219 267 260 179 298 220 935 336 241 120 363 171 236 240 245 293 339 252 194 243 199 436 76 879 440 402 93 118 362 223 430 190 351 421 283 306 295 395 299 374 218 481 308 329 98 318 282 140 104 214 468 242 258 287 200 180 68 191 270 221 214 112 200 368 76 131 243 360 238 87 202 290 296 196 268 207 289 465 250 121 429 305 134 493 310 261 456 176 381 186 168 563 1601.4700000000 79 563 2931 94 1527.8700000000 1704.8600000000 176.9900000000 206 5776 1.0000000000 1 1 1601.4700000000 2028.0851063829 94 100 2028.0851063829 False False 4736 617 260 503 257 493 1209 1037 513 1515 6512 343 7119 3978 271 972 660 312 9004 8063 705 2961 379 777 1836 158 1045 8665 446 490 224 1056 332 680 910 542 1486 3638 479 506 1313 601 1370 1699 1160 10057 5397 94 2231 389 262 107 758 9982 7023 6774 712 391 862 98 848 907 752 845 203 234 711 105 841 394 10365 280 82 331 407 590 203 2587 530 629 943 7920 528 1681 516 532 755 6641 4472 3734 1897 10522 310 1376 564 1710.7600000000 79 564 194 93 1705.9500000000 1713.1800000000 7.2300000000 251 5775 1.0000000000 1 1 1710.7600000000 221.2365591397 93 100 221.2365591397 False False 237 254 128 212 184 341 288 302 282 307 215 316 174 290 165 195 221 250 400 332 153 257 334 200 189 160 210 246 180 178 244 121 96 282 93 202 215 205 219 114 361 280 206 262 275 307 124 106 184 431 107 84 155 341 155 396 239 311 195 420 162 207 191 185 357 236 87 177 222 343 174 159 182 168 111 197 243 144 224 213 208 283 256 333 136 115 257 122 220 110 368 116 139 565 1733.6800000000 79 565 416 92 1714.3200000000 1752.3300000000 38.0100000000 259 5774 1.0000000000 1 1 1733.6800000000 550.2065217391 92 100 550.2065217391 False False 76 76 70 80 62 75 75 118 106 15128 79 83 104 82 67 105 87 100 75 83 86 69 95 88 82 78 7020 117 80 81 68 5581 86 70 82 82 75 96 93 92 90 59 77 100 199 77 95 69 76 74 78 66 74 135 75 90 115 90 77 65 73 79 75 85 97 67 69 85 90 92 82 73 85 79 50 65 88 91 4304 74 85 11265 82 78 54 86 82 81 79 138 88 65 566 1768.9600000000 79 566 370 89 1753.1100000000 1788.8500000000 35.7400000000 273 5773 1.0000000000 1 1 1768.9600000000 98.2471910112 89 100 98.2471910112 False False 105 88 76 86 96 191 109 110 256 99 95 61 121 76 135 73 78 83 77 65 75 87 99 90 86 208 109 85 120 104 51 80 65 72 77 89 76 65 79 85 84 63 182 94 92 95 57 87 66 64 86 84 128 84 86 61 78 106 74 88 105 80 158 84 105 78 85 78 64 76 90 69 64 65 72 334 80 192 309 83 121 84 87 74 79 85 96 79 127 567 1791.2900000000 79 567 149 78 1789.6700000000 1795.2300000000 5.5600000000 280 2180 42.0000000000 1 1 1791.2900000000 5926.3717948718 78 100 5926.3717948718 False False 81 84 183 77 124 272 78 115 201 118529 180 125 60 88 136 89 132 74 79 54 124 76 93 92 78329 55 115 73 88 73366 82 102 172 80 102 101 186 82 130 119 140 84 119 66 66 73 69 122 86 111 81 83 91 73 80 207 90 127 63 165 112 256 72 104 101 107 77 69935 77 96 114195 193 150 55 59 110 151 83 568 1800.0000000000 79 568 94 94 1799.7000000000 1800.2200000000 0.5200000000 283 5785 4.3333333333 3 3 1800.0000000000 100.0000000000 94 100 978.3829787234 False False 845 869 663 640 608 1240 1365 1221 1346 1858 975 1328 991 1199 761 1108 1068 861 1727 1282 1039 677 1079 1055 1201 932 1370 1409 646 606 980 1048 641 893 454 854 854 710 975 617 1499 1107 813 877 985 1576 968 826 906 825 787 584 741 1308 1318 1593 940 877 668 698 662 957 810 930 562 902 949 639 893 1212 1458 937 799 813 741 701 826 998 580 811 1398 959 1190 2376 1187 799 801 1011 679 773 569 1588 899 668 569 1804.7400000000 79 569 91 88 1803.5500000000 1806.5100000000 2.9600000000 284 2057 25.0000000000 1 1 1804.7400000000 1849.5000000000 88 100 1849.5000000000 False False 3235 3810 1583 2640 795 2738 407 1456 2275 383 660 2989 379 1933 614 2492 3858 3292 617 3558 3692 1836 1702 766 1370 183 470 3133 591 1684 154 3139 1703 2227 3385 1745 2656 1311 3182 1352 3604 724 1192 1540 901 468 1837 1459 712 67 3238 1088 430 544 3997 1118 1935 3498 3801 3131 2010 814 1655 3422 315 790 3746 647 2837 3603 2700 2141 1608 1305 3288 3528 646 412 3470 190 4105 450 2892 489 1292 334 587 2201 570 1838.9800000000 79 570 668 94 1811.7300000000 1857.6200000000 45.8900000000 295 5778 1.0000000000 1 1 1838.9800000000 2310.0425531914 94 100 2310.0425531914 False False 2223 1614 1587 2920 3279 2821 3717 3007 3052 5174 2461 3007 2515 2494 3320 308 3699 2518 3532 3813 3874 1923 2526 2852 2851 69 1705 3449 3458 3622 1204 1644 2032 2520 179 3938 2107 1334 2635 1504 3078 2001 2371 1106 2514 3732 3106 74 2205 2677 2733 85 3007 3168 3133 3281 2029 2340 242 68 2960 3901 2518 243 752 968 2038 76 3676 2551 3742 2690 79 1832 1604 2337 1631 1714 112 1981 510 2306 3520 3142 2640 3894 3382 2657 2319 2907 1236 3185 2434 170 571 1868.2900000000 79 571 330 90 1858.5200000000 1879.5400000000 21.0200000000 305 2321 47.0000000000 1 1 1868.2900000000 256.9666666666 90 100 256.9666666666 False False 195 105 97 149 95 143 198 113 105 1459 97 117 240 104 89 77 107 86 610 390 71 90 142 108 342 82 1197 277 80 54 84 679 80 1088 97 81 918 156 116 90 1210 81 814 844 179 79 77 64 166 75 57 70 196 710 478 95 98 101 65 89 80 70 73 69 145 86 638 78 55 103 87 74 98 107 74 151 1078 299 155 1517 79 110 73 592 196 126 66 640 110 142 572 1886.6500000000 79 572 188 77 1880.5600000000 1895.8400000000 15.2800000000 311 3071 18.0000000000 1 1 1886.6500000000 150.1298701298 77 100 150.1298701298 False False 330 75 58 75 113 71 114 151 162 93 98 307 68 104 71 665 451 69 101 115 115 205 67 95 88 72 97 106 59 95 58 241 105 106 94 78 175 144 126 64 115 62 65 74 102 558 684 90 94 86 63 78 60 61 87 65 87 629 80 66 62 84 72 59 113 96 411 132 97 122 79 401 272 75 604 100 94 573 1900.0000000000 79 573 94 94 1899.7800000000 1900.3200000000 0.5400000000 314 5485 0.9500000000 24 40 1900.0000000000 491.8214480325 94 100 1583.5638297872 False False 1756 1413 1039 1227 925 2184 2078 2256 2255 2150 1299 2328 1372 2326 1276 1895 2186 1522 2665 2641 1737 1125 1997 1668 2084 1131 1692 2148 1185 1027 1703 1234 1144 1801 827 1462 1335 1331 1604 1107 2162 2172 1301 1401 1838 2060 1301 930 1539 1419 1173 689 1333 1920 1975 2417 1621 1396 1300 744 1176 1763 1511 1705 1103 1731 1528 774 1368 1897 2464 1530 944 1435 1175 1336 1465 1575 847 1362 1732 1687 1879 2614 2088 1234 1622 1811 1246 1187 887 2591 1539 1223 574 1917.0300000000 79 574 193 81 1905.2800000000 1929.9200000000 24.6400000000 316 2678 0.5294117647 17 17 1918.0500000000 745.8709763652 81 100 105.1234567901 False False 80 73 84 86 75 84 820 67 95 74 96 69 79 98 97 106 91 74 60 70 62 86 669 87 76 70 85 329 71 79 69 80 90 83 71 71 61 50 136 68 68 85 69 79 72 88 78 74 157 61 65 71 83 81 71 72 74 92 64 66 62 88 70 63 70 64 83 72 66 228 101 504 97 59 86 84 90 67 66 89 65 575 1937.5800000000 79 575 193 86 1931.0400000000 1940.9400000000 9.9000000000 326 2827 2.0000000000 1 1 1937.5800000000 575.2325581395 86 100 575.2325581395 False False 198 177 185 803 457 372 638 928 298 228 600 773 477 333 599 82 501 782 1325 423 677 193 730 843 1402 194 1596 152 313 145 188 1867 73 171 1492 91 530 298 2841 141 1364 175 1742 849 380 288 1120 620 510 1923 1137 1245 235 850 62 365 599 1457 82 71 155 119 54 402 796 328 324 181 150 514 147 183 433 249 607 132 495 258 433 983 280 587 178 1451 781 60 576 1952.2400000000 79 576 252 84 1943.6700000000 1963.0500000000 19.3800000000 329 5828 1.0000000000 1 1 1952.2400000000 162.2500000000 84 100 162.2500000000 False False 105 139 114 263 113 179 95 183 673 344 371 83 89 83 101 141 283 151 89 199 79 156 107 81 72 546 68 131 58 168 439 120 96 75 136 83 67 233 88 67 91 82 85 329 247 82 74 174 340 98 125 113 62 126 242 174 74 96 202 94 160 85 102 167 263 113 113 83 151 69 64 491 78 73 902 109 92 180 100 66 239 56 192 103 577 1973.2700000000 79 577 129 65 1963.8500000000 1980.8100000000 16.9600000000 335 5829 1.0000000000 1 1 1973.2700000000 75.8000000000 65 100 75.8000000000 False False 72 89 54 100 68 64 69 78 66 98 96 68 83 77 96 77 77 77 69 61 69 63 70 87 71 92 73 73 72 89 75 114 66 140 65 79 54 76 94 90 94 87 80 50 75 74 75 76 56 63 94 77 53 57 65 61 92 56 71 64 73 52 78 87 66 578 1983.7400000000 79 578 12 11 1981.9000000000 1984.2800000000 2.3800000000 338 3769 35.0000000000 1 2 1983.8900000000 213.1544912849 11 100 242.4545454545 False False 625 91 410 281 50 82 63 84 57 328 596 579 1988.4600000000 79 579 64 47 1985.1900000000 1992.9300000000 7.7400000000 338 5830 1.0000000000 1 1 1988.4600000000 79.4680851063 47 83 79.4680851063 False False 63 76 72 51 74 61 92 90 64 78 110 109 61 84 68 208 96 105 66 56 67 77 71 108 167 66 64 59 76 62 69 65 98 130 100 66 63 64 54 82 68 64 50 73 67 58 63 580 2001.5100000000 79 580 282 89 1995.1700000000 2024.8600000000 29.6900000000 342 5831 1.0000000000 1 1 2001.5100000000 158.7865168539 89 100 158.7865168539 False False 61 94 164 561 185 122 89 280 251 140 173 445 239 124 107 97 159 398 147 129 256 125 225 224 141 65 98 204 178 73 106 101 183 181 156 163 129 106 275 110 266 77 74 240 140 69 100 201 173 82 291 224 106 112 124 115 85 250 278 382 72 84 79 83 72 175 179 290 71 57 191 84 88 136 103 126 89 136 145 148 238 214 124 87 59 103 181 204 61 581 2032.1000000000 79 581 85 52 2025.6800000000 2041.2400000000 15.5600000000 353 5832 1.0000000000 1 1 2032.1000000000 71.1153846153 52 100 71.1153846153 False False 60 69 87 67 69 74 90 81 83 67 66 72 80 70 60 66 87 76 74 59 87 64 87 81 80 65 71 64 71 84 64 67 76 67 70 75 74 64 76 59 63 71 61 77 68 81 66 62 70 71 55 50 582 2043.1100000000 79 582 5 5 2042.1200000000 2044.1000000000 1.9800000000 358 5833 1.0000000000 1 1 2043.1100000000 65.2000000000 5 20 65.2000000000 False False 71 69 57 66 63 583 2046.2600000000 79 583 180 93 2045.0700000000 2059.5300000000 14.4600000000 360 5834 1.0000000000 1 1 2046.2600000000 243.1397849462 93 100 243.1397849462 False False 339 250 127 171 143 437 305 319 323 612 234 374 112 377 260 324 265 232 346 357 181 164 328 183 273 321 356 84 214 135 339 202 110 227 136 303 185 195 276 131 425 358 122 272 217 373 247 167 280 221 140 103 157 321 191 404 275 135 226 228 166 215 223 177 240 213 69 143 263 328 278 185 195 165 118 258 298 77 232 280 134 228 508 377 191 280 205 118 155 87 768 199 127 584 2062.2200000000 79 584 18 16 2060.3200000000 2064.9400000000 4.6200000000 367 5835 1.0000000000 1 1 2062.2200000000 64.6250000000 16 50 64.6250000000 False False 50 51 104 61 55 58 72 76 60 57 54 64 81 59 68 64 585 2069.6200000000 79 585 46 32 2065.7000000000 2074.0100000000 8.3100000000 369 5836 1.0000000000 1 1 2069.6200000000 70.8437500000 32 67 70.8437500000 False False 115 55 78 69 77 64 58 56 54 92 72 72 74 79 74 102 72 65 82 69 77 74 56 69 70 74 60 55 71 58 64 60 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 586 2079.0900000000 79 586 92 89 2077.5500000000 2080.7200000000 3.1700000000 374 3443 0.7272727272 62 99 2079.0900000000 324.4907316021 89 100 1512.6966292134 False False 844 717 2462 1131 3618 4062 1171 1810 3972 3317 1233 1612 907 801 3679 397 1047 1625 1920 1305 1249 507 1676 1264 1516 3310 1958 700 393 1972 3385 1134 2101 157 1086 1898 606 1323 536 3116 814 1377 318 1832 2484 1032 77 663 1285 4120 876 1957 1614 1931 875 1201 253 885 1034 1322 327 2260 743 715 465 4108 1324 3704 3504 601 1085 904 466 149 1123 1254 975 1619 3211 1774 377 860 1499 587 1001 304 2168 3831 225 587 2090.4000000000 79 587 63 48 2083.8400000000 2094.2500000000 10.4100000000 378 3609 2.0000000000 1 1 2090.4000000000 78.3333333333 48 83 78.3333333333 False False 54 57 59 79 69 229 55 67 52 80 73 62 66 60 57 133 66 54 151 76 66 92 66 69 71 64 56 62 69 74 72 62 52 66 54 94 74 71 77 52 71 270 75 127 67 78 58 52 588 2096.1400000000 79 588 8 8 2095.2200000000 2097.2800000000 2.0600000000 379 5837 1.0000000000 1 1 2096.1400000000 60.8750000000 8 33 60.8750000000 False False 57 68 74 60 50 52 56 70 589 2099.5000000000 79 589 30 26 2098.0500000000 2102.3700000000 4.3200000000 380 3666 26.0000000000 1 1 2099.5000000000 127.0000000000 26 100 127.0000000000 False False 68 78 57 83 393 62 70 61 61 63 71 294 283 79 68 60 62 92 88 71 65 72 276 566 82 77 590 2105.1100000000 79 590 23 20 2103.3500000000 2108.2800000000 4.9300000000 382 5838 1.0000000000 1 1 2105.1100000000 64.6500000000 20 67 64.6500000000 False False 65 63 67 59 90 54 51 66 52 54 68 69 59 78 65 72 65 73 52 71 591 2110.4000000000 79 591 13 13 2109.1100000000 2111.4700000000 2.3600000000 383 5839 1.0000000000 1 1 2110.4000000000 68.8461538461 13 33 68.8461538461 False False 56 71 63 89 51 54 67 85 63 78 80 69 69 592 2112.7200000000 79 592 6 6 2112.6100000000 2112.9400000000 0.3300000000 384 5841 1.0000000000 1 1 2112.7200000000 65.8333333333 6 20 65.8333333333 False False 53 79 58 85 64 56 593 2115.9800000000 79 593 18 15 2114.7200000000 2117.6300000000 2.9100000000 384 5840 1.0000000000 1 1 2115.9800000000 67.5333333333 15 50 67.5333333333 False False 89 55 92 65 64 61 74 54 60 68 65 82 53 69 62 594 2120.7800000000 79 594 29 25 2118.5000000000 2124.2700000000 5.7700000000 386 5843 1.0000000000 1 1 2120.7800000000 67.7600000000 25 60 67.7600000000 False False 63 77 86 97 86 72 78 62 73 51 54 68 52 61 51 57 66 71 83 69 71 60 52 77 57 595 2127.9200000000 79 595 26 22 2125.3800000000 2130.8800000000 5.5000000000 390 5842 1.0000000000 1 1 2127.9200000000 73.4090909090 22 60 73.4090909090 False False 87 70 86 57 55 82 67 90 71 132 61 65 85 52 70 55 61 86 91 66 50 76 596 2136.1100000000 79 596 67 49 2132.4500000000 2138.1400000000 5.6900000000 394 5844 1.0000000000 1 1 2136.1100000000 95.2244897959 49 100 95.2244897959 False False 87 66 112 61 79 149 88 65 77 124 75 94 266 145 71 59 64 92 85 130 56 103 84 166 81 68 106 63 94 100 92 87 97 69 82 63 117 89 69 79 72 59 156 64 242 86 59 93 81 597 2142.3000000000 79 597 79 75 2140.6000000000 2144.0900000000 3.4900000000 395 4335 69.0000000000 1 2 2142.3600000000 351.6421090882 75 100 1361.3466666666 False False 328 2096 394 3422 331 722 1654 1199 632 3514 581 357 637 2758 3459 1172 504 2864 211 998 1102 3548 65 1050 2107 379 568 3570 3283 3133 231 574 2136 2769 2788 3338 101 3404 1219 653 188 1524 502 60 2769 1107 994 1295 2953 1259 2824 2866 3118 364 270 2745 776 551 538 819 2300 391 94 199 848 456 194 2336 723 239 548 123 1292 923 62 598 2148.2800000000 79 598 20 18 2146.1600000000 2150.6900000000 4.5300000000 397 5846 1.0000000000 1 1 2148.2800000000 67.0000000000 18 33 67.0000000000 False False 64 81 57 67 79 63 72 61 73 63 78 66 52 59 60 57 68 86 599 2152.3400000000 79 599 6 6 2151.4700000000 2153.2700000000 1.8000000000 399 5845 1.0000000000 1 1 2152.3400000000 69.6666666666 6 33 69.6666666666 False False 53 75 71 83 67 69 600 2159.1400000000 79 600 29 23 2156.6400000000 2162.0700000000 5.4300000000 400 5848 1.0000000000 1 1 2159.1400000000 74.0869565217 23 50 74.0869565217 False False 66 62 61 68 72 115 71 64 98 85 73 82 91 62 56 64 85 70 65 89 63 63 79 601 2171.2400000000 79 601 77 46 2162.8900000000 2177.4700000000 14.5800000000 401 5847 1.0000000000 1 1 2171.2400000000 75.5434782608 46 83 75.5434782608 False False 83 80 95 86 85 66 72 80 55 60 75 55 77 60 58 56 74 99 65 149 59 51 78 54 54 74 127 148 92 62 74 102 50 63 65 54 61 76 72 89 87 88 64 65 61 75 602 2181.6200000000 79 602 32 24 2179.0600000000 2185.2100000000 6.1500000000 402 5850 1.0000000000 1 1 2181.6200000000 68.0416666666 24 67 68.0416666666 False False 57 63 60 72 53 72 57 73 76 60 54 55 120 89 62 71 60 64 67 59 68 65 82 74 603 2190.6400000000 79 603 6 6 2190.3400000000 2190.9400000000 0.6000000000 409 5849 1.0000000000 1 1 2190.6400000000 69.5000000000 6 20 69.5000000000 False False 79 69 73 63 60 73 604 2192.1900000000 79 604 8 7 2191.7000000000 2193.0900000000 1.3900000000 409 5851 1.0000000000 1 1 2192.1900000000 90.0000000000 7 60 90.0000000000 False False 66 74 110 146 72 86 76 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 605 2200.0000000000 79 605 94 94 2199.5200000000 2200.4300000000 0.9100000000 411 5530 1.0000000000 26 47 2200.0000000000 490.2373175727 94 100 1280.6914893617 False False 1370 1379 716 1020 716 2072 1529 1696 2066 1600 968 2436 935 1903 1115 1506 1878 1416 2050 2015 1688 920 1672 1458 1464 1008 1244 1659 863 590 1808 941 852 1325 558 1287 1083 916 1181 941 2154 1989 995 1132 1373 1914 921 676 1149 1306 910 482 1036 1532 1627 2144 1462 1120 961 522 1032 1506 1168 1198 869 1469 1278 484 813 1628 2063 1413 682 1281 989 976 1194 1509 481 1152 1070 1311 1354 1989 1783 963 1461 1234 849 889 773 2349 1197 729 606 2211.2600000000 79 606 70 45 2207.5100000000 2215.2000000000 7.6900000000 417 5853 1.0000000000 1 1 2211.2600000000 82.1555555555 45 67 82.1555555555 False False 80 183 73 115 108 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2266.4600000000 72.8333333333 24 67 72.8333333333 False False 64 63 79 69 68 69 63 67 70 57 70 78 68 65 57 65 71 55 71 51 70 72 234 52 615 2274.1700000000 79 615 19 16 2272.4200000000 2277.8100000000 5.3900000000 435 5805 1.0000000000 1 1 2274.1700000000 65.8125000000 16 50 65.8125000000 False False 59 60 69 53 74 71 60 64 72 61 62 77 65 61 68 77 616 2289.5700000000 79 616 136 68 2284.3300000000 2293.3500000000 9.0200000000 438 4129 31.0000000000 1 4 2287.7600000000 286.2027700171 68 100 3184.8676470588 False False 3920 2555 3389 76 3424 137 5179 4648 5676 3061 2610 4205 6055 5364 2849 1646 4050 3327 5887 5903 2047 97 756 5571 3647 4700 2514 2817 2545 5008 3362 4890 1056 5535 4881 5573 55 1832 2523 2977 5946 5690 6397 3430 1276 2931 2920 3768 55 668 3062 56 5318 2854 1782 920 1759 1506 62 4813 91 1888 2396 5876 2475 4873 894 6518 617 2302.5300000000 79 617 73 46 2295.7200000000 2309.2700000000 13.5500000000 440 4658 7.0000000000 1 1 2302.5300000000 96.1739130434 46 100 96.1739130434 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1.0000000000 1 1 2571.5400000000 64.8000000000 5 33 64.8000000000 False False 72 54 69 62 67 663 2604.3400000000 79 663 50 38 2601.9900000000 2606.6700000000 4.6800000000 530 5901 1.0000000000 1 1 2604.3400000000 79.4210526315 38 80 79.4210526315 False False 197 98 64 68 57 96 103 112 77 68 77 68 115 66 59 56 72 58 79 72 98 92 83 69 86 59 86 74 58 72 61 62 74 102 72 60 97 51 664 2621.3200000000 79 664 106 88 2619.0200000000 2626.5300000000 7.5100000000 531 5046 1.2857142857 4 7 2621.1800000000 376.8589673061 88 100 2563.3977272727 False False 3024 2524 1586 2032 2999 3542 3717 3568 3341 539 3732 2620 3512 3142 3702 1780 2142 2630 3346 3607 3229 1620 3288 3751 3589 366 2614 1780 3179 2378 258 1399 3524 796 3100 3495 1896 3635 1697 2265 3027 3352 1111 2903 2256 3353 1951 3728 3142 2145 2882 3460 3128 2759 3153 1225 2837 2780 2274 1435 1308 1521 2101 3540 3470 3622 3882 3137 1763 2426 1974 1398 472 2334 343 3288 3687 761 3249 3130 2651 3268 1707 3677 921 3359 3659 1086 665 2641.1100000000 79 665 11 7 2638.9100000000 2642.0200000000 3.1100000000 538 5895 1.0000000000 1 1 2641.1100000000 66.8571428571 7 20 66.8571428571 False False 73 70 64 70 68 65 58 666 2645.6900000000 79 666 5 5 2645.2400000000 2645.9900000000 0.7500000000 540 5896 1.0000000000 1 1 2645.6900000000 66.0000000000 5 20 66.0000000000 False False 58 61 57 81 73 667 2649.1300000000 79 667 5 5 2648.1600000000 2649.2400000000 1.0800000000 541 5897 1.0000000000 1 1 2649.1300000000 59.0000000000 5 20 59.0000000000 False False 60 54 63 58 60 668 2663.8900000000 79 668 5 5 2663.1100000000 2664.1300000000 1.0200000000 545 5891 1.0000000000 1 1 2663.8900000000 63.2000000000 5 33 63.2000000000 False False 66 62 67 64 57 669 2668.6000000000 79 669 15 13 2666.7000000000 2669.8900000000 3.1900000000 546 5892 1.0000000000 1 1 2668.6000000000 77.2307692307 13 83 77.2307692307 False False 66 97 73 58 51 73 74 101 110 105 67 59 70 670 2685.3400000000 79 670 8 6 2683.7000000000 2686.5200000000 2.8200000000 551 5893 1.0000000000 1 1 2685.3400000000 68.8333333333 6 50 68.8333333333 False False 60 84 58 84 62 65 671 2690.0700000000 79 671 5 5 2689.2300000000 2690.9900000000 1.7600000000 552 5894 1.0000000000 1 1 2690.0700000000 61.2000000000 5 20 61.2000000000 False False 56 61 67 69 53 672 2716.2200000000 79 672 7 7 2715.5900000000 2716.9300000000 1.3400000000 561 4904 12.8888888888 9 9 2716.5000000000 101.0797011372 7 100 153.8571428571 False False 198 107 157 73 65 94 383 673 2722.1200000000 79 673 15 13 2721.2600000000 2722.8400000000 1.5800000000 562 4850 18.0000000000 1 1 2722.1200000000 169.2307692307 13 100 169.2307692307 False False 60 66 361 205 181 67 113 56 75 74 58 288 596 674 2732.7200000000 79 674 6 6 2732.0400000000 2732.9100000000 0.8700000000 565 5863 1.0000000000 1 1 2732.7200000000 55.8333333333 6 17 55.8333333333 False False 71 53 54 50 54 53 675 2789.1000000000 79 675 65 43 2785.8200000000 2792.2600000000 6.4400000000 576 5862 1.0000000000 1 1 2789.1000000000 108.0232558139 43 80 108.0232558139 False False 108 201 128 104 82 182 135 53 96 71 88 70 98 110 131 89 104 82 136 123 84 134 117 69 89 188 97 153 72 103 75 87 75 74 69 133 66 57 207 174 100 64 167 676 2800.0000000000 79 676 96 94 2799.4300000000 2800.6900000000 1.2600000000 578 5699 0.9534883720 32 43 2800.0000000000 207.9545475536 94 100 510.9574468085 False False 605 436 276 377 154 945 722 755 725 742 203 1020 371 750 503 685 698 514 754 878 698 410 692 617 468 528 383 705 200 231 867 362 309 417 222 590 341 278 451 368 989 904 443 480 540 859 361 305 460 363 350 233 485 763 597 980 540 391 490 272 408 644 325 559 253 563 426 265 463 615 697 552 285 443 364 352 458 448 196 391 392 531 558 800 876 466 490 425 302 289 279 965 583 312 677 2832.7800000000 79 677 6 6 2832.4600000000 2833.8700000000 1.4100000000 585 5172 132.0000000000 1 1 2832.7800000000 307.3333333333 6 100 307.3333333333 False False 360 58 180 256 163 827 678 2852.0000000000 79 678 8 7 2850.7700000000 2852.7900000000 2.0200000000 589 5861 1.0000000000 1 1 2852.0000000000 75.2857142857 7 50 75.2857142857 False False 50 81 83 103 90 58 62 679 3200.0000000000 79 679 111 89 3198.5200000000 3202.5800000000 4.0600000000 663 5643 6.0000000000 1 1 3200.0000000000 254.2696629213 89 100 254.2696629213 False False 425 141 96 101 66 647 321 219 236 546 71 601 178 235 347 315 244 208 245 500 338 284 479 339 142 390 104 374 508 205 167 111 117 376 85 76 147 159 595 570 138 248 181 609 246 94 177 86 148 148 248 401 294 638 176 112 264 206 269 369 94 207 175 156 264 215 171 298 275 108 217 193 154 201 133 108 97 307 173 395 551 262 156 109 90 130 615 298 118 680 3345.5200000000 79 680 10 9 3344.2300000000 3346.5300000000 2.3000000000 697 5133 0.4736842105 18 38 3345.5100000000 187.3460419135 9 80 123.5555555555 False False 58 179 69 106 109 94 100 93 304 681 3600.0000000000 79 681 90 73 3598.1300000000 3601.2900000000 3.1600000000 769 5860 1.0000000000 1 1 3600.0000000000 202.2328767123 73 100 202.2328767123 False False 368 51 791 148 100 103 700 373 160 92 281 145 53 104 64 283 188 223 361 334 481 305 315 90 145 58 231 79 142 593 334 74 88 62 762 165 65 77 127 149 252 213 702 92 66 144 121 239 391 82 82 66 75 166 51 78 135 76 98 89 94 57 72 263 89 266 440 178 63 66 65 358 270 682 984.5400000000 80 682 60 42 981.7600000000 990.1800000000 8.4200000000 1 5859 1.0000000000 1 1 984.5400000000 86.4047619047 42 67 86.4047619047 False False 61 68 133 69 75 80 138 52 145 105 63 110 97 67 87 116 71 63 60 84 75 53 83 72 91 69 75 73 89 84 73 101 68 59 84 92 91 195 123 60 103 72 683 995.1400000000 80 683 30 22 992.0400000000 997.6000000000 5.5600000000 5 5858 1.0000000000 1 1 995.1400000000 65.3181818181 22 50 65.3181818181 False False 53 55 61 51 65 50 62 68 74 66 64 51 60 52 92 116 93 59 55 59 68 63 684 1000.0000000000 80 684 132 85 998.3900000000 1001.4100000000 3.0200000000 6 5857 1.0000000000 1 1 1000.0000000000 125.6705882352 85 100 125.6705882352 False False 108 103 116 131 127 179 154 145 143 123 116 131 153 212 172 129 182 161 120 106 118 124 128 129 81 242 95 129 94 144 112 149 122 69 117 99 126 92 113 144 104 122 78 72 113 120 132 147 136 132 76 139 107 137 90 135 118 255 132 107 111 149 171 68 90 104 94 81 78 114 182 83 126 116 138 159 115 104 173 122 131 102 137 142 102 685 1005.3600000000 80 685 9 9 1004.6200000000 1005.8600000000 1.2400000000 7 5856 1.0000000000 1 1 1005.3600000000 82.6666666666 9 60 82.6666666666 False False 74 51 56 61 52 247 65 72 66 686 1013.9200000000 80 686 138 88 1011.5900000000 1015.0100000000 3.4200000000 10 5855 1.0000000000 1 1 1013.9200000000 99.1022727272 88 100 99.1022727272 False False 88 112 58 83 90 80 106 135 113 85 97 107 107 53 89 135 126 93 71 122 126 121 141 76 79 57 92 139 75 72 101 98 82 114 115 127 75 102 120 56 75 104 107 113 113 72 67 92 97 82 88 116 77 98 69 123 78 118 76 72 117 126 91 78 104 128 80 93 145 90 84 91 104 95 73 94 98 138 77 96 100 122 70 96 92 102 148 234 687 1020.5600000000 80 687 40 31 1018.4700000000 1022.6100000000 4.1400000000 10 5854 1.0000000000 1 1 1020.5600000000 71.5483870967 31 67 71.5483870967 False False 56 78 70 72 65 70 78 67 92 64 77 78 75 73 66 67 69 77 86 65 60 70 67 73 84 77 92 51 64 75 60 688 1025.1600000000 80 688 15 15 1024.0500000000 1026.5200000000 2.4700000000 12 5874 1.0000000000 1 1 1025.1600000000 63.0000000000 15 60 63.0000000000 False False 62 65 62 59 59 50 87 60 63 74 62 57 70 54 61 689 1031.3200000000 80 689 101 94 1030.7200000000 1031.8300000000 1.1100000000 15 6 0.3750000000 6 8 1031.1200000000 135.4684418388 94 100 288.0957446808 False False 285 327 390 213 300 434 402 383 460 242 204 325 256 322 247 270 301 339 346 410 348 272 307 358 308 137 198 384 345 252 329 137 231 402 209 428 421 300 229 267 427 346 322 255 266 216 134 87 242 395 217 132 182 408 406 312 262 301 318 81 266 336 301 281 261 217 379 104 303 343 423 264 135 297 253 226 257 233 222 254 152 337 470 140 338 290 265 427 323 170 176 463 275 273 690 1041.1700000000 80 690 5 5 1040.9500000000 1041.4200000000 0.4700000000 20 5872 1.0000000000 1 1 1041.1700000000 125.4000000000 5 40 125.4000000000 False False 354 57 70 62 84 691 1044.2500000000 80 691 12 7 1042.4200000000 1044.8300000000 2.4100000000 20 5873 1.0000000000 1 1 1044.2500000000 104.4285714285 7 100 104.4285714285 False False 68 96 190 135 79 106 57 692 1048.5300000000 80 692 98 69 1045.9300000000 1052.1900000000 6.2600000000 20 5870 1.0000000000 1 1 1048.5300000000 125.4492753623 69 100 125.4492753623 False False 98 71 130 72 101 162 63 299 175 80 172 91 72 231 87 159 188 151 120 64 156 171 88 96 60 126 174 122 83 93 256 168 57 200 137 85 100 104 120 131 166 182 85 109 66 143 93 98 87 83 137 127 65 115 166 130 187 86 76 61 94 107 309 128 145 58 111 235 94 693 1053.5300000000 80 693 7 5 1052.9500000000 1054.4000000000 1.4500000000 20 5871 1.0000000000 1 1 1053.5300000000 67.6000000000 5 33 67.6000000000 False False 56 68 66 67 81 694 1060.7800000000 80 694 8 8 1060.5900000000 1061.2100000000 0.6200000000 21 27 0.6956521739 30 46 1060.6400000000 1573.1761831809 8 100 2888.2500000000 False False 4338 52 4287 4501 66 3239 6556 67 695 1070.3800000000 80 695 6 6 1069.1900000000 1071.7600000000 2.5700000000 23 5869 1.0000000000 1 1 1070.3800000000 58.5000000000 6 33 58.5000000000 False False 52 67 60 59 59 54 696 1083.7000000000 80 696 5 5 1082.8800000000 1083.9100000000 1.0300000000 27 5867 1.0000000000 1 1 1083.7000000000 60.2000000000 5 33 60.2000000000 False False 60 53 64 61 63 697 1089.2300000000 80 697 115 80 1086.8800000000 1092.1400000000 5.2600000000 27 5868 1.0000000000 1 1 1089.2300000000 146.6750000000 80 100 146.6750000000 False False 80 130 64 82 80 124 96 156 166 225 170 215 91 138 118 229 120 256 275 205 185 131 171 90 140 139 162 140 102 151 250 183 87 113 73 336 193 69 244 308 73 116 119 65 90 190 181 218 72 119 80 57 108 75 125 95 89 154 75 140 132 172 80 149 108 168 189 113 125 85 182 265 345 89 202 89 202 66 321 124 698 1097.0000000000 80 698 21 15 1095.3700000000 1099.3700000000 4.0000000000 27 5866 1.0000000000 1 1 1097.0000000000 71.8000000000 15 60 71.8000000000 False False 61 58 68 56 76 85 72 74 70 82 66 82 58 80 89 699 1103.7900000000 80 699 5 5 1103.1300000000 1104.3000000000 1.1700000000 30 79 0.4000000000 5 5 1103.6700000000 100.0000000000 5 20 65.0000000000 False False 68 57 67 55 78 700 1131.2800000000 80 700 9 6 1129.9300000000 1131.7900000000 1.8600000000 36 5865 1.0000000000 1 1 1131.2800000000 74.1666666666 6 50 74.1666666666 False False 61 81 81 61 61 100 701 1140.7500000000 80 701 5 5 1140.3800000000 1141.5600000000 1.1800000000 38 106 1.0000000000 31 43 1140.7500000000 260.2619221327 5 100 1094.2000000000 False False 1300 905 1085 268 1913 702 1178.3700000000 80 702 38 34 1177.0900000000 1180.1000000000 3.0100000000 49 119 13.0000000000 1 1 1178.3700000000 515.0882352941 34 100 515.0882352941 False False 846 112 550 975 172 67 949 375 118 201 649 696 807 714 115 1099 975 903 843 682 75 887 740 425 311 109 810 1145 93 52 165 492 250 111 703 1199.7200000000 80 703 162 93 1196.4000000000 1200.6400000000 4.2400000000 53 5864 1.0000000000 1 1 1199.7200000000 174.7419354838 93 100 174.7419354838 False False 124 189 114 162 141 355 252 192 368 190 162 254 150 178 126 185 183 199 223 272 153 138 103 462 159 176 140 211 101 146 125 163 214 77 95 117 143 117 209 157 233 216 141 138 100 134 159 184 146 186 176 140 102 205 227 202 221 118 137 135 101 175 192 190 85 199 136 144 145 183 300 177 162 121 275 131 233 133 225 144 224 240 253 305 157 208 144 75 150 133 173 110 103 704 1216.7400000000 80 704 14 11 1216.0800000000 1217.3800000000 1.3000000000 57 5974 1.0000000000 1 1 1216.7400000000 189.0909090909 11 100 189.0909090909 False False 326 81 213 105 55 124 110 342 229 289 206 705 1236.8000000000 80 705 109 94 1235.7800000000 1237.8700000000 2.0900000000 67 173 1.0000000000 1 3 1236.7000000000 103.9941596713 94 100 151.1382978723 False False 145 181 100 88 107 244 189 198 216 202 179 187 122 180 147 205 213 134 227 194 160 130 200 184 229 159 119 206 96 104 171 132 87 145 115 143 162 76 187 109 187 211 132 134 131 222 108 144 138 129 120 85 125 138 153 219 170 104 143 87 133 182 155 182 90 164 101 76 140 162 238 161 135 148 116 155 124 159 145 106 137 124 115 224 216 132 179 130 85 106 129 218 159 129 706 1253.4900000000 80 706 45 38 1252.7000000000 1254.7300000000 2.0300000000 71 6010 1.0000000000 1 1 1253.4900000000 111.6578947368 38 100 111.6578947368 False False 123 85 82 141 194 79 70 139 138 69 75 92 106 106 179 108 78 98 102 91 182 214 89 108 132 169 93 105 59 58 128 134 64 72 91 132 116 142 707 1259.4000000000 80 707 40 37 1258.7300000000 1260.1200000000 1.3900000000 72 5976 0.2941176470 14 17 1259.3400000000 194.8287730232 37 100 83.4594594594 False False 65 65 61 61 226 70 70 58 74 71 75 64 110 80 60 183 70 61 84 78 76 65 73 64 62 58 73 69 71 58 63 122 74 116 226 78 54 708 1263.1100000000 80 708 87 70 1262.5100000000 1263.9200000000 1.4100000000 73 5403 2.0000000000 1 1 1263.1100000000 141.5428571428 70 100 141.5428571428 False False 202 89 110 130 87 114 104 196 73 129 189 92 68 81 173 327 129 99 118 276 119 299 83 241 139 60 80 117 145 150 68 188 110 85 127 125 240 308 201 114 191 274 160 146 88 170 67 104 69 60 81 76 71 345 80 88 72 117 121 96 163 257 200 113 122 214 258 84 170 66 709 1272.1400000000 80 709 42 32 1271.4900000000 1273.6800000000 2.1900000000 76 258 0.4117647058 2 17 1271.8800000000 687.3422818233 32 100 225.3437500000 False False 153 515 234 87 153 121 57 185 110 175 408 60 173 182 130 226 195 204 561 805 242 138 564 130 146 89 126 222 122 120 451 127 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 710 1292.8600000000 80 710 12 11 1292.3200000000 1293.3400000000 1.0200000000 84 6012 0.5000000000 10 18 1292.7900000000 345.6706583288 11 50 214.6363636363 False False 253 195 155 213 410 86 82 712 83 55 117 711 1296.2600000000 80 711 40 37 1295.6500000000 1296.9100000000 1.2600000000 85 311 0.3928571428 3 28 1296.2800000000 423.5534206532 37 100 677.6486486486 False False 1583 120 71 197 695 1588 300 1370 567 174 283 1272 1143 1322 997 161 1826 774 1149 1196 674 138 1051 1229 542 504 104 1163 1090 59 79 95 78 384 680 257 158 712 1302.0500000000 80 712 7 5 1301.3100000000 1303.0400000000 1.7300000000 89 5968 1.0000000000 1 1 1302.0500000000 91.6000000000 5 100 91.6000000000 False False 115 70 70 98 105 713 1323.7400000000 80 713 10 9 1323.0800000000 1324.7400000000 1.6600000000 97 5967 1.0000000000 1 1 1323.7400000000 65.8888888888 9 33 65.8888888888 False False 73 61 53 71 56 62 68 91 58 714 1335.6200000000 80 714 5 5 1335.4100000000 1335.9400000000 0.5300000000 103 429 21.0000000000 1 1 1335.6200000000 297.6000000000 5 100 297.6000000000 False False 448 292 256 200 292 715 1349.3700000000 80 715 18 18 1348.4900000000 1350.0000000000 1.5100000000 111 5969 1.0000000000 1 1 1349.3700000000 79.6111111111 18 83 79.6111111111 False False 65 63 102 68 79 85 77 78 74 134 82 64 76 66 59 107 92 62 716 1373.4300000000 80 716 89 71 1372.7100000000 1374.7500000000 2.0400000000 118 5971 1.0000000000 1 1 1373.4300000000 117.0140845070 71 100 117.0140845070 False False 117 106 146 78 99 169 151 143 124 114 136 116 90 228 123 78 105 174 120 68 136 145 66 178 87 114 85 70 98 68 186 147 104 88 88 259 117 113 84 75 64 126 134 152 106 113 82 91 62 128 109 122 103 108 202 94 111 85 100 63 63 69 135 83 157 269 175 76 149 90 94 717 1385.7700000000 80 717 20 16 1384.7100000000 1386.8500000000 2.1400000000 123 5970 1.0000000000 1 1 1385.7700000000 71.8750000000 16 67 71.8750000000 False False 70 71 63 64 86 74 66 96 78 58 79 57 92 62 56 78 718 1418.7600000000 80 718 38 35 1418.0400000000 1419.6200000000 1.5800000000 135 5973 1.0000000000 1 1 1418.7600000000 74.7428571428 35 83 74.7428571428 False False 60 58 70 68 104 103 74 69 63 69 98 66 76 59 76 86 50 65 76 63 200 63 58 58 157 64 74 67 69 57 51 63 60 57 65 719 1452.2800000000 80 719 5 5 1452.2300000000 1453.2100000000 0.9800000000 147 5972 1.0000000000 1 1 1452.2800000000 61.4000000000 5 20 61.4000000000 False False 56 68 56 67 60 720 1455.6000000000 80 720 53 48 1455.0900000000 1456.1700000000 1.0800000000 149 6016 1.0000000000 1 1 1455.6000000000 80.2291666666 48 100 80.2291666666 False False 105 76 88 94 68 143 59 114 61 61 54 111 99 62 77 65 80 99 83 53 56 82 57 58 109 76 119 104 83 72 82 89 106 71 60 72 93 58 77 58 66 95 57 86 65 75 74 99 721 1463.1200000000 80 721 40 35 1462.0100000000 1464.1800000000 2.1700000000 150 593 5.0000000000 1 1 1463.1200000000 196.7714285714 35 100 196.7714285714 False False 553 186 187 574 535 62 104 328 140 128 86 302 77 60 172 161 135 108 276 95 153 62 51 143 89 66 115 71 148 307 237 223 467 67 419 722 1477.4600000000 80 722 74 71 1476.3900000000 1478.4300000000 2.0400000000 156 762 8.0000000000 1 1 1477.4600000000 284.0000000000 71 100 284.0000000000 False False 559 309 298 115 619 305 509 94 168 702 52 264 255 129 722 334 530 192 157 73 169 291 250 363 148 141 425 178 526 275 217 75 309 342 102 216 76 517 235 375 167 142 275 148 155 72 286 95 228 181 260 263 733 66 447 252 433 417 460 88 467 579 69 663 375 104 459 124 272 89 179 723 1500.0000000000 80 723 96 94 1499.2800000000 1500.4900000000 1.2100000000 162 5434 1.3333333333 2 3 1500.0000000000 102.3957389103 94 100 216.4148936170 False False 255 210 177 199 140 362 273 295 402 205 187 298 157 356 155 272 339 211 271 360 296 183 226 275 234 156 214 231 186 120 294 126 190 240 129 196 219 189 286 180 253 284 131 204 223 192 153 141 230 193 164 56 170 201 234 168 262 184 173 87 206 239 227 214 195 229 254 94 183 222 404 226 136 247 166 230 197 274 150 201 220 213 222 281 290 164 270 201 196 156 164 254 215 206 724 1513.8000000000 80 724 5 5 1513.6300000000 1514.0000000000 0.3700000000 166 660 0.7551020408 5 49 1513.8300000000 1717.3340143047 5 100 4734.2000000000 False False 8773 8209 2458 1472 2759 725 1522.2600000000 80 725 100 81 1521.6400000000 1525.1000000000 3.4600000000 170 689 0.3333333333 6 6 1522.6800000000 286.4355555585 81 100 152.7654320987 False False 158 125 75 116 133 315 71 142 106 545 189 152 129 132 93 99 153 170 200 171 101 141 123 226 250 274 189 61 147 112 274 213 216 115 92 146 276 130 187 84 252 236 191 148 130 102 318 149 150 120 157 80 114 147 97 77 55 201 75 177 94 127 92 143 88 116 70 112 181 156 66 276 178 149 94 113 218 76 228 100 90 726 1528.6500000000 80 726 85 71 1527.6000000000 1529.7200000000 2.1200000000 171 6017 1.0000000000 1 1 1528.6500000000 149.3521126760 71 100 149.3521126760 False False 148 146 148 89 149 155 149 204 279 83 148 64 101 176 109 181 273 267 79 174 238 235 132 75 208 67 166 184 104 140 141 338 183 99 89 191 317 360 118 82 96 269 157 185 137 90 115 283 120 64 70 192 98 275 100 72 99 111 60 98 87 152 175 222 98 90 113 85 156 71 75 727 1544.3300000000 80 727 7 5 1543.6600000000 1544.7800000000 1.1200000000 179 6025 2.0000000000 1 1 1544.3300000000 115.6000000000 5 100 115.6000000000 False False 192 91 74 68 153 728 1571.0700000000 80 728 27 22 1570.3400000000 1572.1700000000 1.8300000000 191 1064 1.0000000000 2 11 1571.3600000000 461.3953798773 22 100 722.5000000000 False False 62 56 4424 66 87 86 64 2140 76 2332 125 51 72 74 61 112 82 92 63 57 1806 3907 729 1583.6400000000 80 729 31 25 1582.7700000000 1584.0400000000 1.2700000000 197 1049 11.0000000000 1 1 1583.6400000000 149.5600000000 25 100 149.5600000000 False False 163 143 142 65 94 229 57 182 154 81 141 268 144 163 251 153 111 168 142 245 127 151 94 134 137 730 1601.6800000000 80 730 42 37 1600.1800000000 1602.7100000000 2.5300000000 206 933 0.2500000000 12 24 1601.6000000000 662.4846270099 37 100 268.0270270270 False False 91 76 129 396 57 451 157 550 85 205 546 670 187 246 57 128 766 70 174 234 807 502 63 660 345 663 69 84 65 58 204 70 80 65 198 350 359 731 1608.2800000000 80 731 5 5 1607.5300000000 1608.3600000000 0.8300000000 208 928 2.0000000000 1 1 1608.2800000000 154.8000000000 5 100 154.8000000000 False False 157 267 123 78 149 732 1613.1300000000 80 732 36 25 1612.1700000000 1614.3200000000 2.1500000000 210 1003 1.3333333333 3 3 1613.2200000000 100.0000000000 25 100 163.8800000000 False False 129 138 189 234 177 157 139 89 55 132 82 127 265 152 167 177 212 211 222 212 161 185 103 175 207 733 1629.2700000000 80 733 45 41 1628.4400000000 1630.0500000000 1.6100000000 220 1259 0.8400000000 102 125 1629.1000000000 602.5164228824 41 100 713.1707317073 False False 818 207 165 1230 1310 709 165 1694 1542 486 143 1669 80 179 650 63 295 1901 955 413 58 1876 1377 1276 163 160 137 1896 129 422 146 120 1486 82 76 1185 774 695 294 1976 238 734 1645.3300000000 80 734 9 9 1645.1300000000 1645.7800000000 0.6500000000 228 1394 3.0000000000 1 1 1645.3300000000 434.5555555555 9 100 434.5555555555 False False 1452 409 424 95 101 108 325 937 60 735 1663.7000000000 80 735 7 5 1663.4800000000 1663.8800000000 0.4000000000 236 1139 3.0000000000 3 3 1663.7000000000 100.0000000000 5 100 241.8000000000 False False 335 177 166 234 297 736 1667.1800000000 80 736 50 45 1666.3900000000 1669.5200000000 3.1300000000 236 1190 14.0000000000 1 1 1667.1800000000 660.2888888888 45 100 660.2888888888 False False 112 111 50 160 1555 2345 149 101 934 167 233 262 1658 2486 68 476 121 1092 54 245 99 1085 866 68 705 2749 2611 106 109 2241 673 1883 114 229 167 153 74 228 84 95 613 1273 83 925 101 737 1710.9400000000 80 737 13 11 1710.3800000000 1711.9200000000 1.5400000000 251 5907 1.0000000000 1 1 1710.9400000000 62.0909090909 11 50 62.0909090909 False False 71 64 53 59 61 55 50 73 64 62 71 738 1722.5400000000 80 738 8 8 1722.0200000000 1723.3700000000 1.3500000000 256 1397 0.4000000000 23 75 1722.5800000000 611.0665973077 8 100 609.6250000000 False False 1614 756 568 51 56 57 509 1266 739 1734.4200000000 80 739 5 5 1733.3900000000 1734.4900000000 1.1000000000 259 1806 0.3157894736 19 19 1734.4200000000 100.0000000000 5 100 150.2000000000 False False 326 97 92 73 163 740 1747.9500000000 80 740 19 17 1747.2400000000 1748.5100000000 1.2700000000 265 1734 0.2592592592 19 27 1747.8300000000 196.4978209203 17 83 81.2352941176 False False 86 56 75 87 73 74 70 68 159 68 87 130 57 56 110 67 58 741 1750.2300000000 80 741 6 5 1749.6100000000 1750.2800000000 0.6700000000 265 5908 1.0000000000 1 1 1750.2300000000 186.8000000000 5 100 186.8000000000 False False 314 247 132 106 135 742 1776.6800000000 80 742 5 5 1776.4400000000 1776.9600000000 0.5200000000 276 1626 2.7500000000 1 4 1776.6100000000 151.9072415121 5 100 1258.4000000000 False False 1885 1020 711 1038 1638 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 743 1791.3600000000 80 743 5 5 1791.2300000000 1792.0100000000 0.7800000000 280 2179 0.6533333333 11 75 1791.4600000000 6513.3326162018 5 100 12465.4000000000 False False 16499 10663 9840 9317 16008 744 1800.0000000000 80 744 97 94 1799.6100000000 1800.4000000000 0.7900000000 283 5780 1.6666666666 3 3 1799.9000000000 100.0000000000 94 100 227.0319148936 False False 230 206 183 161 183 293 306 260 306 337 219 293 227 263 184 284 264 219 353 281 243 176 247 263 223 221 254 302 178 164 241 195 161 208 116 202 175 148 223 141 332 296 171 158 238 309 207 196 220 181 190 151 208 294 326 357 223 182 207 165 124 268 203 192 149 240 230 107 197 275 306 221 306 185 174 187 164 240 145 197 318 224 280 476 288 212 163 255 180 184 144 352 219 192 745 1804.6400000000 80 745 96 84 1803.1500000000 1806.6200000000 3.4700000000 284 2096 23.0000000000 1 1 1804.6400000000 508.9523809523 84 100 508.9523809523 False False 900 966 382 1154 183 789 75 306 584 121 116 888 108 478 77 549 1154 1005 111 1082 1035 486 428 190 343 104 851 89 385 794 458 465 1078 410 689 278 857 372 1062 199 267 401 250 64 460 337 134 845 310 118 111 1026 294 464 973 1040 973 407 182 367 944 57 132 1134 117 771 934 690 593 399 268 829 992 115 120 1067 995 103 849 95 237 60 95 532 746 1813.7400000000 80 746 132 82 1812.2900000000 1817.9300000000 5.6400000000 287 2001 3.0000000000 1 1 1813.7400000000 694.8292682926 82 100 694.8292682926 False False 613 378 352 1006 973 755 1142 809 781 133 630 997 654 643 1140 965 953 958 993 1084 499 594 656 629 112 852 909 999 255 88 513 754 1120 795 346 686 369 904 507 581 292 588 878 739 582 649 1036 1213 911 777 842 572 1013 1153 1067 705 151 221 470 1136 1066 935 861 439 389 609 333 413 509 84 608 1063 244 675 1084 974 629 645 625 288 759 622 747 1835.6300000000 80 747 5 5 1835.3200000000 1835.6900000000 0.3700000000 294 1829 0.7282608695 16 92 1835.6200000000 936.2685176024 5 100 1916.0000000000 False False 3816 1439 1289 426 2610 748 1840.8200000000 80 748 15 12 1839.6700000000 1841.8400000000 2.1700000000 296 2635 20.0000000000 1 1 1840.8200000000 1694.3333333333 12 100 1694.3333333333 False False 8563 56 74 61 2574 2495 54 83 101 80 876 5315 749 1848.3500000000 80 749 5 5 1847.7700000000 1848.4600000000 0.6900000000 301 5906 1.0000000000 1 1 1848.3500000000 398.0000000000 5 100 398.0000000000 False False 671 181 191 316 631 750 1851.3000000000 80 750 29 29 1850.4000000000 1851.9700000000 1.5700000000 301 2504 5.8333333333 2 6 1851.3300000000 834.5236380781 29 100 469.2413793103 False False 214 97 83 265 818 461 99 414 127 235 1302 1159 159 51 1266 944 1103 80 103 187 996 540 743 136 284 69 655 210 808 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 751 1860.5500000000 80 751 33 32 1859.5800000000 1861.1400000000 1.5600000000 304 2385 0.4844720496 95 161 1860.5200000000 839.3230205485 32 100 451.0312500000 False False 258 91 61 279 246 910 439 123 52 392 216 231 129 1400 1142 177 67 1388 879 1176 65 173 886 590 695 51 186 296 297 621 159 758 752 1866.2200000000 80 752 12 9 1865.6600000000 1867.2500000000 1.5900000000 305 2350 92.0000000000 1 1 1866.2200000000 231.3333333333 9 100 231.3333333333 False False 92 445 366 175 77 299 63 504 61 753 1874.0100000000 80 753 5 5 1873.7900000000 1874.1500000000 0.3600000000 308 3173 0.7380952380 40 42 1874.0400000000 108.4952113146 5 100 268.4000000000 False False 364 304 190 78 406 754 1877.0800000000 80 754 36 35 1876.1800000000 1877.7000000000 1.5200000000 308 3242 9.0000000000 4 4 1876.7800000000 100.0000000000 35 100 397.3142857142 False False 177 105 67 122 426 262 698 375 65 81 304 244 253 1263 1139 151 1360 942 746 94 121 171 793 282 62 74 791 78 332 291 440 633 227 677 60 755 1882.0500000000 80 755 11 10 1881.4500000000 1882.6600000000 1.2100000000 311 3065 2.6666666666 1 3 1882.0100000000 100.0000000000 10 83 122.7000000000 False False 61 170 116 137 139 185 86 102 88 143 756 1893.4300000000 80 756 13 11 1892.5200000000 1894.1400000000 1.6200000000 313 3294 0.3181818181 22 44 1893.5600000000 183.4610211769 11 67 115.8181818181 False False 160 77 91 95 89 75 287 62 218 64 56 757 1900.0000000000 80 757 95 94 1899.5700000000 1900.2800000000 0.7100000000 314 5493 18.0000000000 1 1 1900.0000000000 358.2234042553 94 100 358.2234042553 False False 415 316 251 311 239 446 477 419 525 497 257 533 326 492 307 386 491 378 563 532 390 279 448 397 455 266 409 439 287 222 408 304 286 367 193 328 248 310 351 251 443 461 308 320 354 504 284 217 353 271 277 161 290 482 438 535 376 316 308 199 298 425 322 356 238 360 380 207 315 419 548 367 227 368 274 280 314 382 247 319 391 404 434 542 478 294 374 381 300 262 260 570 360 281 758 1918.4100000000 80 758 5 5 1917.9200000000 1918.4400000000 0.5200000000 316 2732 1.0000000000 1 3 1918.4100000000 298.4364508013 5 100 429.6000000000 False False 579 618 302 136 513 759 1932.5000000000 80 759 34 30 1931.9500000000 1933.2400000000 1.2900000000 323 5966 1.0000000000 1 1 1932.5000000000 83.8666666666 30 83 83.8666666666 False False 83 147 73 58 78 83 81 80 93 90 60 81 111 66 89 113 65 94 86 76 114 97 50 96 69 77 65 99 57 85 760 1940.2300000000 80 760 62 56 1938.6000000000 1940.8700000000 2.2700000000 326 2881 4.0000000000 1 1 1940.2300000000 222.4285714285 56 100 222.4285714285 False False 258 94 148 230 75 132 274 244 151 72 138 76 242 381 88 62 301 238 413 129 481 96 524 76 422 224 831 338 474 357 332 61 316 120 106 527 280 317 195 166 356 58 90 195 138 91 85 114 83 108 58 208 62 246 366 209 761 1944.4500000000 80 761 10 7 1943.6100000000 1945.1400000000 1.5300000000 327 3004 0.2692307692 13 26 1946.5800000000 152.1542558232 7 100 163.5714285714 False False 76 254 193 138 69 125 290 762 1959.3600000000 80 762 5 5 1958.8900000000 1959.6100000000 0.7200000000 332 5914 0.2500000000 3 16 1959.8800000000 110.8185621683 5 80 195.0000000000 False False 64 431 154 129 197 763 1998.3000000000 80 763 7 5 1997.4200000000 1998.9500000000 1.5300000000 341 5964 1.0000000000 1 1 1998.3000000000 76.0000000000 5 60 76.0000000000 False False 70 60 65 92 93 764 2045.6300000000 80 764 17 17 2045.0300000000 2046.7600000000 1.7300000000 359 3432 5.0000000000 1 1 2045.6300000000 66.7647058823 17 50 66.7647058823 False False 59 77 70 107 72 54 65 69 63 75 60 66 54 57 59 53 75 765 2079.1600000000 80 765 87 84 2078.0300000000 2080.3200000000 2.2900000000 374 3507 6.0000000000 1 1 2079.1600000000 443.0357142857 84 100 443.0357142857 False False 218 164 778 288 1038 1313 296 479 1277 897 322 468 225 188 1197 92 277 417 548 357 372 126 461 324 475 871 480 172 92 544 962 296 554 308 557 145 293 114 776 210 385 68 514 694 283 149 363 1221 222 583 417 533 210 310 208 269 316 74 694 159 205 100 1234 321 1245 1079 104 258 213 86 306 305 215 434 966 506 93 207 403 135 256 72 615 1214 766 2098.3700000000 80 766 6 5 2098.0300000000 2099.0700000000 1.0400000000 380 3683 5.0000000000 1 1 2098.3700000000 83.6000000000 5 100 83.6000000000 False False 105 69 56 65 123 767 2136.7400000000 80 767 31 25 2135.0500000000 2137.8100000000 2.7600000000 394 5965 1.0000000000 1 1 2136.7400000000 78.0400000000 25 100 78.0400000000 False False 70 89 68 80 94 89 69 86 52 64 88 86 76 64 145 75 96 71 58 73 67 88 81 63 59 768 2142.4600000000 80 768 76 75 2141.5700000000 2145.7900000000 4.2200000000 395 4300 0.9328859060 97 149 2142.3100000000 1529.3624816432 75 100 1304.3866666666 False False 312 2077 368 3221 288 682 1549 1112 69 543 3583 560 260 565 2656 3408 1042 417 2822 119 885 973 3659 85 915 1997 333 490 3558 3289 3179 222 553 2101 3288 2752 3269 86 3414 1096 584 180 1496 425 2499 937 904 1177 2807 1080 2478 2744 3133 351 227 2617 718 461 505 774 2260 318 81 173 698 390 153 152 2261 716 218 460 67 1144 844 769 2181.2200000000 80 769 54 52 2180.6200000000 2181.9400000000 1.3200000000 402 4512 1.3333333333 3 3 2181.2500000000 100.0000000000 52 100 183.9230769230 False False 138 146 126 109 251 166 199 126 118 132 396 180 128 76 128 129 356 330 227 160 220 97 136 144 439 147 212 241 408 227 68 107 120 312 304 392 178 66 101 140 124 159 185 118 76 139 66 255 107 215 51 389 770 2200.0000000000 80 770 98 94 2199.4400000000 2201.0000000000 1.5600000000 411 5538 5.0000000000 1 1 2200.0000000000 376.2659574468 94 100 376.2659574468 False False 410 386 183 301 183 549 360 478 533 412 310 622 379 541 289 404 536 405 708 630 464 286 445 423 477 276 351 506 282 173 483 228 251 400 126 363 350 300 354 326 670 535 334 320 417 634 293 194 329 397 269 124 321 470 636 780 426 336 223 152 323 419 371 313 237 384 423 120 260 453 648 340 224 361 327 284 301 408 171 312 279 426 365 555 467 262 385 497 275 258 206 822 328 222 771 2244.5200000000 80 771 88 66 2241.2900000000 2245.6000000000 4.3100000000 427 6085 1.0000000000 1 1 2244.5200000000 122.8939393939 66 100 122.8939393939 False False 111 73 294 91 143 187 102 63 242 88 64 102 69 212 258 156 99 188 69 133 101 157 122 124 96 66 127 162 142 58 80 81 182 110 85 124 98 81 94 210 131 149 124 67 70 239 216 324 67 83 109 120 115 106 88 83 85 60 101 64 74 155 100 89 117 131 772 2286.1600000000 80 772 62 62 2284.7600000000 2288.6200000000 3.8600000000 438 4150 29.7500000000 1 4 2286.1800000000 15981.8849889849 62 100 56751.2419354839 False False 63216 41395 55795 56557 82573 76051 91556 50022 62 44690 69819 90144 86700 47545 26275 66412 53711 98449 94218 33007 12295 92862 60139 75819 40805 46598 41417 98361 54597 81571 16694 90335 97964 87467 28138 40231 49275 102036 96417 92683 56283 21353 48350 46575 65890 268 10245 49327 82949 45197 28504 15881 28299 24904 76697 30441 40239 97959 40464 77786 14090 82975 773 2291.2100000000 80 773 60 60 2290.6900000000 2293.3100000000 2.6200000000 438 4062 0.8023255813 5 86 2291.2600000000 31967.5940941516 60 100 9388.9333333333 False False 9563 4005 5389 5707 11104 7844 18765 4956 4034 6582 36767 14690 4379 2328 6902 5132 14347 18144 2925 1119 11321 5991 9318 6275 4436 4053 22626 5401 8899 1533 10681 21154 11723 2484 3631 4609 18572 31371 39447 5422 1959 4489 4706 6055 873 4791 16182 4388 2713 1284 2427 1994 12188 2726 3905 23597 5858 8875 1353 39344 774 2301.8700000000 80 774 12 10 2301.0000000000 2302.3700000000 1.3700000000 440 6083 1.0000000000 1 1 2301.8700000000 144.5000000000 10 100 144.5000000000 False False 63 111 173 93 121 225 65 180 159 255 775 2352.6200000000 80 775 62 57 2351.5800000000 2353.7500000000 2.1700000000 462 6084 1.0000000000 1 1 2352.6200000000 223.5964912280 57 100 223.5964912280 False False 160 137 205 198 259 316 219 159 147 259 505 348 206 93 227 152 295 370 150 364 159 186 195 142 148 482 200 244 90 296 371 200 129 146 74 377 411 472 132 84 148 146 165 181 284 279 77 144 151 126 191 128 109 412 160 237 500 776 2621.5200000000 80 776 103 88 2619.2200000000 2625.2100000000 5.9900000000 531 5081 5.6666666666 3 3 2621.5200000000 100.0000000000 88 100 1051.4545454545 False False 1172 1054 584 896 1129 1573 1535 1489 1285 143 1569 941 1426 1186 1501 662 781 1069 1334 1472 1245 577 1695 1526 1681 137 1251 666 1143 915 65 510 1458 254 1257 1480 712 1371 607 1085 1160 1531 391 1468 1374 1500 700 1494 1336 878 1268 1627 1613 1078 1274 401 1567 1071 843 511 456 541 860 1493 1624 1461 1550 1233 684 936 723 511 145 911 100 1268 1634 255 1286 1199 967 1475 639 1452 272 1508 1458 366 777 2716.7200000000 80 777 6 5 2716.4500000000 2717.2500000000 0.8000000000 561 4913 32.0000000000 1 1 2716.7200000000 152.2000000000 5 100 152.2000000000 False False 161 118 127 65 290 778 2800.0000000000 80 778 95 92 2798.7100000000 2801.2000000000 2.4900000000 578 5707 6.0000000000 1 1 2800.0000000000 185.8369565217 92 100 185.8369565217 False False 221 179 115 114 312 303 272 269 278 97 338 133 257 183 268 245 194 288 326 256 133 233 192 150 178 155 271 92 84 281 119 117 144 220 127 94 139 105 330 304 176 204 199 348 135 116 147 156 86 98 171 288 208 336 173 147 191 107 139 193 129 180 97 184 156 72 163 225 269 212 98 175 151 116 170 155 68 141 161 184 215 281 297 180 177 147 127 122 97 328 180 106 779 2833.3200000000 80 779 5 5 2832.3800000000 2833.7000000000 1.3200000000 585 5158 0.8395061728 148 162 2833.0900000000 170.0100927894 5 100 261.2000000000 False False 257 169 174 128 578 780 3199.9200000000 80 780 78 72 3198.6800000000 3201.4800000000 2.8000000000 663 5642 0.1304347826 3 23 3200.0000000000 316.9308450760 72 100 126.7777777777 False False 173 58 278 108 102 141 233 211 86 97 141 128 104 97 116 224 176 134 211 164 66 163 60 170 203 70 90 76 278 70 67 242 205 51 103 92 234 119 74 64 78 111 181 153 268 73 54 121 87 122 144 76 63 67 86 77 135 101 96 68 66 78 57 144 64 171 238 137 110 75 229 119 781 3600.1900000000 80 781 46 41 3599.1600000000 3601.1600000000 2.0000000000 769 5663 0.1351351351 8 37 3600.0000000000 415.7741814821 41 67 143.4390243902 False False 177 334 67 304 177 88 60 154 76 60 126 126 80 183 157 246 172 195 88 101 72 259 192 342 79 75 113 95 323 56 73 182 72 74 76 134 145 197 75 163 113 782 987.2600000000 81 782 209 94 981.3200000000 989.5800000000 8.2600000000 1 6086 1.0000000000 1 1 987.2600000000 493.2446808510 94 100 493.2446808510 False False 1110 384 917 183 726 693 259 176 1140 245 887 139 1330 671 538 427 360 183 869 1349 260 613 217 236 337 226 249 1250 304 147 309 211 217 165 183 256 425 927 289 261 244 288 93 573 238 955 701 172 737 267 1072 227 295 1093 1074 1004 184 242 247 188 141 449 335 149 851 174 183 228 298 844 1337 739 412 720 283 275 385 900 180 245 193 135 242 207 268 226 182 1124 1000 751 673 1651 887 136 783 994.5400000000 81 783 95 92 993.9900000000 995.2600000000 1.2700000000 5 6087 1.0000000000 1 1 994.5400000000 222.6521739130 92 100 222.6521739130 False False 234 222 124 169 410 154 146 145 521 66 208 248 149 252 211 154 233 160 251 275 291 241 393 142 439 114 275 147 220 231 510 263 191 306 207 96 142 154 296 342 256 142 184 165 358 274 162 250 217 161 346 231 232 238 317 155 112 197 363 253 378 76 109 66 116 223 440 250 151 169 156 253 113 180 126 261 211 130 98 322 270 278 290 154 146 226 205 157 217 245 330 193 784 1000.0900000000 81 784 94 94 999.6300000000 1000.4100000000 0.7800000000 6 6077 1.0000000000 1 1 1000.0900000000 276.0425531914 94 100 276.0425531914 False False 212 303 225 277 268 337 457 365 335 271 248 271 264 362 249 471 362 294 404 288 231 203 248 315 352 272 168 322 250 276 247 240 217 266 241 226 276 150 356 252 288 340 144 178 243 310 231 305 313 278 191 271 229 292 282 286 349 156 236 261 201 374 236 376 215 340 311 258 217 334 444 175 306 250 207 213 186 310 209 261 250 275 306 468 291 203 405 281 178 268 259 288 289 210 785 1014.4800000000 81 785 86 62 1013.0600000000 1015.5500000000 2.4900000000 10 6076 1.0000000000 1 1 1014.4800000000 88.1935483870 62 100 88.1935483870 False False 75 88 71 85 71 93 99 57 81 66 60 71 101 238 63 100 70 76 111 86 89 70 146 66 63 99 87 92 83 57 127 117 94 54 107 69 95 71 81 93 66 81 53 71 91 87 132 78 131 95 61 110 92 79 64 92 132 61 99 65 80 126 786 1026.2100000000 81 786 37 34 1025.1700000000 1026.9900000000 1.8200000000 12 6075 1.0000000000 1 1 1026.2100000000 70.0882352941 34 83 70.0882352941 False False 58 65 60 98 64 81 83 84 77 80 56 60 77 75 72 68 75 54 68 67 59 76 79 63 56 71 64 66 108 72 57 66 56 68 787 1031.3000000000 81 787 95 94 1030.7500000000 1031.7700000000 1.0200000000 15 6 0.3750000000 2 8 1031.1200000000 209.1969319566 94 100 437.4255319148 False False 433 414 532 372 486 537 510 519 590 334 312 581 384 478 328 405 491 561 502 660 566 372 451 461 447 202 423 553 538 428 471 229 341 606 311 552 532 461 268 343 664 514 421 414 477 332 207 182 433 583 396 195 275 553 583 448 325 452 479 180 369 523 523 439 392 386 520 162 423 539 564 468 150 464 437 451 464 508 360 454 245 489 885 227 515 461 374 681 474 322 265 673 377 437 788 1044.9200000000 81 788 45 43 1044.0800000000 1045.7100000000 1.6300000000 20 6070 0.5714285714 4 7 1044.9900000000 100.0000000000 43 100 192.8837209302 False False 148 158 64 219 152 242 354 83 228 101 307 151 122 160 58 173 859 115 95 164 87 300 181 221 232 78 234 90 163 114 142 151 100 85 115 282 154 361 293 105 414 361 78 789 1049.6600000000 81 789 12 8 1047.8500000000 1051.7300000000 3.8800000000 20 6068 1.0000000000 1 1 1049.6600000000 74.7500000000 8 100 74.7500000000 False False 66 74 62 104 69 57 88 78 790 1053.6000000000 81 790 9 7 1052.8500000000 1054.8200000000 1.9700000000 20 6067 1.0000000000 1 1 1053.6000000000 72.5714285714 7 100 72.5714285714 False False 92 60 68 73 61 69 85 791 1064.4400000000 81 791 136 85 1060.3700000000 1066.8700000000 6.5000000000 21 27 0.6956521739 32 46 1060.6400000000 7598.4303294169 85 100 1691.4352941176 False False 72 95 99 93 139 155 114 153 145 24382 77 145 78 156 84 105 141 148 114 157 185 109 101 128 108 53 25306 155 102 143 26780 91 110 138 111 86 159 100 131 166 152 67 77 87 82 179 134 74 95 140 115 109 120 115 96 110 207 89 120 166 105 164 71 77 163 92 140 145 136 123 185 86 134 18730 121 179 38830 184 175 154 162 63 83 121 101 792 1089.1000000000 81 792 81 68 1087.6200000000 1092.1400000000 4.5200000000 27 6082 1.0000000000 1 1 1089.1000000000 91.1029411764 68 100 91.1029411764 False False 86 73 57 71 110 103 106 115 77 121 80 72 86 98 103 87 124 115 63 79 121 113 122 101 71 87 118 95 81 76 83 131 116 58 69 65 67 56 68 86 104 103 85 75 64 81 68 83 125 94 87 107 82 82 127 87 84 97 92 102 113 94 123 65 84 91 79 107 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 793 1111.4700000000 81 793 5 5 1110.9800000000 1112.0600000000 1.0800000000 32 92 0.5555555555 11 18 1111.4800000000 185.7501377480 5 100 232.8000000000 False False 361 141 185 139 338 794 1134.2800000000 81 794 72 65 1132.7300000000 1136.4000000000 3.6700000000 36 6081 1.0000000000 1 1 1134.2800000000 109.1692307692 65 100 109.1692307692 False False 62 56 61 128 63 80 171 89 116 98 128 71 114 100 93 255 161 84 119 63 117 65 138 115 182 76 188 99 72 91 152 163 81 153 130 124 63 144 93 115 120 156 186 66 160 70 95 160 105 68 60 59 53 149 88 62 85 149 184 86 84 145 54 120 59 795 1140.8400000000 81 795 5 5 1140.0700000000 1141.4800000000 1.4100000000 38 106 1.0000000000 28 43 1140.7500000000 293.8314185812 5 100 1220.8000000000 False False 1430 1036 1229 315 2094 796 1147.7300000000 81 796 96 94 1146.3300000000 1149.3600000000 3.0300000000 40 6080 1.0000000000 2 2 1147.7800000000 100.0000000000 94 100 264.5744680851 False False 246 162 189 299 314 345 166 191 224 503 153 368 141 134 244 218 201 439 224 388 289 224 339 264 232 245 554 248 352 285 299 259 149 409 116 304 174 346 162 147 269 368 230 269 336 279 166 137 373 401 202 145 208 413 165 309 146 294 289 161 248 256 192 189 296 184 380 122 228 203 246 277 103 314 201 218 285 450 139 327 236 253 474 482 385 304 162 375 263 364 121 318 188 381 797 1178.2600000000 81 797 31 28 1176.8200000000 1179.3700000000 2.5500000000 49 126 1.6666666666 2 3 1178.2600000000 144.1537059573 28 100 245.8928571428 False False 332 70 220 373 69 365 175 63 81 252 314 335 286 437 393 55 339 359 260 356 336 178 160 278 428 97 179 95 798 1187.7800000000 81 798 71 56 1186.7400000000 1188.6300000000 1.8900000000 51 6079 1.0000000000 1 1 1187.7800000000 79.6250000000 56 100 79.6250000000 False False 62 68 80 63 101 77 89 53 137 100 99 95 96 98 94 105 51 69 83 77 77 86 70 76 76 69 87 73 58 67 62 68 75 55 96 77 113 63 52 62 84 89 112 57 87 61 63 84 105 83 107 67 76 59 68 98 799 1192.4300000000 81 799 12 10 1191.8800000000 1193.4400000000 1.5600000000 52 6078 1.0000000000 1 1 1192.4300000000 70.7000000000 10 50 70.7000000000 False False 74 64 70 83 75 63 77 66 61 74 800 1197.2600000000 81 800 8 8 1197.0600000000 1197.8400000000 0.7800000000 53 6034 1.0000000000 1 1 1197.2600000000 70.0000000000 8 50 70.0000000000 False False 71 63 72 63 75 66 79 71 801 1200.0000000000 81 801 94 94 1199.7500000000 1200.2900000000 0.5400000000 53 6039 2.0000000000 1 1 1200.0000000000 717.8510638297 94 100 717.8510638297 False False 584 815 514 688 621 952 1011 619 1115 711 797 992 622 1028 547 1133 1187 791 1011 965 728 517 642 854 1041 596 506 884 621 559 658 550 598 705 630 569 850 567 977 558 757 744 633 464 475 717 647 822 596 680 650 676 647 737 839 858 908 549 577 592 600 876 835 823 574 724 680 566 519 670 1084 623 857 646 398 374 545 656 631 670 693 475 944 1197 761 545 1082 734 521 630 571 787 705 601 802 1206.0200000000 81 802 15 15 1205.3400000000 1206.7500000000 1.4100000000 56 6043 0.6666666666 6 6 1206.0800000000 100.0000000000 15 33 65.0000000000 False False 66 87 77 51 65 62 50 60 56 63 70 56 97 58 57 803 1236.9800000000 81 803 17 17 1236.1100000000 1238.0800000000 1.9700000000 67 6061 1.0000000000 1 1 1236.9800000000 64.7058823529 17 50 64.7058823529 False False 81 78 63 62 61 55 84 61 63 52 82 74 57 55 64 50 58 804 1253.6000000000 81 804 89 87 1252.9900000000 1254.7200000000 1.7300000000 71 187 1.0000000000 18 22 1253.6400000000 185.3522069139 87 100 918.1494252873 False False 441 214 219 1323 1131 453 1094 1035 339 125 2212 2417 1067 649 1148 210 351 1650 1946 660 727 353 1187 1364 1631 100 3128 427 673 145 77 320 1390 144 450 956 291 866 234 2336 389 1707 262 1408 3544 2426 562 1034 1150 1969 3001 1536 1953 250 841 116 1478 715 1691 125 165 217 349 795 1296 750 960 295 185 325 207 402 87 381 583 1070 137 633 638 622 1351 415 2129 209 2324 1519 195 805 1259.2000000000 81 805 32 29 1258.6700000000 1259.6900000000 1.0200000000 72 5979 3.0000000000 1 1 1259.2000000000 93.9310344827 29 100 93.9310344827 False False 78 63 277 78 71 59 74 81 61 133 59 226 66 83 61 60 64 66 62 64 72 59 81 65 104 53 140 271 93 806 1263.1600000000 81 806 67 64 1262.4000000000 1264.0000000000 1.6000000000 73 5354 3.0000000000 1 1 1263.1600000000 134.4843750000 64 100 134.4843750000 False False 184 71 105 106 82 238 70 103 126 62 67 80 93 130 341 104 94 104 280 114 279 74 175 137 74 133 153 81 70 197 98 64 76 113 248 304 141 113 261 164 145 62 175 57 101 78 82 54 57 290 93 65 101 138 78 129 229 205 104 134 194 287 173 67 807 1271.9700000000 81 807 23 18 1270.9800000000 1272.7100000000 1.7300000000 76 264 2.0000000000 2 2 1272.2200000000 100.0000000000 18 100 112.1111111111 False False 180 93 59 69 140 79 54 75 96 68 58 193 308 81 178 60 177 50 808 1274.8800000000 81 808 5 5 1274.7300000000 1275.2700000000 0.5400000000 77 229 2.5000000000 1 2 1275.1600000000 100.0000000000 5 100 364.0000000000 False False 477 325 241 390 387 809 1290.7100000000 81 809 69 64 1290.1200000000 1291.8700000000 1.7500000000 83 237 0.5000000000 1 4 1290.6600000000 250.7042494000 64 100 148.5937500000 False False 101 79 108 80 96 75 149 53 123 160 181 136 89 71 85 129 313 169 243 125 142 421 83 281 81 80 278 115 188 77 106 87 470 109 241 76 279 306 165 110 121 298 236 281 59 70 84 102 84 102 62 75 219 66 69 119 65 106 76 261 105 171 352 67 810 1296.2600000000 81 810 25 25 1295.9800000000 1296.8700000000 0.8900000000 85 311 0.3928571428 16 28 1296.2800000000 343.0105415276 25 100 263.3200000000 False False 431 170 410 76 368 161 82 395 333 362 278 487 279 315 362 137 372 329 138 126 326 275 131 178 62 811 1301.7100000000 81 811 5 5 1301.6600000000 1302.1200000000 0.4600000000 89 351 0.6666666666 11 12 1302.0100000000 145.0424416331 5 100 253.8000000000 False False 340 232 219 210 268 812 1323.6800000000 81 812 8 8 1323.3300000000 1323.9200000000 0.5900000000 97 6062 1.0000000000 1 1 1323.6800000000 80.1250000000 8 33 80.1250000000 False False 74 74 58 97 67 65 148 58 813 1335.6200000000 81 813 5 5 1335.4900000000 1335.9400000000 0.4500000000 103 407 17.5000000000 1 2 1335.6900000000 134.7971917744 5 100 173.6000000000 False False 247 158 158 120 185 814 1346.3000000000 81 814 42 38 1345.2100000000 1347.0400000000 1.8300000000 110 384 0.2727272727 4 11 1346.2300000000 214.3683153843 38 100 116.8684210526 False False 87 256 85 167 211 206 59 174 57 75 70 85 163 130 67 64 157 66 72 63 184 61 70 72 64 58 299 96 116 172 364 101 83 73 65 89 62 98 815 1349.6400000000 81 815 18 16 1348.6300000000 1350.2300000000 1.6000000000 111 6063 0.6666666666 5 6 1349.5600000000 100.0000000000 16 67 67.3750000000 False False 59 76 59 58 59 63 56 99 69 60 55 120 54 52 81 58 816 1355.5500000000 81 816 21 17 1354.8200000000 1356.2900000000 1.4700000000 114 6029 1.0000000000 1 1 1355.5500000000 64.7058823529 17 60 64.7058823529 False False 59 58 62 62 58 72 55 80 63 62 62 52 78 66 70 55 86 817 1360.3600000000 81 817 52 43 1359.4800000000 1361.2900000000 1.8100000000 115 6028 1.0000000000 1 1 1360.3600000000 102.9767441860 43 100 102.9767441860 False False 104 67 105 114 110 217 54 103 135 129 56 103 201 66 161 78 63 143 60 62 59 98 175 58 67 62 82 90 79 71 106 93 51 72 120 71 75 103 92 469 82 65 57 818 1373.0700000000 81 818 19 17 1372.7300000000 1373.7600000000 1.0300000000 118 6030 1.0000000000 1 2 1373.0700000000 100.6263525922 17 33 69.8823529411 False False 63 59 56 81 60 83 63 60 95 62 74 53 65 66 94 70 84 819 1391.1300000000 81 819 27 22 1390.5100000000 1391.5900000000 1.0800000000 125 478 0.7500000000 1 4 1391.1000000000 128.0283412583 22 100 94.7727272727 False False 67 61 90 124 52 142 138 66 154 88 93 84 71 103 155 97 110 71 59 64 70 126 820 1411.8800000000 81 820 76 70 1411.2300000000 1412.4200000000 1.1900000000 132 522 8.0000000000 1 1 1411.8800000000 157.3571428571 70 100 157.3571428571 False False 139 255 82 125 67 112 152 125 168 96 86 244 96 240 120 129 90 356 201 216 108 158 159 315 137 130 361 135 105 184 209 187 242 78 117 125 215 280 160 136 63 164 125 136 283 77 106 295 127 83 95 234 53 186 69 104 214 171 120 146 176 158 166 272 135 90 169 125 135 98 821 1419.1000000000 81 821 46 36 1417.9500000000 1419.9200000000 1.9700000000 135 6026 1.0000000000 1 1 1419.1000000000 78.9722222222 36 83 78.9722222222 False False 72 57 79 71 106 124 108 83 77 116 106 71 87 64 62 82 65 94 67 78 66 56 52 67 90 95 69 90 67 63 89 59 77 67 92 75 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 822 1447.7300000000 81 822 25 24 1447.1900000000 1448.6300000000 1.4400000000 145 5412 0.2222222222 7 9 1447.7300000000 130.3792789541 24 100 119.8750000000 False False 211 135 217 120 60 180 65 167 236 69 170 56 53 158 159 204 58 53 55 66 60 56 192 77 823 1455.5000000000 81 823 15 14 1455.2400000000 1456.3400000000 1.1000000000 149 6027 1.0000000000 1 1 1455.5000000000 66.3571428571 14 50 66.3571428571 False False 67 74 78 66 89 53 50 60 62 65 66 75 55 69 824 1463.0000000000 81 824 73 67 1461.9900000000 1464.4700000000 2.4800000000 150 6033 1.0000000000 1 1 1463.0000000000 243.6417910447 67 100 243.6417910447 False False 115 871 372 371 1022 106 1002 173 250 509 52 230 311 87 76 180 105 132 613 158 184 86 300 372 237 296 53 91 491 101 277 55 317 165 147 75 156 266 190 213 67 104 263 174 312 740 152 411 76 387 747 127 98 56 62 87 87 62 176 106 83 81 57 150 77 693 82 825 1477.4300000000 81 825 86 83 1476.4400000000 1478.4300000000 1.9900000000 156 736 0.8803418803 106 117 1477.3100000000 154.4299001234 83 100 422.4457831325 False False 912 512 503 224 81 981 529 770 154 271 118 64 1169 102 478 439 115 227 1185 522 843 355 335 171 98 345 546 459 120 573 266 243 730 330 766 442 345 176 486 92 600 205 364 162 873 383 73 101 622 284 239 453 283 279 157 493 189 346 338 446 521 93 1273 124 733 406 710 670 758 139 741 103 889 149 1070 556 202 767 243 418 133 89 309 826 1500.0000000000 81 826 94 94 1499.8300000000 1500.2300000000 0.4000000000 162 5433 0.9032258064 20 31 1500.0000000000 486.9282731420 94 100 1173.2978723404 False False 1156 1248 1013 948 835 1775 1555 1596 2087 1246 1036 1533 799 1942 923 1625 1652 1175 1696 1665 1510 931 1179 1270 1484 734 1081 1479 1021 754 1304 824 1029 1140 743 1072 1131 1043 1353 883 1420 1522 849 1104 1120 1304 864 689 1304 1133 941 481 925 1333 1332 1287 1351 1020 927 482 901 1369 1114 1325 930 1396 1247 549 889 1395 2006 1125 687 1233 1023 1117 1087 1463 757 1081 1180 1241 1261 1807 1546 819 1536 1073 1048 899 858 1427 1116 927 827 1513.8700000000 81 827 5 5 1513.5300000000 1514.1000000000 0.5700000000 166 660 0.7551020408 10 49 1513.8300000000 868.2097216355 5 100 2420.8000000000 False False 4603 4241 1155 793 1312 828 1522.7200000000 81 828 78 46 1521.4200000000 1524.7800000000 3.3600000000 170 6031 1.0000000000 1 1 1522.7200000000 103.0434782608 46 100 103.0434782608 False False 129 83 53 70 122 118 498 74 75 55 52 95 100 52 111 269 99 89 119 56 77 141 60 93 81 99 104 61 71 68 71 92 71 64 75 169 64 95 55 136 110 249 85 63 91 76 829 1528.6000000000 81 829 26 19 1528.1000000000 1529.1200000000 1.0200000000 171 855 2.0000000000 1 1 1528.6000000000 80.5789473684 19 83 80.5789473684 False False 70 60 67 91 61 95 99 70 136 71 61 109 68 96 75 77 89 55 81 830 1539.4700000000 81 830 9 9 1539.3100000000 1539.8100000000 0.5000000000 174 5443 4.0000000000 1 1 1539.4700000000 133.2222222222 9 100 133.2222222222 False False 143 68 93 73 271 74 147 195 135 831 1545.1900000000 81 831 5 5 1544.9000000000 1545.3400000000 0.4400000000 179 6032 1.0000000000 1 1 1545.1900000000 114.8000000000 5 100 114.8000000000 False False 167 127 72 92 116 832 1554.2100000000 81 832 84 80 1553.5000000000 1554.9500000000 1.4500000000 184 832 3.0000000000 1 1 1554.2100000000 173.7875000000 80 100 173.7875000000 False False 133 125 249 69 59 123 121 537 221 267 103 141 69 59 177 375 228 163 169 127 179 96 186 363 177 163 87 113 259 71 289 203 147 139 96 85 238 148 175 134 353 112 94 178 166 109 136 315 206 192 92 181 131 95 257 157 149 241 108 177 110 146 230 129 135 274 53 183 289 123 94 466 164 67 209 145 304 86 263 121 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 833 1568.1900000000 81 833 43 36 1567.4000000000 1568.9000000000 1.5000000000 189 836 0.1351351351 20 37 1568.1200000000 304.3914830514 36 100 140.9166666666 False False 189 183 67 125 144 239 85 252 112 139 90 208 168 66 205 90 72 186 89 65 166 149 84 341 58 110 129 63 258 119 83 115 178 89 119 238 834 1571.5400000000 81 834 55 52 1570.6500000000 1572.0100000000 1.3600000000 191 1107 10.0000000000 1 1 1571.5400000000 313.5192307692 52 100 313.5192307692 False False 61 173 79 155 180 161 267 2961 70 167 167 111 319 77 188 188 113 1438 129 92 1628 127 165 63 146 63 117 86 137 76 109 169 60 104 281 206 59 73 96 72 112 200 90 101 137 1230 83 2687 76 220 234 200 835 1583.6400000000 81 835 29 23 1582.5100000000 1584.1300000000 1.6200000000 197 1048 4.0000000000 1 1 1583.6400000000 107.8695652173 23 100 107.8695652173 False False 137 90 121 77 127 142 119 72 96 170 95 105 147 99 86 131 66 151 105 99 70 86 90 836 1599.5200000000 81 836 10 9 1598.3800000000 1600.1000000000 1.7200000000 206 6112 1.0000000000 1 1 1599.5200000000 67.2222222222 9 50 67.2222222222 False False 62 58 89 53 64 62 55 103 59 837 1602.2600000000 81 837 21 15 1600.9800000000 1602.8900000000 1.9100000000 206 935 0.2941176470 14 17 1601.8000000000 110.4351217858 15 100 125.7333333333 False False 241 88 64 94 184 107 125 116 139 76 124 111 69 270 78 838 1612.4300000000 81 838 38 38 1612.1300000000 1612.7300000000 0.6000000000 210 979 0.7586206896 13 29 1612.4600000000 1094.8577074752 38 100 794.7894736842 False False 1264 323 86 519 1652 312 300 2693 2029 249 59 585 171 244 984 156 818 510 223 618 2147 1963 251 239 262 2581 61 256 189 1865 196 190 1823 1165 420 142 2378 279 839 1629.0300000000 81 839 56 56 1628.4000000000 1630.6700000000 2.2700000000 220 1259 0.8400000000 8 125 1629.1000000000 15359.1232934205 56 100 16452.2857142857 False False 26659 564 85 201 6024 5395 470 37848 40906 23006 5235 52808 45820 16094 1156 4226 50620 2505 489 1226 4474 21544 1891 9620 58059 30716 13591 2254 136 57769 40397 37675 976 4978 4663 520 4130 60416 127 560 3715 920 14811 2894 3641 45912 2744 162 1529 2671 39408 24987 22662 10790 60916 7733 840 1632.4700000000 81 840 17 14 1631.6300000000 1634.3400000000 2.7100000000 221 6114 1.0000000000 1 1 1632.4700000000 485.0714285714 14 80 485.0714285714 False False 92 2193 76 164 1391 95 1380 109 66 70 72 59 67 957 841 1635.8400000000 81 841 6 5 1635.3900000000 1636.1200000000 0.7300000000 222 6115 1.0000000000 1 1 1635.8400000000 456.0000000000 5 20 456.0000000000 False False 72 96 73 64 1975 842 1645.4800000000 81 842 47 41 1645.0300000000 1645.9900000000 0.9600000000 228 1349 0.1754385964 12 57 1645.4500000000 411.3246299608 41 100 342.4146341463 False False 72 322 3410 126 116 367 78 179 152 82 223 790 99 73 993 129 128 184 74 138 153 304 63 117 481 167 151 109 87 484 547 78 64 718 2149 55 163 76 76 193 69 843 1654.4700000000 81 843 28 23 1653.4900000000 1655.2000000000 1.7100000000 232 6113 1.0000000000 1 1 1654.4700000000 74.3913043478 23 100 74.3913043478 False False 68 89 56 56 75 63 74 81 66 72 83 94 59 84 57 70 74 64 57 83 60 93 133 844 1663.6700000000 81 844 5 5 1663.5800000000 1663.9600000000 0.3800000000 236 6129 1.0000000000 1 1 1663.6700000000 187.2000000000 5 100 187.2000000000 False False 213 152 109 219 243 845 1668.3900000000 81 845 23 21 1667.6800000000 1669.4200000000 1.7400000000 236 6130 1.0000000000 1 1 1668.3900000000 370.0000000000 21 100 370.0000000000 False False 487 530 383 415 538 235 259 325 203 227 820 691 545 163 769 61 80 74 182 530 253 846 1675.6400000000 81 846 17 16 1674.9700000000 1676.2100000000 1.2400000000 239 6116 0.6000000000 3 5 1675.6800000000 107.4049982810 16 100 101.1875000000 False False 59 58 142 88 75 129 206 147 73 77 162 78 81 61 130 53 847 1683.1200000000 81 847 65 59 1682.1300000000 1683.5500000000 1.4200000000 242 6128 2.0000000000 1 1 1683.1200000000 133.8474576271 59 100 133.8474576271 False False 77 128 78 93 110 157 143 160 145 113 68 69 67 134 182 193 164 95 123 169 197 219 141 61 156 139 172 65 69 88 270 137 131 227 191 138 78 293 195 103 104 108 88 177 167 65 62 244 76 86 59 94 156 142 122 156 139 222 92 848 1698.2100000000 81 848 11 10 1697.4700000000 1698.5900000000 1.1200000000 247 6100 1.0000000000 1 1 1698.2100000000 86.5000000000 10 33 86.5000000000 False False 112 74 62 64 85 82 157 76 91 62 849 1700.4700000000 81 849 90 87 1699.8200000000 1701.3800000000 1.5600000000 248 1566 3.0000000000 1 1 1700.4700000000 371.7931034482 87 100 371.7931034482 False False 167 150 173 264 219 624 93 147 3193 120 197 172 101 181 218 65 342 203 168 198 102 172 190 200 2776 217 212 564 2018 95 331 231 103 175 215 165 282 107 270 64 422 140 174 232 231 153 105 176 183 263 105 99 176 263 102 158 82 197 195 317 72 132 133 950 149 109 150 213 236 171 139 328 253 234 2314 182 865 3577 142 722 346 191 248 118 254 162 699 850 1710.0100000000 81 850 97 94 1709.6900000000 1712.4300000000 2.7400000000 251 1488 38.0000000000 1 1 1710.0100000000 970.5957446808 94 100 970.5957446808 False False 857 1103 960 1003 855 1345 1388 1528 1639 587 1249 1539 1329 825 773 421 651 1212 2009 1669 1141 637 1298 1271 1548 247 466 1798 944 847 462 223 767 1303 719 922 1277 776 704 891 2044 817 1071 472 1008 1938 1169 169 599 1184 850 68 1133 1857 1463 1224 1034 935 595 63 989 1049 1292 538 576 398 800 209 1091 1216 1958 516 146 1190 983 697 769 643 308 1100 386 1441 1147 519 1387 777 898 1396 899 881 354 2083 974 750 851 1722.4500000000 81 851 5 5 1722.3100000000 1722.8100000000 0.5000000000 256 1397 0.4000000000 11 75 1722.5800000000 1011.6016004361 5 100 1154.6000000000 False False 1984 925 701 588 1575 852 1734.6200000000 81 852 5 5 1734.4900000000 1734.8000000000 0.3100000000 259 1806 0.3157894736 13 19 1734.4200000000 298.0401275737 5 100 460.0000000000 False False 1033 341 259 155 512 853 1739.9000000000 81 853 11 11 1739.2200000000 1740.1400000000 0.9200000000 260 6105 1.0000000000 4 5 1739.6400000000 102.9441372411 11 100 77.4545454545 False False 56 121 67 70 87 58 70 63 56 90 114 854 1746.8600000000 81 854 10 7 1745.9600000000 1748.1500000000 2.1900000000 264 6102 1.0000000000 1 1 1746.8600000000 124.8571428571 7 80 124.8571428571 False False 366 68 84 99 68 132 57 855 1755.2100000000 81 855 96 92 1754.5900000000 1756.6800000000 2.0900000000 269 6101 1.0000000000 1 1 1755.2100000000 427.3369565217 92 100 427.3369565217 False False 1046 367 164 176 392 696 936 353 320 64 227 208 403 507 533 1206 359 217 445 498 278 213 387 291 431 59 89 309 195 564 466 69 166 396 256 555 280 665 624 367 398 928 321 256 954 289 257 142 451 398 480 299 205 361 535 1366 494 314 573 191 204 221 612 442 376 1038 90 754 537 403 764 194 344 505 580 209 376 589 338 96 238 967 333 588 243 455 307 425 185 566 538 809 856 1767.3300000000 81 856 9 9 1766.9200000000 1768.0300000000 1.1100000000 272 6111 1.0000000000 1 1 1767.3300000000 108.6666666666 9 67 108.6666666666 False False 78 83 69 143 182 92 187 80 64 857 1775.9800000000 81 857 10 5 1774.9500000000 1776.4400000000 1.4900000000 276 1627 1.6000000000 3 5 1776.8800000000 100.3109524909 5 100 820.4000000000 False False 1270 616 511 765 940 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 858 1790.7200000000 81 858 38 32 1790.0000000000 1792.0100000000 2.0100000000 280 2179 0.6533333333 12 75 1791.4600000000 2818.3447971370 32 100 12177.7812500000 False False 108 68 153 59 140 100584 91 72 65981 62 61972 80 117 80 78 62 81 57 65 116 54 94 64 170 86 59 59 59242 99612 63 70 90 859 1793.2900000000 81 859 7 7 1793.1300000000 1793.6900000000 0.5600000000 280 2232 5.5000000000 1 2 1793.3600000000 125.0000915623 7 67 211.1428571428 False False 68 265 196 96 365 220 268 860 1800.0000000000 81 860 94 94 1799.7000000000 1800.2200000000 0.5200000000 283 5781 1.0000000000 16 28 1800.0000000000 377.9306563362 94 100 1686.7872340425 False False 1486 1535 1150 1213 1107 2020 2292 2020 2230 2914 1920 2209 1481 2222 1319 2053 2144 1503 2870 2195 1799 1137 1870 1806 1951 1474 2225 2253 1196 1083 1704 1546 1133 1532 888 1392 1397 1241 1678 1159 2470 2036 1338 1397 1663 2896 1735 1340 1619 1453 1391 1011 1338 2062 2153 2564 1725 1437 1320 1022 1076 1792 1452 1694 1147 1704 1536 995 1499 1969 2516 1624 1259 1400 1284 1336 1452 1854 1097 1407 2316 1601 2028 4390 1966 1381 1530 1738 1238 1471 1059 2578 1561 1291 861 1804.7400000000 81 861 87 87 1803.2300000000 1805.9400000000 2.7100000000 284 2114 9.3333333333 2 3 1804.7600000000 542.1539797390 87 100 1824.8390804597 False False 3461 3654 1372 620 2836 186 1243 2162 312 517 3308 286 1827 390 2108 4334 3866 439 4408 4027 1787 1666 682 1324 95 473 3056 403 1455 167 3014 1688 1693 4328 1653 2600 1028 3084 1472 3754 650 1000 1634 917 378 1702 1294 545 3392 1225 363 480 3951 1014 1748 3938 4020 3641 1578 677 1313 3612 204 561 4669 477 2774 3682 2657 2076 1435 945 3185 72 3914 428 410 4126 93 3688 419 2970 460 1024 282 421 1939 862 1813.5500000000 81 862 91 88 1811.8700000000 1814.3600000000 2.4900000000 287 1865 2.8000000000 1 5 1813.5700000000 2031.6372045847 88 100 20213.6022727273 False False 19200 13743 13367 30440 34531 23392 31088 21329 25308 179 21022 29899 21159 20719 30711 2128 30325 29754 22666 31912 35364 16408 21787 21517 20859 228 21479 28576 34545 9846 148 17062 21433 1455 36979 26046 11986 19639 13428 22179 16571 20485 9646 20685 22675 20953 18952 20832 30939 34525 22173 21620 21376 17533 27651 1444 35346 34329 24822 1836 6303 8161 16911 37313 30021 30582 30918 16004 13949 20402 13374 14839 752 16608 122 20230 39155 209 21783 36212 30943 20576 19855 21344 10976 21601 19934 1491 863 1816.9700000000 81 863 32 32 1815.2500000000 1818.4400000000 3.1900000000 287 2035 6.0000000000 1 1 1816.9700000000 18270.4375000000 32 100 18270.4375000000 False False 21572 31529 26109 17864 14856 24430 19986 25081 13641 16379 12643 23987 3710 14919 3276 12637 25548 19544 3605 25082 30357 23969 14729 23895 18373 31746 21990 24251 69 13465 22324 3088 864 1830.9800000000 81 864 18 11 1828.8600000000 1832.3200000000 3.4600000000 292 6095 1.0000000000 1 1 1830.9800000000 117.5454545454 11 83 117.5454545454 False False 211 56 176 97 107 93 82 84 66 214 107 865 1835.5800000000 81 865 5 5 1835.3500000000 1835.6800000000 0.3300000000 294 1829 0.7282608695 3 92 1835.6200000000 3918.3324682118 5 100 7844.2000000000 False False 15359 5926 5339 1915 10682 866 1840.1600000000 81 866 58 47 1837.9600000000 1841.1900000000 3.2300000000 296 2651 23.0000000000 1 1 1840.1600000000 1312.2765957446 47 100 1312.2765957446 False False 107 69 117 98 50 24459 68 117 94 88 73 70 88 80 65 7707 109 70 68 7387 96 95 164 245 116 81 105 89 67 121 126 78 66 102 167 60 85 105 69 2442 73 15547 71 95 127 111 190 867 1850.5000000000 81 867 72 48 1847.8100000000 1851.9700000000 4.1600000000 301 2565 44.0000000000 1 1 1850.5000000000 420.0208333333 48 100 420.0208333333 False False 293 88 72 104 97 350 169 334 73 92 949 541 145 496 153 278 126 1555 1347 214 338 1554 1101 1346 258 152 57 119 57 242 1028 582 99 66 86 800 912 83 58 170 339 297 108 716 266 838 895 118 868 1856.4200000000 81 868 65 60 1855.8100000000 1856.8200000000 1.0100000000 303 6096 0.6666666666 1 3 1856.6100000000 284.2543464316 60 100 133.4500000000 False False 87 185 66 84 109 90 181 223 147 73 106 61 203 230 122 140 76 175 181 183 255 94 89 76 79 98 107 60 199 74 117 59 127 263 195 91 141 184 293 204 188 68 120 150 109 201 75 85 148 85 68 65 131 104 108 176 86 147 287 79 869 1860.6700000000 81 869 34 34 1859.8000000000 1861.1400000000 1.3400000000 304 2456 32.0000000000 1 1 1860.6700000000 555.7058823529 34 100 555.7058823529 False False 338 128 83 252 339 1169 576 124 508 233 308 68 158 1834 1481 234 89 1810 1179 1615 63 78 242 1182 874 62 929 53 197 341 304 822 222 999 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 870 1865.7800000000 81 870 13 13 1865.0400000000 1866.1200000000 1.0800000000 305 2318 0.8727272727 9 110 1865.8400000000 1159.3618602303 13 100 4785.7692307692 False False 14514 78 66 145 12558 7378 98 89 61 165 10546 16399 118 871 1875.0900000000 81 871 100 72 1870.8000000000 1877.6600000000 6.8600000000 308 3266 3.0000000000 1 1 1875.0900000000 674.3055555555 72 100 674.3055555555 False False 233 55 98 94 127 140 290 72 5338 581 145 484 108 91 742 597 160 196 278 527 3792 548 121 68 2724 2140 107 1922 210 199 69 2228 87 1619 1339 919 584 266 140 94 441 1268 647 64 140 56 76 122 110 70 80 129 138 1152 94 59 83 79 82 129 4152 463 137 5817 62 114 1054 319 521 1146 145 69 872 1881.6900000000 81 872 75 74 1881.2900000000 1882.1700000000 0.8800000000 311 3064 0.4814814814 16 81 1881.8200000000 5229.9874252664 74 100 1049.5270270270 False False 3036 162 123 119 86 268 87 857 399 747 234 2849 336 177 151 214 6240 4641 144 216 1022 769 1949 966 131 149 228 459 389 332 2436 737 200 1163 151 335 126 371 1195 810 266 616 154 93 1054 5709 5961 220 485 190 184 174 166 187 198 79 481 5629 218 214 184 485 183 233 437 3732 523 231 4447 2574 688 147 6176 343 873 1883.7600000000 81 873 5 5 1883.7600000000 1884.0400000000 0.2800000000 311 3067 1.0000000000 3 23 1883.7700000000 6437.8450037345 5 100 1962.0000000000 False False 2542 1808 1146 1828 2486 874 1893.6100000000 81 874 17 15 1893.0800000000 1894.0000000000 0.9200000000 313 3316 4.0000000000 2 3 1893.5800000000 111.6150062215 15 67 132.2666666666 False False 180 68 109 80 101 58 70 72 127 120 81 418 99 324 77 875 1900.0000000000 81 875 94 94 1899.7800000000 1900.2400000000 0.4600000000 314 5485 0.9500000000 18 40 1900.0000000000 836.2576714283 94 100 2687.6063829787 False False 2846 2590 1740 2133 1787 3706 3800 3682 3864 3680 2416 3802 2408 3850 2234 3229 3480 2654 4445 4109 3030 1921 3252 2964 3512 1833 3063 3624 1922 1596 2889 2278 1927 2679 1397 2423 2671 2203 2664 1809 3874 3431 2109 2223 3014 3457 2234 1621 2493 2601 2200 1172 2229 3257 3631 3784 2817 2403 2144 1217 2041 3119 2572 2837 1838 2666 2614 1238 2232 3259 4324 2426 1713 2413 2131 2286 2320 2918 1605 2229 3122 2831 3195 4495 3490 2046 2921 2962 2184 1796 1672 4430 2570 2117 876 1904.4500000000 81 876 7 7 1903.8200000000 1905.8000000000 1.9800000000 315 6097 1.0000000000 1 1 1904.4500000000 105.5714285714 7 80 105.5714285714 False False 116 124 94 117 81 143 64 877 1910.1000000000 81 877 9 8 1908.7500000000 1910.6100000000 1.8600000000 315 6098 1.0000000000 1 1 1910.1000000000 106.3750000000 8 67 106.3750000000 False False 78 130 175 160 77 113 52 66 878 1916.0300000000 81 878 11 10 1915.1900000000 1916.7400000000 1.5500000000 316 2755 2.0000000000 1 1 1916.0300000000 188.1000000000 10 50 188.1000000000 False False 1162 61 100 83 77 57 79 131 66 65 879 1918.0500000000 81 879 7 7 1917.5400000000 1918.6800000000 1.1400000000 316 6099 1.0000000000 1 1 1918.0500000000 676.7142857142 7 100 676.7142857142 False False 1180 66 1344 824 224 1039 60 880 1924.0800000000 81 880 6 6 1923.8300000000 1924.4500000000 0.6200000000 319 6088 1.0000000000 1 1 1924.0800000000 163.1666666666 6 40 163.1666666666 False False 144 65 57 172 364 177 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 881 1940.1400000000 81 881 88 88 1939.6900000000 1940.7600000000 1.0700000000 326 2818 0.8405797101 19 69 1940.1600000000 1447.2008818063 88 100 6126.3636363636 False False 2081 1699 1757 10788 4708 4336 6173 9676 2884 1513 11963 11380 5401 3188 6151 898 2291 12586 13763 3875 3282 3035 10804 8587 14510 1545 16526 2399 2869 1988 422 1934 18263 498 3649 14726 1467 8968 1673 26004 1778 13250 1602 15953 19103 12403 3465 11467 6262 8677 18164 10751 11817 1931 7901 528 7570 3053 13954 839 899 1026 1833 3376 7195 3310 6748 2067 1706 4863 1724 2067 231 4416 413 2551 5764 1548 4505 2395 3184 8949 2487 10445 2057 13744 8428 461 882 1946.4400000000 81 882 31 30 1944.1900000000 1947.0400000000 2.8500000000 327 3042 3.0000000000 1 1 1946.4400000000 202.3666666666 30 100 202.3666666666 False False 254 80 803 223 478 57 88 269 63 61 144 69 522 267 57 265 199 374 64 208 129 127 73 53 98 97 100 624 91 134 883 1959.9400000000 81 883 61 56 1958.9000000000 1960.5600000000 1.6600000000 332 5914 0.2500000000 2 16 1959.8800000000 377.7128336882 56 100 216.2678571428 False False 190 117 85 88 1193 744 102 57 109 105 90 811 63 106 183 73 119 466 140 363 128 80 82 71 237 75 77 58 66 1139 726 119 130 76 514 110 100 126 85 113 119 110 53 152 72 140 159 74 141 76 591 94 110 749 59 96 884 1978.4600000000 81 884 59 53 1977.4500000000 1979.3800000000 1.9300000000 336 3726 3.0000000000 1 1 1978.4600000000 95.5471698113 53 100 95.5471698113 False False 70 71 92 101 79 66 79 83 128 69 96 85 83 129 132 130 80 157 95 155 122 132 63 57 250 72 124 124 100 85 97 102 94 105 71 65 80 143 108 56 59 89 57 91 64 69 67 89 105 93 53 115 83 885 1984.1200000000 81 885 5 5 1983.9200000000 1984.3700000000 0.4500000000 338 3740 0.9551282051 64 156 1984.1200000000 1150.6330502063 5 100 1650.8000000000 False False 2268 1529 986 999 2472 886 1987.4500000000 81 886 58 55 1986.9100000000 1988.2000000000 1.2900000000 338 3806 4.0000000000 1 2 1987.4500000000 181.9267265605 55 100 281.4000000000 False False 269 177 100 288 360 369 245 289 87 250 87 246 667 104 377 388 389 472 127 58 56 321 117 285 67 423 475 271 402 660 355 332 241 275 471 513 788 264 192 76 290 180 237 118 432 59 65 145 78 150 65 385 470 532 338 887 1993.5000000000 81 887 19 18 1993.0100000000 1994.2500000000 1.2400000000 340 6090 1.0000000000 3 4 1993.5900000000 297.5903869637 18 100 270.2222222222 False False 55 1373 70 73 60 67 77 627 66 76 82 68 71 129 341 1345 104 180 888 1997.5200000000 81 888 64 57 1996.5700000000 1998.9000000000 2.3300000000 341 3883 5.0000000000 1 1 1997.5200000000 145.4210526315 57 100 145.4210526315 False False 56 105 232 127 83 74 166 176 101 106 477 160 91 344 73 98 215 147 142 116 82 178 154 79 129 127 83 138 73 248 123 189 99 162 107 227 200 99 99 195 201 324 51 152 146 136 136 69 114 79 119 153 197 115 116 176 125 889 2003.0200000000 81 889 12 12 2002.6600000000 2003.7500000000 1.0900000000 344 6091 1.0000000000 2 2 2003.1000000000 100.0000000000 12 100 96.2500000000 False False 82 169 67 157 57 104 127 53 87 81 104 67 890 2033.9100000000 81 890 7 5 2033.3400000000 2034.4400000000 1.1000000000 354 6092 0.7500000000 4 4 2034.0100000000 100.0000000000 5 100 101.6000000000 False False 74 73 61 101 199 891 2046.0200000000 81 891 94 94 2045.0700000000 2047.4800000000 2.4100000000 359 3419 0.8500000000 10 20 2046.0000000000 199.9412820204 94 100 573.2234042553 False False 717 566 291 418 391 1057 610 782 771 1541 523 909 291 835 623 634 843 550 906 942 412 553 839 401 698 429 871 420 493 306 828 412 281 523 244 668 483 502 632 294 982 959 306 528 629 965 315 385 541 554 290 180 334 794 430 998 652 323 554 198 535 360 547 576 452 633 586 174 167 646 895 644 378 610 370 337 656 653 224 552 785 424 486 1346 932 519 682 508 309 546 260 963 321 401 892 2071.6300000000 81 892 10 8 2071.3300000000 2072.5500000000 1.2200000000 371 6093 1.0000000000 1 1 2071.6300000000 70.7500000000 8 33 70.7500000000 False False 62 70 69 95 70 57 86 57 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 893 2079.0900000000 81 893 88 88 2078.5100000000 2080.3200000000 1.8100000000 374 3443 0.7272727272 12 99 2079.0900000000 2282.1536505491 88 100 10926.6022727273 False False 6272 5161 17373 7622 25032 31667 8338 12221 30362 23704 9159 11185 6519 5653 28133 2594 7038 11380 13067 9382 8210 3815 11699 8885 11306 22537 13604 5285 2896 13350 23591 8135 14162 1092 7588 13009 4301 9788 3738 21126 5457 9599 2335 12606 16369 7568 4623 9367 30979 5646 14491 10690 13625 5912 7917 1558 6101 7534 9145 1954 16620 4645 5181 3336 30790 9421 29324 25104 4376 7594 6530 3336 837 7739 8877 6426 10944 26256 11885 2676 6084 9984 4227 6786 2203 14757 30738 1410 894 2091.3500000000 81 894 15 13 2090.7000000000 2092.0700000000 1.3700000000 378 6094 1.0000000000 2 2 2090.8900000000 100.0000000000 13 83 73.8461538461 False False 67 59 52 72 77 83 111 75 98 58 55 83 70 895 2098.9500000000 81 895 5 5 2098.3400000000 2099.1900000000 0.8500000000 380 3662 6.0000000000 1 1 2098.9500000000 114.8000000000 5 100 114.8000000000 False False 125 117 83 60 189 896 2136.3300000000 81 896 75 72 2134.5200000000 2136.7500000000 2.2300000000 394 4418 0.7804878048 19 41 2136.3300000000 1388.9892562569 72 100 398.3194444444 False False 224 533 61 723 131 360 194 106 359 851 338 190 102 580 787 616 305 631 96 282 341 953 54 561 437 182 930 680 741 139 227 491 1329 655 732 78 884 616 384 149 326 94 634 564 506 645 594 256 549 633 724 71 572 132 322 92 110 539 148 63 126 180 69 261 78 119 518 459 167 326 591 179 897 2142.3400000000 81 897 72 72 2141.6400000000 2144.3400000000 2.7000000000 395 4300 0.9328859060 18 149 2142.3100000000 15279.4055945965 72 100 13079.2361111111 False False 3269 19352 3667 30068 2849 6936 15184 10832 5569 34351 5316 2934 5497 25033 32897 10490 4799 25826 1561 8752 10407 35504 9784 18486 3131 5137 34633 30112 29310 2212 5161 19610 34501 25227 31223 1017 32612 11089 6024 1794 14580 4453 24128 9489 9272 11751 25626 10661 24555 25929 29939 3355 2396 23876 6906 4843 4907 7496 20762 3318 777 1732 7250 4136 1426 20959 6959 2184 4998 923 11369 8594 898 2159.1000000000 81 898 46 36 2157.1500000000 2159.9400000000 2.7900000000 400 4287 3.0000000000 1 1 2159.1000000000 146.6666666666 36 100 146.6666666666 False False 124 84 89 120 168 79 123 371 210 64 64 58 169 101 65 89 83 138 63 151 93 51 61 191 321 491 92 66 236 66 54 227 265 119 75 459 899 2181.1500000000 81 899 58 46 2179.9300000000 2181.9400000000 2.0100000000 402 4506 1.0000000000 1 3 2181.1000000000 299.0521033675 46 100 120.6739130434 False False 78 101 65 66 143 75 157 78 105 225 101 89 96 62 198 194 127 114 153 77 76 95 288 143 145 234 148 59 72 63 199 210 225 102 62 91 73 107 113 88 96 52 171 58 80 197 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 900 2200.0000000000 81 900 94 94 2199.7600000000 2200.4300000000 0.6700000000 411 5530 1.0000000000 18 47 2200.0000000000 1069.1100414085 94 100 2783.0425531914 False False 2861 3027 1668 2260 1517 4361 3444 3814 4392 3072 2035 5230 2072 4094 2380 3221 4267 2961 4487 4278 3566 2107 3499 3187 3382 2114 2473 3584 2118 1218 3723 1942 1949 2842 1167 2792 2345 2161 2687 2197 4752 4183 2211 2503 2985 4057 2050 1503 2591 2910 1924 1040 2407 3398 3466 4588 3280 2406 2034 1010 2145 3383 2759 2652 2027 3152 3031 1011 1954 3599 4588 2902 1582 2778 2315 2211 2596 3077 1198 2452 2202 2797 2963 4320 3833 1913 3096 2754 2005 1914 1618 4732 2563 1692 901 2210.2000000000 81 901 22 21 2209.1700000000 2212.8500000000 3.6800000000 417 6211 1.0000000000 1 1 2210.2000000000 69.5714285714 21 50 69.5714285714 False False 91 50 64 68 73 57 72 57 73 85 87 75 51 55 69 68 83 88 64 63 68 902 2225.0900000000 81 902 58 47 2224.3600000000 2226.1200000000 1.7600000000 420 4495 0.8000000000 2 5 2224.8800000000 176.7232270372 47 100 133.0851063829 False False 98 103 117 93 112 129 137 55 76 143 255 131 97 86 64 173 211 79 186 143 142 62 78 81 259 117 120 168 206 158 118 206 221 251 115 111 120 137 113 125 88 112 83 160 61 80 275 903 2231.9100000000 81 903 30 26 2230.9100000000 2232.9800000000 2.0700000000 423 4475 0.4545454545 9 11 2231.8300000000 169.2480984271 26 100 86.5769230769 False False 69 64 82 77 182 68 66 88 57 74 54 50 104 55 122 77 51 85 98 188 56 68 65 113 86 152 904 2244.2200000000 81 904 92 91 2241.5800000000 2245.7100000000 4.1300000000 427 3975 0.3750000000 9 16 2244.5400000000 385.7030792327 91 100 862.9340659340 False False 938 916 490 1059 495 1558 897 1014 1248 1958 696 1180 465 1049 906 983 1135 1049 964 1423 1014 749 1047 638 932 850 1049 656 765 389 1168 482 499 903 285 933 828 636 800 537 1243 1522 651 877 857 1376 500 432 764 844 468 923 1051 560 1288 902 561 903 998 805 1404 874 666 918 805 417 1076 1121 974 411 933 631 585 887 834 234 718 1116 663 530 1876 1478 773 836 706 473 589 299 1293 668 631 905 2247.1200000000 81 905 7 6 2246.7300000000 2248.3400000000 1.6100000000 428 6210 1.0000000000 1 1 2247.1200000000 159.3333333333 6 60 159.3333333333 False False 176 68 153 211 175 173 906 2265.5400000000 81 906 21 18 2264.2200000000 2267.4000000000 3.1800000000 432 3929 0.4444444444 2 9 2265.8100000000 176.6103383887 18 100 117.6111111111 False False 77 60 149 62 107 112 71 140 80 107 107 115 69 57 502 128 60 114 907 2273.4900000000 81 907 9 8 2272.7700000000 2274.4100000000 1.6400000000 435 5507 0.1904761904 16 21 2273.1400000000 131.1075508663 8 100 90.1250000000 False False 69 63 103 119 114 100 90 63 908 2286.1600000000 81 908 61 61 2284.7100000000 2288.4300000000 3.7200000000 438 4231 108.0000000000 1 1 2286.1600000000 19083.8524590164 61 100 19083.8524590164 False False 21196 13961 19290 18811 28056 25996 29641 16649 14992 23561 27972 29031 16544 8956 22638 18407 33590 31274 11523 4350 31877 20267 25289 13800 15868 13777 30016 18340 27548 5684 30477 28240 29181 9979 13679 17264 30526 29917 25441 18806 7464 16571 16091 22337 105 3657 16893 28229 15397 10052 5465 9902 8785 25853 10470 13550 30905 13839 25885 4826 25425 909 2291.3200000000 81 909 71 70 2290.6900000000 2295.1700000000 4.4800000000 438 4062 0.8023255813 13 86 2291.2600000000 10290.7626490405 70 100 3083.5285714285 False False 3636 1522 2014 75 60 2142 81 67 4106 2919 7170 1810 53 104 1481 2435 13933 5708 1606 878 2549 1941 5562 7028 1060 435 4301 2164 3530 2422 1708 1622 8585 2001 3338 624 3971 7923 4554 1018 1369 1757 7203 12430 15351 2104 752 58 1698 1809 2245 350 1824 95 76 6177 1654 1011 445 927 772 4548 1042 1442 9042 2313 3435 542 15167 73 910 2301.7600000000 81 910 63 53 2301.1600000000 2304.3800000000 3.2200000000 440 4695 18.0000000000 1 1 2301.7600000000 433.9622641509 53 100 433.9622641509 False False 637 110 140 89 179 181 202 1148 89 190 2265 1056 97 120 89 257 129 337 75 100 285 139 217 412 117 78 409 208 213 358 227 84 96 83 312 1845 2459 107 101 96 127 185 1067 83 79 110 984 205 84 1606 443 205 2486 911 2324.8600000000 81 911 6 5 2324.1000000000 2325.4000000000 1.3000000000 450 6209 1.0000000000 1 1 2324.8600000000 106.2000000000 5 100 106.2000000000 False False 176 55 58 113 129 912 2341.9000000000 81 912 7 5 2341.1800000000 2342.1900000000 1.0100000000 457 4635 32.0000000000 1 1 2341.9000000000 112.4000000000 5 100 112.4000000000 False False 132 116 70 91 153 913 2352.6200000000 81 913 49 40 2351.1900000000 2354.7300000000 3.5400000000 462 6208 1.0000000000 1 1 2352.6200000000 123.2250000000 40 100 123.2250000000 False False 53 67 342 106 140 84 79 115 172 128 61 112 178 160 68 121 160 64 94 174 68 84 140 121 69 59 61 147 148 163 54 81 118 241 80 254 156 66 182 159 914 2359.5800000000 81 914 80 75 2358.4200000000 2360.6900000000 2.2700000000 463 4780 5.6000000000 4 5 2359.5600000000 117.4062857632 75 100 146.2133333333 False False 189 81 209 56 195 92 196 145 93 190 287 62 123 147 215 220 262 230 193 291 149 159 131 137 94 91 54 135 73 223 77 115 179 79 246 95 87 170 184 81 140 69 111 182 238 378 137 120 108 135 161 162 114 73 91 138 77 225 119 90 153 91 65 143 143 88 185 82 90 234 105 58 378 109 139 915 2369.3500000000 81 915 5 5 2369.1400000000 2369.5200000000 0.3800000000 466 4738 0.7195121951 6 82 2369.3500000000 1355.9157880127 5 100 2145.0000000000 False False 2915 1883 1486 720 3721 916 2408.9700000000 81 916 6 6 2408.3800000000 2409.1900000000 0.8100000000 481 4531 0.8095238095 12 84 2409.0200000000 2236.1121362125 6 100 2614.0000000000 False False 3789 3282 2251 152 1432 4778 917 2411.6400000000 81 917 33 26 2410.7700000000 2412.6400000000 1.8700000000 481 6203 1.0000000000 1 2 2411.6200000000 155.2742863241 26 100 81.8461538461 False False 96 80 76 93 81 75 65 123 57 67 78 72 138 62 63 62 92 81 95 110 73 74 66 77 87 85 918 2414.6800000000 81 918 5 5 2414.3500000000 2414.8100000000 0.4600000000 481 4598 5.0000000000 1 1 2414.6800000000 253.0000000000 5 100 253.0000000000 False False 360 124 169 126 486 919 2432.1500000000 81 919 7 5 2431.5000000000 2433.6800000000 2.1800000000 487 6192 1.0000000000 1 1 2432.1500000000 100.8000000000 5 100 100.8000000000 False False 177 69 111 74 73 920 2437.0100000000 81 920 5 5 2436.3200000000 2437.3200000000 1.0000000000 489 6190 1.0000000000 1 1 2437.0100000000 184.4000000000 5 100 184.4000000000 False False 299 131 116 117 259 921 2439.7300000000 81 921 11 5 2438.4200000000 2440.3200000000 1.9000000000 490 6191 1.0000000000 1 1 2439.7300000000 202.8000000000 5 100 202.8000000000 False False 402 161 141 135 175 922 2443.7300000000 81 922 9 5 2443.0000000000 2444.6800000000 1.6800000000 491 6188 1.0000000000 1 2 2444.6000000000 128.0950165993 5 100 280.0000000000 False False 363 223 167 110 537 923 2446.5800000000 81 923 6 5 2445.9000000000 2446.9100000000 1.0100000000 491 6189 1.0000000000 1 1 2446.5800000000 364.8000000000 5 100 364.8000000000 False False 438 371 242 311 462 924 2453.8500000000 81 924 5 5 2453.1600000000 2454.1700000000 1.0100000000 491 6186 1.0000000000 1 1 2453.8500000000 211.8000000000 5 100 211.8000000000 False False 390 65 115 87 402 925 2458.5200000000 81 925 6 5 2457.5100000000 2459.2300000000 1.7200000000 492 6187 1.0000000000 1 1 2458.5200000000 2144.8000000000 5 100 2144.8000000000 False False 3629 2382 2163 1427 1123 926 2497.1400000000 81 926 6 6 2496.6500000000 2497.6600000000 1.0100000000 506 6179 1.0000000000 1 1 2497.1400000000 94.5000000000 6 67 94.5000000000 False False 123 53 80 111 92 108 927 2569.4800000000 81 927 11 10 2568.7600000000 2570.1700000000 1.4100000000 524 6181 2.0000000000 1 1 2569.4800000000 101.5000000000 10 60 101.5000000000 False False 151 127 68 64 61 225 59 120 77 63 928 2604.9700000000 81 928 90 75 2603.4700000000 2607.0000000000 3.5300000000 530 6160 0.4444444444 5 9 2604.8800000000 178.7563372525 75 100 126.7733333333 False False 166 123 68 258 201 137 158 275 221 172 104 141 135 93 133 204 100 110 210 64 101 132 109 99 59 64 207 75 164 73 65 99 277 250 129 123 224 55 60 110 79 65 64 204 224 103 51 146 65 117 64 129 111 83 92 121 139 122 56 76 117 91 66 92 70 79 210 235 239 99 86 63 227 93 82 929 2621.3000000000 81 929 97 88 2619.3100000000 2624.7500000000 5.4400000000 531 5081 5.6666666666 1 3 2621.5200000000 2958.1492574576 88 100 29904.1818181818 False False 31945 28584 17584 30341 31521 42483 38968 41758 38338 6048 44718 25564 40040 34145 42312 19934 22893 39069 40754 40819 34554 18130 44784 43008 42923 4151 37030 20162 33335 26324 3042 15441 44755 9300 34027 44119 20699 40829 18929 32390 32630 40794 11718 41311 30942 42638 20675 40804 36785 28348 36151 41311 40780 30939 37527 12806 38793 29972 27938 15174 14805 16495 24393 41170 43713 42559 42350 34790 19680 26025 20483 15482 5538 25203 4004 35769 41950 8554 37853 34313 27724 41986 18848 41695 9948 39206 41553 11693 930 2668.1200000000 81 930 24 23 2667.5300000000 2669.1300000000 1.6000000000 546 4936 0.4166666666 16 60 2668.1800000000 579.7707904582 23 100 265.7826086956 False False 105 500 361 206 390 216 69 236 128 473 121 82 104 98 185 665 68 67 854 149 809 66 161 931 2692.4500000000 81 931 28 23 2691.6900000000 2694.3800000000 2.6900000000 554 6168 0.1875000000 5 16 2692.3900000000 386.9784875918 23 100 166.0000000000 False False 197 252 129 262 114 84 235 81 105 76 280 88 122 225 89 387 97 320 326 123 61 105 60 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 932 2716.5000000000 81 932 5 5 2716.2100000000 2716.9600000000 0.7500000000 561 4902 0.8550724637 20 138 2716.5000000000 1327.7093206915 5 100 1330.2000000000 False False 1256 871 1077 639 2808 933 2721.9000000000 81 933 84 74 2720.9800000000 2723.8700000000 2.8900000000 562 4832 6.3333333333 6 6 2721.9600000000 100.0000000000 74 100 455.8648648648 False False 173 103 252 114 173 257 228 107 4492 199 270 82 85 191 169 178 326 151 196 187 234 396 2891 381 129 79 137 2433 483 83 165 388 141 132 733 171 433 465 471 250 162 125 237 405 103 138 189 126 101 219 162 258 112 58 133 77 214 94 167 106 157 68 2843 66 166 7696 70 97 103 96 200 146 210 102 934 2733.5600000000 81 934 32 27 2731.9200000000 2734.5400000000 2.6200000000 565 4810 3.3333333333 2 3 2733.5100000000 147.8057309237 27 100 180.2962962962 False False 210 100 265 199 75 212 505 85 59 75 108 85 59 93 65 91 135 55 493 548 142 251 59 55 309 454 81 935 2742.6800000000 81 935 5 5 2742.0700000000 2742.9100000000 0.8400000000 567 4866 0.7727272727 29 44 2742.4400000000 326.9723827129 5 100 348.8000000000 False False 311 228 287 168 750 936 2789.9600000000 81 936 88 82 2787.1000000000 2792.7000000000 5.6000000000 576 5255 1.0000000000 3 4 2789.9800000000 103.6303687947 82 100 207.6585365853 False False 306 122 67 106 416 308 207 236 599 380 105 230 284 247 199 143 247 361 135 245 405 152 108 240 138 177 391 144 82 88 65 259 100 187 84 451 402 114 241 154 525 116 147 128 146 78 58 123 384 112 466 216 247 55 211 154 139 214 215 111 126 202 324 225 157 78 65 184 140 90 184 149 107 481 459 230 214 133 64 432 119 95 937 2800.0000000000 81 937 94 94 2799.5700000000 2800.3400000000 0.7700000000 578 5699 0.9534883720 17 43 2800.0000000000 636.6237946262 94 100 1551.2127659574 False False 1792 1297 837 1200 442 2605 2395 2160 2204 2299 776 3056 1140 2291 1443 1904 2000 1495 2403 2629 2141 1327 2099 1814 1460 1584 1244 2170 708 633 2599 1099 992 1241 694 1636 990 921 1395 1104 2828 2564 1274 1399 1599 2640 1226 910 1346 1273 1134 683 1327 2253 1859 2789 1635 1117 1443 843 1285 1887 1253 1709 750 1752 1440 747 1468 1811 2382 1766 885 1503 1101 1170 1524 1419 634 1066 1169 1738 1777 2391 2598 1397 1505 1238 921 897 824 2794 1541 1111 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 938 2807.2600000000 81 938 5 5 2806.9900000000 2807.5500000000 0.5600000000 579 5267 0.7272727272 22 55 2807.0300000000 375.3733239699 5 100 684.8000000000 False False 880 406 398 480 1260 939 2833.1500000000 81 939 5 5 2832.5500000000 2833.3600000000 0.8100000000 585 5158 0.8395061728 30 162 2833.0900000000 2292.9193017078 5 100 3535.6000000000 False False 3609 1878 2686 1706 7799 940 2852.4300000000 81 940 13 9 2851.1700000000 2853.0400000000 1.8700000000 589 6149 0.3333333333 8 12 2852.3000000000 142.9605909045 9 83 90.7777777777 False False 64 93 70 81 157 108 102 52 90 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 941 2866.3000000000 81 941 5 5 2866.0900000000 2866.5200000000 0.4300000000 593 5203 0.7200000000 29 75 2866.2700000000 493.5865253620 5 100 591.8000000000 False False 619 297 432 317 1294 942 2887.8200000000 81 942 10 7 2886.8000000000 2888.4200000000 1.6200000000 597 6159 1.0000000000 1 1 2887.8200000000 84.0000000000 7 50 84.0000000000 False False 84 72 116 107 73 61 75 943 2914.3800000000 81 943 18 16 2913.1400000000 2915.0400000000 1.9000000000 602 6158 1.0000000000 1 1 2914.3800000000 79.6875000000 16 67 79.6875000000 False False 55 58 90 54 61 59 59 105 101 114 109 66 52 103 101 88 944 2963.3300000000 81 944 19 16 2962.4700000000 2964.2600000000 1.7900000000 612 6147 2.0000000000 1 1 2963.3300000000 84.3750000000 16 83 84.3750000000 False False 118 53 115 65 79 105 75 81 70 83 126 51 62 61 78 128 945 3085.7500000000 81 945 66 62 3084.1900000000 3088.0600000000 3.8700000000 638 5227 0.2105263157 1 19 3085.3200000000 378.4565325361 62 100 162.0161290322 False False 210 86 106 241 386 127 152 279 177 159 294 214 140 244 271 344 63 160 121 59 97 118 147 297 88 61 159 60 140 77 77 74 176 66 107 165 124 231 281 115 161 134 359 163 219 54 198 83 360 73 117 87 214 97 113 129 201 91 82 286 149 182 946 3200.0000000000 81 946 98 94 3198.9800000000 3200.7700000000 1.7900000000 663 5641 0.7878787878 16 33 3200.0000000000 379.9696131410 94 100 857.8723404255 False False 1384 414 398 401 111 2276 1174 732 871 1858 119 2188 703 814 1031 1141 763 728 861 1829 1303 956 1702 1329 486 1353 338 1425 189 202 1809 613 669 357 405 1161 298 232 479 674 2258 1960 559 806 659 1973 800 404 593 437 573 550 1006 1428 1170 2221 654 530 1003 683 878 1421 323 764 142 615 649 487 795 623 1111 976 385 706 615 570 705 470 235 345 287 1103 572 1399 2005 886 633 532 279 221 376 2011 1106 372 947 3346.8600000000 81 947 80 64 3344.2500000000 3350.0000000000 5.7500000000 697 5132 0.2878787878 19 66 3346.2800000000 1771.7788050161 64 100 380.5312500000 False False 92 105 436 82 357 130 190 2110 57 674 508 98 101 313 393 1037 148 473 175 97 120 529 295 84 81 1185 95 439 185 85 283 62 116 122 433 201 171 580 184 1012 1202 91 63 413 588 645 71 60 73 148 305 60 86 104 805 113 62 3811 275 386 100 62 851 142 948 3352.1400000000 81 948 5 5 3351.9500000000 3352.9300000000 0.9800000000 699 6138 1.0000000000 1 1 3352.1400000000 149.4000000000 5 60 149.4000000000 False False 105 71 107 52 412 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 949 3600.0000000000 81 949 102 94 3597.9500000000 3600.9600000000 3.0100000000 769 5661 0.8461538461 14 26 3600.0000000000 867.8723207370 94 100 670.3723404255 False False 1357 190 286 232 95 3035 727 401 355 2642 66 1341 616 383 1054 583 395 323 309 1017 1137 793 1465 1341 254 1830 125 1033 95 97 1397 490 585 141 336 913 134 146 297 600 2408 1593 317 528 364 2921 769 235 327 174 330 485 693 1033 871 2663 406 275 581 602 621 1708 180 414 82 348 383 402 610 262 500 490 248 412 347 400 284 233 143 196 127 984 283 1160 1671 641 370 290 125 85 254 1400 950 221 950 988.7600000000 82 950 27 25 988.1300000000 989.6400000000 1.5100000000 1 6139 1.0000000000 1 1 988.7600000000 97.2400000000 25 100 97.2400000000 False False 109 62 71 123 103 69 73 156 115 53 64 84 98 113 114 95 98 64 131 97 105 98 97 76 163 951 1000.0000000000 82 951 94 94 999.8100000000 1000.3700000000 0.5600000000 6 6141 0.6666666666 6 6 1000.0000000000 100.0000000000 94 100 689.2234042553 False False 619 698 596 725 686 899 1181 903 973 767 649 720 570 1042 552 1054 1017 718 1026 761 670 626 590 753 770 751 464 773 560 559 596 673 683 681 593 504 729 581 836 487 664 841 451 532 657 800 505 853 757 594 488 573 578 582 717 741 736 434 620 562 574 827 611 931 420 892 748 667 596 905 1165 478 751 698 500 490 501 845 616 522 573 715 859 1078 703 533 809 660 431 640 521 747 593 468 952 1014.2600000000 82 952 82 64 1013.0900000000 1015.3500000000 2.2600000000 10 6133 1.0000000000 1 1 1014.2600000000 90.3125000000 64 83 90.3125000000 False False 63 79 75 71 58 61 76 152 68 62 69 55 81 80 83 129 68 511 87 57 81 67 89 59 75 67 72 70 75 78 79 80 54 65 58 66 89 57 59 55 58 71 90 71 62 58 76 69 96 74 83 77 76 85 90 630 85 67 77 83 69 72 89 92 953 1031.2400000000 82 953 96 94 1030.7300000000 1031.8100000000 1.0800000000 15 6 0.3750000000 5 8 1031.1200000000 141.0321092695 94 100 297.5000000000 False False 343 260 383 229 351 437 412 344 409 210 226 366 283 347 230 309 327 341 352 412 368 243 299 292 314 128 245 352 355 319 316 132 231 406 212 423 395 325 168 232 480 341 339 277 296 249 129 121 265 425 284 125 172 456 431 322 196 316 275 132 264 339 331 305 274 257 383 97 301 369 357 308 126 335 251 330 292 266 237 305 161 354 514 148 379 272 310 452 349 202 186 429 265 260 954 1044.5600000000 82 954 12 7 1043.1100000000 1045.4600000000 2.3500000000 20 6136 2.0000000000 1 1 1044.5600000000 423.7142857142 7 100 423.7142857142 False False 406 56 1005 823 51 178 447 955 1053.6100000000 82 955 13 11 1052.2000000000 1055.1000000000 2.9000000000 20 6137 1.0000000000 1 1 1053.6100000000 72.0909090909 11 100 72.0909090909 False False 59 56 94 52 52 59 55 91 76 91 108 956 1060.6200000000 82 956 5 5 1060.5100000000 1060.9000000000 0.3900000000 21 26 27.0000000000 1 1 1060.6200000000 26070.2000000000 5 100 26070.2000000000 False False 24251 23116 24530 18645 39809 957 1080.2600000000 82 957 10 10 1079.5900000000 1080.7100000000 1.1200000000 25 6131 1.0000000000 1 1 1080.2600000000 65.4000000000 10 50 65.4000000000 False False 55 60 72 83 77 57 65 59 62 64 958 1090.9500000000 82 958 43 29 1089.2400000000 1092.5200000000 3.2800000000 27 52 2.5000000000 2 2 1090.3900000000 100.0000000000 29 100 102.7931034482 False False 91 66 301 65 101 55 86 65 136 64 175 60 57 90 86 97 67 85 88 80 64 75 56 95 177 55 385 54 105 959 1103.6700000000 82 959 25 19 1102.9100000000 1104.1300000000 1.2200000000 30 6132 1.0000000000 1 1 1103.6700000000 69.7894736842 19 83 69.7894736842 False False 51 62 61 69 59 55 58 85 83 68 61 65 153 68 81 53 63 53 78 960 1134.2400000000 82 960 14 12 1133.3000000000 1134.9400000000 1.6400000000 36 6267 1.0000000000 1 1 1134.2400000000 86.8333333333 12 60 86.8333333333 False False 144 57 58 66 63 62 183 77 56 134 59 83 961 1140.8400000000 82 961 5 5 1140.1700000000 1141.3400000000 1.1700000000 38 106 1.0000000000 38 43 1140.7500000000 155.4702982010 5 100 647.8000000000 False False 773 560 648 162 1096 962 1178.2800000000 82 962 37 33 1176.8800000000 1179.5200000000 2.6400000000 49 121 6.0000000000 1 2 1178.0600000000 719.0517188120 33 100 416.6060606060 False False 696 179 378 766 138 712 281 111 157 477 573 639 535 98 875 772 723 713 504 79 698 597 336 230 62 606 888 59 58 154 356 214 84 963 1187.8400000000 82 963 96 81 1186.9200000000 1188.7900000000 1.8700000000 51 6266 1.0000000000 1 1 1187.8400000000 95.6913580246 81 100 95.6913580246 False False 64 100 74 84 103 134 106 129 100 74 149 66 135 93 149 134 102 165 110 123 98 93 82 129 75 78 67 92 106 75 88 74 72 105 97 80 103 119 62 63 90 102 78 62 57 89 101 130 96 81 73 92 74 103 124 145 64 63 93 116 117 77 104 84 62 83 79 88 82 94 124 124 119 91 128 89 73 73 62 126 87 964 1192.6900000000 82 964 85 68 1191.3300000000 1194.3200000000 2.9900000000 52 6270 1.0000000000 1 1 1192.6900000000 125.6470588235 68 100 125.6470588235 False False 112 212 82 68 158 156 78 94 141 63 132 88 97 73 184 96 151 108 83 94 163 150 110 92 126 230 97 83 82 167 100 212 119 114 244 82 155 72 183 150 151 106 207 140 117 155 209 76 177 75 69 147 154 180 93 138 119 147 84 75 70 84 156 124 66 108 145 171 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 965 1200.0000000000 82 965 94 94 1199.8100000000 1200.2300000000 0.4200000000 53 6037 0.8750000000 8 8 1200.0000000000 100.0000000000 94 100 2838.6595744680 False False 2343 3084 2162 2422 2165 3675 4021 3634 4478 2708 2905 3825 1970 4591 1918 4526 4414 3007 3951 3555 3112 2117 2873 3364 3779 2502 2093 3405 2207 2109 2635 2321 2370 2765 2185 2232 3090 2167 3538 2181 3466 3599 2339 2422 2492 3330 2323 2678 2812 2620 2047 2310 2403 3094 3340 3193 3352 2211 2264 2156 2168 3442 2951 3305 2045 3654 3138 2122 2317 3394 4659 2102 2957 2471 1920 2232 2273 3138 2270 2499 2730 2603 3513 4033 3156 2008 3542 2600 2316 2375 2067 3139 2583 2262 966 1206.0800000000 82 966 25 20 1205.0600000000 1206.6400000000 1.5800000000 56 6269 1.0000000000 1 1 1206.0800000000 90.2000000000 20 83 90.2000000000 False False 62 63 184 84 135 109 60 82 101 104 64 59 113 90 51 60 69 122 75 117 967 1210.0000000000 82 967 8 8 1209.4100000000 1210.8500000000 1.4400000000 56 6268 1.0000000000 1 1 1210.0000000000 81.7500000000 8 40 81.7500000000 False False 67 72 65 76 68 134 90 82 968 1217.8300000000 82 968 7 7 1217.5400000000 1218.7100000000 1.1700000000 57 6265 1.0000000000 1 1 1217.8300000000 76.1428571428 7 33 76.1428571428 False False 59 58 59 134 96 61 66 969 1253.4200000000 82 969 43 38 1252.8100000000 1254.4200000000 1.6100000000 71 218 7.0000000000 1 1 1253.4200000000 145.9736842105 38 100 145.9736842105 False False 126 82 78 77 200 242 91 86 141 181 63 98 152 141 284 119 79 204 173 112 299 223 81 105 167 267 251 163 75 112 173 130 88 68 90 191 210 125 970 1259.3600000000 82 970 84 76 1258.6500000000 1259.9000000000 1.2500000000 72 5978 0.7500000000 4 4 1259.3400000000 100.0000000000 76 100 99.4868421052 False False 81 82 59 77 127 89 102 113 317 65 91 54 126 127 116 68 114 107 75 65 115 81 81 174 92 79 98 301 82 108 67 72 76 101 87 68 64 97 76 74 85 72 57 92 108 94 76 85 112 112 56 83 114 68 103 119 65 69 67 64 147 81 93 192 98 77 367 148 73 81 71 64 63 109 61 87 971 1263.3000000000 82 971 46 44 1262.6200000000 1263.7700000000 1.1500000000 73 5405 3.0000000000 1 1 1263.3000000000 122.3181818181 44 100 122.3181818181 False False 119 102 58 177 85 128 62 94 263 68 94 216 66 222 151 89 84 82 149 94 60 97 223 247 114 62 227 130 100 118 88 59 224 58 80 66 81 165 140 101 145 195 135 64 972 1272.4200000000 82 972 59 56 1271.4900000000 1273.5100000000 2.0200000000 76 259 1.6666666666 2 3 1272.3500000000 118.8150849731 56 100 686.6785714285 False False 101 584 370 2639 1002 433 65 105 92 695 503 76 146 1106 433 888 2033 123 214 904 172 992 120 643 1254 1014 998 2828 4008 101 1110 67 733 2589 616 868 381 563 176 929 102 94 456 151 220 138 58 145 99 613 188 252 123 2410 659 72 973 1274.9900000000 82 973 5 5 1274.5600000000 1275.1800000000 0.6200000000 77 234 1.0000000000 1 3 1275.5300000000 100.0000000000 5 100 215.2000000000 False False 279 177 125 223 272 974 1292.7900000000 82 974 7 6 1292.4100000000 1293.0000000000 0.5900000000 84 6011 1.6000000000 5 5 1292.7800000000 100.0000000000 6 33 149.3333333333 False False 130 90 72 83 177 344 975 1296.2800000000 82 975 32 30 1295.7400000000 1296.9100000000 1.1700000000 85 311 0.3928571428 8 28 1296.2800000000 642.4815334491 30 100 419.0333333333 False False 777 91 360 821 140 670 299 104 143 710 556 698 492 90 944 403 585 511 372 73 651 623 278 270 56 616 516 231 332 159 976 1300.7200000000 82 976 33 30 1300.2100000000 1302.3100000000 2.1000000000 89 355 0.8000000000 4 5 1302.0300000000 100.0000000000 30 100 107.4333333333 False False 54 92 82 178 103 298 84 93 55 81 162 99 85 169 98 71 68 71 130 64 64 146 141 76 66 57 160 237 85 54 977 1309.9500000000 82 977 85 80 1309.4700000000 1311.0600000000 1.5900000000 90 286 3.0000000000 1 1 1309.9500000000 150.6500000000 80 100 150.6500000000 False False 219 214 138 176 221 66 184 281 179 128 66 123 99 249 257 98 103 271 297 100 121 109 71 133 61 231 60 147 126 201 114 172 317 97 155 128 147 78 240 63 72 101 80 79 145 120 92 101 89 183 60 176 166 287 156 190 101 119 241 67 294 165 229 202 172 80 133 242 74 222 83 169 277 170 66 151 53 71 109 225 978 1324.0000000000 82 978 89 88 1323.2500000000 1325.4100000000 2.1600000000 97 6262 1.0000000000 1 1 1324.0000000000 527.0795454545 88 100 527.0795454545 False False 536 517 595 292 452 1057 876 910 936 303 236 620 437 575 280 514 602 463 599 967 660 322 1004 585 603 101 184 971 453 344 451 273 728 272 723 781 411 448 378 1516 665 656 198 493 498 178 259 741 454 67 188 1173 803 652 532 426 308 312 833 733 397 259 286 656 552 592 1052 368 644 336 525 251 216 203 333 635 686 122 746 240 631 898 496 128 171 1038 498 280 979 1335.6200000000 82 979 5 5 1335.5800000000 1335.7600000000 0.1800000000 103 431 56.0000000000 1 1 1335.6200000000 858.0000000000 5 100 858.0000000000 False False 1240 897 714 537 902 980 1346.2700000000 82 980 73 68 1345.7300000000 1346.8100000000 1.0800000000 110 387 0.5000000000 5 8 1346.3000000000 112.2068516258 68 100 193.0882352941 False False 109 218 521 153 364 479 446 122 107 174 387 141 174 65 123 161 137 69 67 350 291 79 118 131 78 317 94 98 56 146 191 83 97 196 123 72 383 113 151 197 78 177 120 125 142 93 728 83 218 299 95 452 833 231 184 160 159 116 125 135 85 77 205 140 104 173 252 160 981 1349.8500000000 82 981 75 72 1349.1400000000 1350.9000000000 1.7600000000 111 6066 2.0000000000 1 1 1349.8500000000 156.5555555555 72 100 156.5555555555 False False 159 119 115 251 303 227 337 80 101 135 114 225 65 171 199 88 177 264 180 70 91 193 161 258 102 66 109 66 182 199 137 73 120 83 411 157 136 97 105 79 206 106 94 281 229 177 158 98 71 81 272 195 131 65 69 176 136 174 388 102 140 72 131 80 170 182 171 162 275 78 289 108 982 1352.7800000000 82 982 64 60 1352.1400000000 1353.6600000000 1.5200000000 112 6263 1.0000000000 1 1 1352.7800000000 111.7833333333 60 100 111.7833333333 False False 86 103 123 84 221 125 108 173 90 103 75 59 89 127 148 100 66 120 149 153 100 69 131 62 195 161 84 108 109 261 138 104 95 115 167 109 123 122 73 59 66 116 119 57 100 162 115 63 97 57 88 66 115 77 137 114 150 54 168 99 983 1367.3400000000 82 983 17 14 1366.1000000000 1368.5300000000 2.4300000000 118 6264 1.0000000000 1 1 1367.3400000000 68.4285714285 14 50 68.4285714285 False False 59 62 54 75 57 79 60 67 70 70 115 61 58 71 984 1373.4300000000 82 984 83 80 1372.3500000000 1374.2500000000 1.9000000000 118 6247 1.0000000000 1 1 1373.4300000000 170.8000000000 80 100 170.8000000000 False False 169 143 166 100 146 259 244 244 274 93 190 166 185 74 174 178 128 177 271 206 95 117 182 225 63 246 363 147 212 101 203 90 327 279 146 151 144 400 168 198 70 149 112 225 116 312 230 116 196 130 138 114 199 223 105 69 62 178 146 186 343 122 169 120 150 105 83 105 188 165 62 223 102 225 237 160 56 297 130 102 985 1379.1100000000 82 985 69 61 1377.8100000000 1380.2900000000 2.4800000000 120 6248 1.0000000000 1 1 1379.1100000000 103.6393442622 61 100 103.6393442622 False False 74 65 68 54 228 118 130 111 66 111 77 80 59 57 94 83 70 177 104 69 86 123 94 145 75 58 65 109 128 138 63 240 106 78 75 74 113 67 202 151 117 63 60 103 125 108 75 102 182 61 84 66 102 146 89 102 99 128 77 247 101 986 1385.8200000000 82 986 28 25 1385.2600000000 1386.7000000000 1.4400000000 123 6245 1.0000000000 1 1 1385.8200000000 84.0800000000 25 67 84.0800000000 False False 65 116 65 55 63 62 100 91 80 93 79 236 67 80 73 69 57 68 64 109 81 74 60 65 130 987 1393.6600000000 82 987 49 38 1392.5600000000 1396.0000000000 3.4400000000 126 6246 1.0000000000 1 1 1393.6600000000 103.3421052631 38 100 103.3421052631 False False 60 188 117 90 101 108 70 81 143 90 70 101 163 147 97 96 77 126 64 242 73 85 150 82 120 77 94 79 67 111 57 65 66 81 132 61 107 189 988 1409.0400000000 82 988 16 15 1408.4800000000 1409.4400000000 0.9600000000 131 6252 1.0000000000 1 1 1409.0400000000 63.2666666666 15 50 63.2666666666 False False 61 68 52 77 64 62 59 60 60 82 59 61 53 60 71 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 989 1418.8200000000 82 989 94 94 1418.4600000000 1419.1100000000 0.6500000000 135 6257 1.0000000000 4 8 1418.8200000000 1080.6200608287 94 100 528.7978723404 False False 447 479 737 601 471 524 645 532 498 574 696 944 575 560 528 369 573 689 661 500 426 467 500 635 669 578 464 827 343 487 479 445 398 573 327 363 631 371 592 305 761 531 573 456 637 932 612 632 419 523 552 562 630 683 659 808 480 516 381 559 592 396 623 417 393 445 338 504 541 615 614 605 620 454 358 381 439 436 305 335 486 399 589 614 443 455 385 594 409 595 403 670 525 340 990 1428.5600000000 82 990 97 92 1428.1200000000 1428.9600000000 0.8400000000 138 6250 2.0000000000 1 1 1428.5600000000 148.3913043478 92 100 148.3913043478 False False 123 129 108 220 125 163 202 203 168 188 157 204 153 149 135 120 144 182 245 152 102 110 125 189 205 168 113 208 109 135 117 111 184 98 130 164 77 163 102 240 176 156 93 191 244 181 169 117 161 143 147 192 191 177 212 155 134 123 167 156 82 168 128 91 127 100 163 182 167 166 112 163 126 113 102 118 98 69 97 140 211 201 126 129 113 182 101 133 114 192 146 87 991 1445.3200000000 82 991 17 15 1444.4500000000 1445.8300000000 1.3800000000 144 496 9.6666666666 1 3 1445.6500000000 424.9638284913 15 100 469.0666666666 False False 58 759 59 57 50 364 274 66 90 72 60 83 4414 565 65 992 1455.5500000000 82 992 94 94 1455.2200000000 1455.9800000000 0.7600000000 149 6238 1.0000000000 4 11 1455.5800000000 421.7848793397 94 100 2069.1808510638 False False 1652 1588 1476 2784 2167 1860 2805 2282 1940 2899 2996 3879 2611 1753 2040 1375 1817 2793 3160 1542 1403 1632 1849 2356 2794 2099 2449 3476 1372 2048 1597 1991 1400 2256 1228 1346 2822 1301 2249 1159 3064 1766 2357 1672 2724 4012 2908 2111 1453 1768 2086 1861 2835 2966 2598 3388 1692 1944 1337 1896 2588 1296 2832 1442 1464 1365 1148 1843 2438 2474 2034 2537 2044 1603 1207 1302 1476 1293 1005 1192 2701 1469 2502 3336 1604 2031 1307 2189 1266 2626 1583 2765 2581 1276 993 1463.3200000000 82 993 79 65 1462.3900000000 1464.8800000000 2.4900000000 150 562 20.0000000000 1 2 1463.4300000000 1012.0684574892 65 100 448.8000000000 False False 69 142 2021 678 695 2456 91 2454 139 162 418 78 1060 425 505 87 100 336 63 97 188 1131 186 267 597 663 408 477 67 148 1014 182 476 543 214 132 54 75 542 345 197 130 218 416 349 555 62 1029 167 815 181 808 1629 193 96 81 332 99 115 174 87 62 94 107 1391 994 1477.3900000000 82 994 85 85 1476.6300000000 1478.2600000000 1.6300000000 156 736 0.8803418803 87 117 1477.3100000000 274.3724840747 85 100 702.1176470588 False False 1575 870 802 427 180 1672 873 1227 327 520 229 116 1931 152 788 775 217 442 1967 874 1411 605 550 266 164 590 846 742 191 917 474 391 1116 526 1301 845 586 346 834 201 967 380 631 323 1485 688 121 198 1043 502 431 802 474 476 284 836 354 599 575 731 809 71 174 2009 293 1241 724 1116 1057 1230 314 1269 208 1516 77 305 1778 939 355 1254 474 709 280 172 540 995 1500.0000000000 82 995 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 11 31 1500.0000000000 1634.8463207077 94 100 3954.3510638297 False False 3959 4274 3363 3163 2744 5965 5050 5455 7265 4350 3628 5295 2551 6867 3094 5291 6125 3853 5773 5758 5181 3236 3994 4279 4944 2398 3521 4762 3329 2423 4318 2980 3296 3853 2425 3672 3702 3612 4435 2935 5058 5108 2856 3726 3728 4451 2817 2388 4396 3616 2919 1689 3280 4191 4436 4059 4718 3371 3206 1676 2974 4828 3931 4576 3114 4878 4149 1722 2886 4783 7338 3598 2108 4406 3300 3671 3695 4891 2497 3769 4256 4191 4199 6019 5432 2653 4904 3542 3473 2685 2843 4505 3860 3226 996 1509.2400000000 82 996 7 7 1509.0200000000 1509.7300000000 0.7100000000 165 6244 1.0000000000 1 1 1509.2400000000 72.5714285714 7 50 72.5714285714 False False 58 92 91 83 63 52 69 997 1513.7800000000 82 997 8 5 1513.5300000000 1514.6900000000 1.1600000000 166 660 0.7551020408 35 49 1513.8300000000 180.5330679053 5 100 490.8000000000 False False 929 822 236 174 293 998 1522.5000000000 82 998 110 84 1521.7800000000 1525.1000000000 3.3200000000 170 689 0.3333333333 4 6 1522.6800000000 401.5971817136 84 100 233.9285714285 False False 185 128 76 134 127 236 152 158 2336 304 141 167 200 82 81 101 147 241 246 160 114 138 142 291 1373 322 213 58 96 800 131 334 234 245 114 168 165 395 166 181 127 266 237 189 155 160 84 102 366 172 214 138 150 94 139 144 158 88 93 94 191 65 82 186 107 142 140 179 82 127 75 161 897 193 1246 247 183 170 163 251 88 222 110 91 999 1528.6500000000 82 999 83 80 1528.1000000000 1529.5700000000 1.4700000000 171 854 0.9411764705 32 34 1528.5800000000 145.0164646981 80 100 307.1500000000 False False 305 321 132 312 128 361 95 365 321 409 309 208 364 159 206 373 221 392 519 580 152 250 342 501 588 320 95 174 470 103 404 390 218 267 318 863 488 211 172 405 780 402 205 215 108 348 782 322 386 348 226 152 294 628 349 147 75 125 398 78 194 617 188 206 277 209 120 255 112 349 359 435 491 253 234 290 150 353 172 129 1000 1539.6900000000 82 1000 14 12 1539.2100000000 1540.7500000000 1.5400000000 174 6222 1.0000000000 1 1 1539.6900000000 73.5000000000 12 83 73.5000000000 False False 63 73 63 101 92 56 74 121 63 68 56 52 1001 1544.3100000000 82 1001 5 5 1544.2300000000 1544.5500000000 0.3200000000 179 6020 0.9000000000 2 10 1544.3400000000 494.0933746421 5 100 634.2000000000 False False 1102 450 439 437 743 1002 1554.2100000000 82 1002 73 65 1553.4000000000 1555.0800000000 1.6800000000 184 827 2.0000000000 1 1 1554.2100000000 106.3076923076 65 100 106.3076923076 False False 83 135 85 86 258 100 155 70 100 71 182 114 81 94 81 129 71 78 154 94 92 60 68 101 158 108 56 98 112 115 112 72 209 109 96 76 68 182 81 110 99 91 134 104 97 121 70 91 69 68 142 74 57 152 110 136 61 71 221 81 114 106 145 128 64 1003 1562.8700000000 82 1003 23 20 1562.3100000000 1563.9700000000 1.6600000000 187 6223 1.0000000000 1 1 1562.8700000000 77.5500000000 20 83 77.5500000000 False False 61 72 73 76 69 59 90 86 73 64 93 96 98 74 65 98 91 89 51 73 1004 1571.1900000000 82 1004 86 81 1570.4700000000 1572.0300000000 1.5600000000 191 1122 11.0000000000 1 1 1571.1900000000 1211.1851851851 81 100 1211.1851851851 False False 95 118 397 267 370 433 64 415 442 23204 275 167 709 203 300 124 176 520 187 108 236 300 368 309 11846 509 127 136 161 12598 92 241 206 500 119 317 156 251 128 320 65 224 292 280 97 297 426 224 466 479 334 251 325 352 120 503 83 142 132 150 139 355 263 328 246 109 101 70 91 9762 199 65 21697 150 238 362 163 208 99 375 350 1005 1583.5400000000 82 1005 28 23 1583.1700000000 1584.0600000000 0.8900000000 197 1040 19.0000000000 1 1 1583.5400000000 133.3913043478 23 100 133.3913043478 False False 124 122 134 61 190 180 152 105 93 219 96 144 239 128 100 145 108 205 119 138 74 100 92 1006 1601.5600000000 82 1006 25 22 1599.4300000000 1602.6100000000 3.1800000000 206 966 2.0000000000 1 1 1601.5600000000 156.2272727272 22 100 156.2272727272 False False 78 140 76 170 66 160 89 168 211 75 273 266 207 61 279 121 285 85 261 106 139 121 1007 1613.4700000000 82 1007 61 54 1612.3300000000 1614.3100000000 1.9800000000 210 6231 2.0000000000 1 1 1613.4700000000 309.3148148148 54 100 309.3148148148 False False 300 123 147 100 72 59 567 471 125 230 580 321 53 126 283 754 560 138 72 424 263 706 154 205 93 599 711 763 642 766 121 88 80 807 453 572 157 143 98 223 111 54 429 148 66 100 351 101 516 221 813 484 99 61 1008 1626.0800000000 82 1008 5 5 1625.6500000000 1626.3700000000 0.7200000000 220 6219 1.0000000000 1 1 1626.0800000000 132.8000000000 5 67 132.8000000000 False False 121 84 91 251 117 1009 1629.1100000000 82 1009 48 47 1628.2800000000 1629.9900000000 1.7100000000 220 1259 0.8400000000 62 125 1629.1000000000 1836.7643759771 47 100 1985.0425531914 False False 2771 75 635 533 3769 4133 2285 544 5555 4632 1616 425 5186 281 59 84 445 2185 190 949 6046 2870 1308 212 6043 4231 3817 72 540 542 440 6304 363 83 1380 305 375 4704 285 66 271 3902 2498 2161 977 6398 752 1010 1632.5800000000 82 1010 14 12 1631.9000000000 1634.0300000000 2.1300000000 221 6220 0.3333333333 1 6 1632.4600000000 134.4842506447 12 80 733.6666666666 False False 3379 73 78 1968 81 1658 96 61 82 67 50 1211 1011 1645.3600000000 82 1011 14 12 1644.9200000000 1645.8200000000 0.9000000000 228 1388 6.0000000000 1 1 1645.3600000000 1304.5000000000 12 100 1304.5000000000 False False 64 6056 105 69 1375 1883 68 136 133 140 1369 4256 1012 1663.5900000000 82 1012 5 5 1663.5700000000 1663.7000000000 0.1300000000 236 1145 0.7777777777 20 63 1663.6800000000 1942.5039509698 5 100 3110.6000000000 False False 4035 2664 1919 2915 4020 1013 1667.2000000000 82 1013 45 44 1666.4800000000 1669.5200000000 3.0400000000 236 1150 3.7142857142 4 7 1667.1000000000 1777.1470216102 44 100 625.7954545454 False False 122 96 135 1469 2117 145 141 915 142 186 235 1429 2158 448 152 999 201 107 1161 914 759 2422 2120 121 97 2146 643 1686 91 202 82 57 141 146 56 75 199 79 92 92 597 1365 921 74 1014 1700.6000000000 82 1014 15 14 1700.1100000000 1700.8000000000 0.6900000000 248 1527 0.4285714285 17 21 1700.6400000000 150.3395526934 14 100 115.5000000000 False False 57 245 80 215 151 72 53 65 78 139 245 84 69 64 1015 1706.7200000000 82 1015 17 15 1706.2600000000 1707.2800000000 1.0200000000 250 6221 1.0000000000 1 1 1706.7200000000 101.1333333333 15 100 101.1333333333 False False 55 85 97 128 200 59 86 57 75 74 57 77 248 68 151 1016 1710.9600000000 82 1016 111 92 1710.0500000000 1713.5700000000 3.5200000000 251 6212 1.0000000000 1 1 1710.9600000000 184.6630434782 92 100 184.6630434782 False False 207 175 81 200 103 286 219 213 213 110 210 317 125 238 325 199 208 192 272 292 174 156 257 144 247 160 92 180 123 155 190 135 169 206 90 219 167 165 184 86 367 273 133 202 231 342 142 96 197 219 69 72 128 273 138 301 199 127 245 182 155 192 204 135 161 201 86 186 288 151 97 156 110 79 212 209 178 221 165 159 230 183 293 166 192 221 102 165 63 297 95 217 1017 1722.6800000000 82 1017 31 27 1722.1200000000 1723.6400000000 1.5200000000 256 1419 5.6000000000 4 5 1722.6700000000 570.3477850166 27 100 327.3333333333 False False 74 2299 84 68 59 117 116 1109 72 56 898 75 133 73 172 56 93 107 177 68 70 663 1853 105 116 55 70 1018 1734.4200000000 82 1018 5 5 1734.1800000000 1734.5100000000 0.3300000000 259 1806 0.3157894736 7 19 1734.4200000000 547.9939695660 5 100 831.4000000000 False False 1791 582 534 283 967 1019 1747.7600000000 82 1019 84 63 1746.5100000000 1748.7400000000 2.2300000000 265 6213 1.0000000000 1 1 1747.7600000000 141.5555555555 63 100 141.5555555555 False False 95 71 73 136 134 616 90 201 101 107 71 251 63 79 107 117 207 236 159 63 90 240 175 71 88 113 93 121 224 79 133 351 72 51 133 75 185 256 302 79 98 90 113 75 135 82 158 97 66 61 101 77 143 63 109 463 95 278 66 55 260 177 148 1020 1750.5900000000 82 1020 5 5 1750.3800000000 1750.9200000000 0.5400000000 266 6216 3.0000000000 1 1 1750.5900000000 280.0000000000 5 100 280.0000000000 False False 430 280 212 94 384 1021 1755.1800000000 82 1021 17 17 1754.5400000000 1755.6700000000 1.1300000000 269 1691 0.5000000000 3 4 1755.0500000000 105.7023221555 17 67 78.0588235294 False False 101 58 98 123 64 62 66 61 114 54 83 62 83 105 66 60 67 1022 1766.3200000000 82 1022 42 36 1765.6400000000 1767.9300000000 2.2900000000 272 6218 1.0000000000 1 2 1766.3400000000 160.3006407074 36 83 95.3055555555 False False 58 93 79 70 64 59 89 93 159 71 103 194 119 64 67 112 113 67 76 123 126 59 67 70 144 63 89 65 102 88 158 73 89 105 91 169 1023 1776.7400000000 82 1023 9 9 1776.5300000000 1777.5000000000 0.9700000000 276 1614 0.5483870967 4 31 1775.0500000000 667.4063671316 9 100 6006.2222222222 False False 14685 60 57 8440 6658 55 9742 14308 51 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 1024 1790.5600000000 82 1024 20 15 1790.1000000000 1792.0100000000 1.9100000000 280 2179 0.6533333333 27 75 1791.4600000000 1967.6596928644 15 100 4532.6666666666 False False 64 86 79 17757 60 11150 10581 57 68 72 84 108 10522 17240 62 1025 1800.0000000000 82 1025 94 94 1799.8000000000 1800.1400000000 0.3400000000 283 5781 1.0000000000 9 28 1800.0000000000 1084.1582169918 94 100 4832.4468085106 False False 4361 4637 3439 3556 3159 6308 6487 5849 7045 8576 4685 6479 4072 6861 3662 6125 6303 4504 7802 6346 5295 3369 5100 4921 5592 3876 6389 6247 3527 3136 4933 4227 3554 4338 2728 4062 4176 3694 4732 3461 6671 5834 3722 4105 4660 6584 4187 3444 4718 4207 3886 2668 3838 5663 5951 6648 5211 4144 3937 2753 3249 5285 4454 5217 3389 5089 4671 2543 4016 5879 7575 4339 3370 4324 3854 3949 4276 5373 3214 4136 6679 4798 5689 13467 5841 3823 4598 4776 3716 3651 3254 7176 4269 3867 1026 1804.8000000000 82 1026 85 84 1803.3700000000 1806.5100000000 3.1400000000 284 2055 1.6666666666 4 9 1804.7700000000 559.8059475216 84 100 1517.5595238095 False False 2832 2974 1006 3896 409 2158 99 950 1637 328 388 2525 199 1395 300 1543 3510 3210 334 3475 3149 1312 1288 482 997 361 2461 227 991 245 2304 1348 1260 3529 1257 2021 759 2475 1123 3036 476 747 1258 756 244 1309 973 364 2796 912 257 342 3224 750 1315 3159 3266 2949 1150 470 970 2833 441 3779 302 2179 2945 2084 1551 1063 679 2531 3090 257 416 3371 2938 233 2383 297 664 174 281 1504 1027 1813.5600000000 82 1027 87 87 1812.1700000000 1814.2100000000 2.0400000000 287 1865 2.8000000000 3 5 1813.5700000000 274.7634155620 87 100 2317.1954022988 False False 2071 1455 1385 3483 3937 2573 3446 2463 2858 84 2478 3618 2487 2342 3666 252 3425 3642 2613 3526 3968 1647 2438 2459 2413 152 2479 3178 3899 1056 101 1860 2619 150 4109 2879 1278 2358 1409 2528 1776 2464 1020 2452 2588 2396 2074 2690 3574 4250 2497 2535 2550 1929 3126 143 4179 3872 3100 213 654 872 1744 3960 3289 3359 3774 1694 1458 2217 1412 1583 85 1770 2188 4367 135 2366 3933 3475 2377 2136 2372 1188 2512 2317 147 1028 1816.9700000000 82 1028 41 37 1815.3500000000 1818.9700000000 3.6200000000 287 1867 1.2500000000 2 4 1817.4800000000 613.4546411157 37 100 1962.2162162162 False False 2316 3471 2885 2050 126 1671 2621 3156 2763 2764 1517 1937 1617 75 1950 94 1600 2064 273 2770 2388 2792 3888 2493 1845 2659 2067 3719 1757 2354 3070 107 96 1549 317 2154 1627 1029 1830.3800000000 82 1029 5 5 1829.3700000000 1830.7200000000 1.3500000000 292 6300 1.0000000000 1 1 1830.3800000000 194.2000000000 5 80 194.2000000000 False False 291 176 51 166 287 1030 1835.6000000000 82 1030 6 6 1835.5300000000 1835.6800000000 0.1500000000 294 1829 0.7282608695 5 92 1835.6200000000 646.1307650592 6 100 6705.6666666666 False False 15234 6040 5508 59 2080 11313 1031 1840.1700000000 82 1031 88 75 1839.3000000000 1841.1900000000 1.8900000000 296 2605 23.0000000000 1 1 1840.1700000000 1036.8400000000 75 100 1036.8400000000 False False 70 107 136 180 89 153 226 225 129 27574 72 223 215 127 109 164 146 218 155 176 81 132 148 190 8824 222 183 152 66 8665 65 210 97 199 381 79 76 114 533 71 253 142 125 146 180 82 94 339 258 153 117 117 150 199 409 91 67 145 159 201 85 73 71 2903 106 110 18570 159 81 229 274 87 414 121 71 1032 1848.3500000000 82 1032 7 7 1847.9900000000 1849.0000000000 1.0100000000 301 2500 0.7187500000 5 32 1848.2400000000 3259.0767779455 7 100 3466.8571428571 False False 72 8560 2567 3004 102 1912 8051 1033 1850.8700000000 82 1033 87 83 1849.8700000000 1851.8600000000 1.9900000000 301 2495 0.4640000000 38 125 1851.0500000000 7635.3857340651 83 100 1388.0000000000 False False 1904 412 182 179 247 666 195 748 262 330 2274 335 344 254 76 6195 3577 292 904 522 3090 817 2096 76 81 406 151 9852 183 79 8539 1453 493 225 10001 199 6795 129 7914 703 358 250 741 209 82 1819 7059 3926 330 442 296 83 85 339 251 194 77 323 165 289 5275 185 438 247 313 253 142 128 460 851 2318 186 167 440 88 57 4815 1708 173 216 5729 364 153 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 1034 1860.4300000000 82 1034 87 86 1859.6100000000 1861.1400000000 1.5300000000 304 2385 0.4844720496 18 161 1860.5200000000 9153.3826634213 86 100 1833.5697674418 False False 2634 492 208 216 303 834 233 857 269 2852 375 112 2894 427 450 306 74 8419 4314 99 352 1255 623 4028 2198 2614 93 104 550 1452 127 12970 208 120 10900 1976 671 284 12482 251 8625 160 11348 906 471 311 889 206 78 2202 8610 5999 354 568 382 109 115 349 315 223 108 389 215 336 7010 238 515 255 377 306 210 145 561 1770 2806 226 3208 482 92 6236 2026 260 186 7279 394 211 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 1035 1866.0100000000 82 1035 8 7 1865.6600000000 1866.6900000000 1.0300000000 305 2318 0.8727272727 59 110 1865.8400000000 422.3248950802 7 100 902.0000000000 False False 85 1458 1238 724 56 1014 1739 1036 1871.3200000000 82 1036 15 14 1870.8100000000 1872.8800000000 2.0700000000 307 6299 1.0000000000 1 1 1871.3200000000 110.0000000000 14 100 110.0000000000 False False 177 58 72 71 138 178 65 72 99 86 62 179 221 62 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 1037 1876.8100000000 82 1037 92 88 1876.2900000000 1877.6000000000 1.3100000000 308 3174 0.7454545454 31 55 1876.8000000000 8244.0266705105 88 100 1327.0568181818 False False 1232 362 279 174 268 668 545 788 361 4262 189 80 1961 210 274 224 52 122 4946 3005 80 198 498 643 2310 2755 1828 94 264 329 1993 291 9131 372 98 7816 1044 327 171 9282 126 6625 75 5476 560 191 144 903 154 74 1416 5449 2233 191 429 419 94 125 360 385 212 67 142 573 298 5614 105 493 216 249 266 72 136 715 2911 2294 497 4400 398 238 75 4400 1514 116 128 4918 354 425 1038 1881.9000000000 82 1038 32 28 1881.0000000000 1883.6500000000 2.6500000000 311 3064 0.4814814814 60 81 1881.8200000000 477.6980265365 28 100 225.4642857142 False False 289 88 144 74 248 555 394 68 85 174 100 63 63 189 66 83 95 87 59 488 560 546 146 321 181 377 239 531 1039 1893.5600000000 82 1039 28 25 1892.9700000000 1894.0700000000 1.1000000000 313 3296 0.5652173913 20 23 1893.5800000000 157.8775267644 25 100 137.9600000000 False False 304 113 132 71 97 107 110 74 93 178 55 144 74 106 81 577 113 468 108 61 80 83 70 92 58 1040 1900.0000000000 82 1040 94 94 1899.7800000000 1900.2400000000 0.4600000000 314 5485 0.9500000000 9 40 1900.0000000000 2135.8862722964 94 100 6870.4574468085 False False 7137 6514 4283 5389 4446 8948 9944 9677 10149 9434 6411 9347 6306 10132 5439 8315 9379 6705 11516 10262 7606 4720 8027 7747 9057 4551 7146 9141 5097 4123 7162 5699 5130 7316 3457 6073 6505 5792 7301 4641 9088 8633 5562 5484 7686 9128 5766 4286 6203 6648 5384 2977 5766 8244 9441 10079 7442 6094 5321 3236 5053 7779 6867 7201 4827 6740 6684 3166 5656 8530 11980 6496 4452 6259 5328 5846 5946 7406 3846 5842 8523 7233 8078 11902 8556 5098 7534 7488 5297 5123 4061 10876 6438 5220 1041 1909.8300000000 82 1041 43 40 1908.8200000000 1910.8900000000 2.0700000000 315 3385 1.7500000000 5 8 1909.2200000000 495.4617150194 40 100 179.4750000000 False False 81 157 953 95 84 109 51 60 151 78 115 88 1416 67 539 75 130 77 77 85 108 85 118 129 91 148 61 103 157 80 123 65 68 66 435 71 540 87 82 74 1042 1917.4900000000 82 1042 11 11 1917.1700000000 1918.5600000000 1.3900000000 316 2704 0.7500000000 1 4 1917.6000000000 237.2626178938 11 100 578.7272727272 False False 125 314 166 1866 1137 199 171 285 118 492 1493 1043 1920.9000000000 82 1043 34 28 1919.9200000000 1921.7200000000 1.8000000000 316 2687 2.6666666666 2 3 1920.8300000000 228.5827172716 28 100 114.7142857142 False False 158 114 107 85 68 97 93 87 58 64 111 83 201 77 99 59 381 79 127 425 87 87 102 77 57 97 59 73 1044 1927.8000000000 82 1044 32 28 1926.7400000000 1929.6600000000 2.9200000000 322 2779 0.6500000000 20 20 1927.7900000000 199.2063348748 28 100 101.5714285714 False False 190 76 70 90 65 66 54 90 91 78 53 94 52 78 91 79 94 79 380 60 115 416 56 74 54 75 62 62 1045 1932.5200000000 82 1045 11 11 1931.8800000000 1933.2200000000 1.3400000000 323 6307 1.0000000000 1 1 1932.5200000000 67.4545454545 11 33 67.4545454545 False False 112 64 77 52 56 62 63 55 65 60 76 1046 1940.2500000000 82 1046 84 82 1939.1600000000 1940.7500000000 1.5900000000 326 2854 25.0000000000 1 1 1940.2500000000 656.0243902439 82 100 656.0243902439 False False 151 192 175 1005 432 362 681 854 289 271 1020 1004 579 354 602 73 161 1247 1403 365 300 269 1073 907 1552 277 1629 212 270 180 229 1864 369 1534 125 1030 151 2829 136 1315 147 1685 1822 1293 355 1209 618 861 1874 1105 1244 212 830 594 291 1258 108 68 133 178 339 712 331 591 189 158 508 198 220 454 208 584 208 390 245 281 925 246 1155 167 1448 881 1047 1944.4800000000 82 1047 8 8 1943.9500000000 1945.2700000000 1.3200000000 327 3007 0.4166666666 3 12 1946.2300000000 276.3435864454 8 100 293.2500000000 False False 88 592 390 252 76 81 257 610 1048 1950.2500000000 82 1048 10 10 1949.9700000000 1951.2100000000 1.2400000000 328 5502 0.4000000000 2 5 1950.3500000000 108.7684386231 10 33 78.7000000000 False False 64 122 53 76 58 79 76 57 121 81 1049 1959.4500000000 82 1049 11 10 1959.1200000000 1960.3300000000 1.2100000000 332 5934 2.0000000000 1 1 1959.4500000000 426.9000000000 10 100 426.9000000000 False False 1719 94 636 527 94 57 56 183 830 73 1050 1978.4500000000 82 1050 7 7 1978.0300000000 1979.3200000000 1.2900000000 336 6301 1.0000000000 1 1 1978.4500000000 64.7142857142 7 60 64.7142857142 False False 67 105 56 55 61 59 50 1051 1984.3600000000 82 1051 5 5 1984.0400000000 1984.8500000000 0.8100000000 338 3765 96.0000000000 1 1 1984.3600000000 221.6000000000 5 100 221.6000000000 False False 321 214 109 131 333 1052 1987.1000000000 82 1052 7 7 1986.5400000000 1987.8900000000 1.3500000000 338 6305 1.0000000000 1 1 1987.1000000000 77.1428571428 7 50 77.1428571428 False False 65 94 98 60 60 77 86 1053 1990.5200000000 82 1053 5 5 1990.0000000000 1990.8800000000 0.8800000000 339 6304 4.0000000000 1 1 1990.5200000000 191.6000000000 5 100 191.6000000000 False False 274 77 90 296 221 1054 1997.4000000000 82 1054 32 28 1996.9700000000 1999.0200000000 2.0500000000 341 3856 9.0000000000 1 1 1997.4000000000 573.7857142857 28 100 573.7857142857 False False 120 73 3962 150 73 144 95 64 60 1338 63 1451 65 60 126 102 69 96 96 79 93 132 54 4592 2724 73 61 51 1055 2045.8600000000 82 1055 90 75 2045.0100000000 2047.1800000000 2.1700000000 359 6306 1.0000000000 1 1 2045.8600000000 117.5200000000 75 100 117.5200000000 False False 129 112 99 185 129 133 142 222 104 169 178 106 129 124 87 166 141 75 67 157 105 130 67 200 72 112 63 134 59 120 53 155 69 106 114 63 202 179 90 147 158 79 181 97 76 128 65 177 106 97 113 116 95 91 94 102 148 147 92 74 78 113 104 83 112 95 111 238 144 81 127 93 81 82 142 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 1056 2079.1200000000 82 1056 89 88 2078.2700000000 2080.3200000000 2.0500000000 374 3443 0.7272727272 77 99 2079.0900000000 233.7640477203 88 100 1147.6250000000 False False 618 542 1978 773 2847 3657 814 1273 3458 2239 934 1158 670 583 3109 249 716 1162 1354 942 918 403 1171 900 1175 2242 1379 420 303 1475 2479 799 1428 82 723 1359 394 1000 383 2172 604 990 235 1281 1742 785 512 957 3432 575 1479 1086 1476 629 807 174 631 734 953 198 1815 508 530 336 3597 894 3225 2806 463 716 617 283 91 790 980 688 1059 2409 1277 301 550 1042 420 674 226 1569 3432 132 1057 2091.7000000000 82 1057 63 49 2090.2700000000 2092.6100000000 2.3400000000 378 3610 1.0000000000 1 2 2091.7200000000 123.8940450185 49 100 112.1632653061 False False 94 68 93 91 121 120 194 63 123 87 68 67 148 160 79 85 155 189 67 172 146 67 272 159 148 71 94 85 164 160 109 59 75 77 62 87 122 149 96 76 57 78 72 125 65 179 81 225 92 1058 2098.4800000000 82 1058 6 5 2097.8800000000 2098.8300000000 0.9500000000 380 6311 1.0000000000 1 1 2098.4800000000 79.2000000000 5 100 79.2000000000 False False 84 88 68 62 94 1059 2136.3200000000 82 1059 72 72 2135.7800000000 2136.7900000000 1.0100000000 394 4418 0.7804878048 13 41 2136.3300000000 2026.3181850121 72 100 578.8333333333 False False 333 751 103 968 79 220 534 288 548 1235 490 301 146 886 1106 943 414 876 175 451 469 1466 802 640 73 215 1272 996 1184 215 344 726 1922 927 1070 118 1307 892 538 204 471 122 859 799 707 938 926 333 780 839 1142 83 114 797 194 480 136 179 775 194 160 180 311 388 170 765 638 243 478 85 919 244 1060 2142.3000000000 82 1060 72 72 2141.6700000000 2144.3400000000 2.6700000000 395 4307 11.0000000000 1 12 2142.3200000000 6751.2920197021 72 100 17886.9722222222 False False 4339 27408 5190 40408 3895 9632 21814 15610 8257 45258 7422 4226 7595 35136 43233 15064 6501 34883 2167 11847 14109 48883 13251 25322 4315 6907 46451 39971 41613 3072 7388 26034 49274 32584 41468 1434 44649 14580 8245 2374 19694 6290 32815 12890 12622 15666 36025 14696 32479 34676 41846 4586 3439 32181 10117 7274 6575 10492 28217 4523 1065 2360 9690 5772 1947 29860 9636 3033 6971 1283 15318 12015 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 1061 2192.7800000000 82 1061 22 17 2191.9300000000 2193.2800000000 1.3500000000 409 6317 0.5000000000 13 20 2192.8800000000 499.5806681637 17 100 326.2941176470 False False 52 549 64 1045 120 1978 63 98 71 62 86 79 59 84 347 723 67 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1062 2200.0000000000 82 1062 94 94 2199.8800000000 2200.2900000000 0.4100000000 411 5530 1.0000000000 9 47 2200.0000000000 2395.3373468090 94 100 6237.4680851063 False False 6202 6760 3681 5042 3195 9679 7865 8599 10534 7705 5091 11316 4543 9451 5396 7348 9724 6699 9910 9439 7942 4482 7863 7198 7846 4305 6139 7756 4626 2982 8280 4344 4397 6504 2604 6092 5493 5016 5942 4554 10212 9396 4724 5357 6438 8812 4513 3428 5858 6496 4446 2259 5375 7366 7562 9773 7548 5385 4620 2287 4763 7580 6203 6183 4442 7279 6437 2228 4322 8200 10394 6605 3361 6271 5097 4824 5743 6943 2563 5585 5804 6188 6614 10134 8283 4272 6954 6065 4320 4321 3435 10537 5993 3980 1063 2221.4500000000 82 1063 9 9 2220.8400000000 2222.1500000000 1.3100000000 419 6315 2.0000000000 1 1 2221.4500000000 90.8888888888 9 83 90.8888888888 False False 63 93 101 89 62 89 94 119 108 1064 2224.8700000000 82 1064 56 50 2224.0300000000 2225.8700000000 1.8400000000 420 4499 8.0000000000 1 1 2224.8700000000 159.3400000000 50 100 159.3400000000 False False 108 137 156 111 176 172 163 102 113 178 315 127 123 69 88 238 230 104 207 165 181 84 85 93 324 134 143 188 273 181 70 82 125 225 285 334 133 146 125 174 117 195 114 134 64 115 230 83 114 334 1065 2231.8400000000 82 1065 34 31 2231.0700000000 2232.5200000000 1.4500000000 423 6309 1.0000000000 1 1 2231.8400000000 102.7096774193 31 100 102.7096774193 False False 77 66 93 99 95 75 92 189 94 76 61 104 115 79 87 90 57 134 85 122 156 234 70 72 83 59 97 162 64 88 209 1066 2241.8000000000 82 1066 5 5 2241.2900000000 2242.0900000000 0.8000000000 427 6308 1.0000000000 1 1 2241.8000000000 118.8000000000 5 100 118.8000000000 False False 169 79 76 168 102 1067 2244.8100000000 82 1067 87 86 2242.8500000000 2245.6500000000 2.8000000000 427 3953 0.8695652173 15 92 2244.8500000000 8290.8598162956 86 100 1852.3139534883 False False 1138 1617 1439 6379 998 2148 153 2651 3244 1422 5686 1550 915 2022 169 3441 5860 2365 1574 4280 609 3071 1679 3286 158 1899 2959 79 757 875 2795 5031 2362 823 1273 1287 4881 1522 2284 373 2781 2365 1422 116 550 2453 1152 5252 2329 1937 2125 1957 1168 146 5277 4571 7290 171 722 459 1439 73 1766 1552 1116 70 2076 1459 1579 710 518 60 758 162 1800 86 1258 121 3041 1550 836 1091 277 2462 2022 120 1068 2289.7600000000 82 1068 127 63 2284.0200000000 2293.3100000000 9.2900000000 438 4067 0.9178082191 84 146 2286.2100000000 593.5026620137 63 100 2518.6349206349 False False 2815 1809 2481 2507 161 3832 3355 4105 2159 1960 3201 3852 3678 2129 1158 2993 2357 4729 4380 1403 566 4136 2676 3559 1786 2036 1829 4706 2307 3709 729 4182 4296 4060 1241 1789 2192 4417 4102 4133 2548 907 2133 2035 2939 425 2148 4020 2061 1252 684 1218 1140 78 3537 185 1348 1793 4808 1787 3510 498 4105 1069 2304.3000000000 82 1069 52 44 2300.8900000000 2305.8100000000 4.9200000000 441 6310 1.0000000000 1 1 2304.3000000000 170.1136363636 44 100 170.1136363636 False False 94 63 103 113 96 863 66 166 84 79 265 199 52 83 113 323 168 372 83 94 111 219 91 88 66 234 200 320 67 80 87 76 75 99 67 54 66 422 111 746 151 70 211 295 1070 2341.7600000000 82 1070 5 5 2341.6400000000 2342.2400000000 0.6000000000 457 4626 9.5000000000 1 4 2341.8300000000 157.4150584679 5 100 300.0000000000 False False 385 311 117 225 462 1071 2353.7300000000 82 1071 7 5 2353.1800000000 2354.4200000000 1.2400000000 462 5609 0.2142857142 20 28 2352.9600000000 150.6666333221 5 100 127.2000000000 False False 162 118 68 117 171 1072 2408.7000000000 82 1072 6 5 2407.5600000000 2409.5600000000 2.0000000000 481 4553 2.0000000000 1 1 2408.7000000000 218.4000000000 5 100 218.4000000000 False False 233 259 113 149 338 1073 2471.5300000000 82 1073 5 5 2470.8900000000 2472.3400000000 1.4500000000 497 6334 0.4000000000 5 5 2471.5300000000 100.0000000000 5 100 224.8000000000 False False 350 203 168 79 324 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 1074 2571.9900000000 82 1074 83 79 2570.9800000000 2572.6500000000 1.6700000000 524 4972 0.6666666666 5 6 2571.9500000000 196.0347683675 79 100 211.6962025316 False False 125 230 399 68 247 727 149 588 565 66 177 205 305 126 73 58 191 245 107 151 387 456 159 337 81 98 301 222 197 109 154 201 78 200 175 306 174 141 79 163 132 65 122 409 321 353 223 185 212 250 118 101 262 99 118 72 196 104 375 236 121 505 188 277 140 83 281 66 233 115 494 61 114 209 131 84 246 462 141 1075 2604.3000000000 82 1075 10 10 2603.5700000000 2605.2600000000 1.6900000000 530 6333 1.0000000000 1 1 2604.3000000000 64.8000000000 10 33 64.8000000000 False False 67 79 69 67 68 66 61 61 54 56 1076 2621.3800000000 82 1076 98 88 2619.1600000000 2624.8500000000 5.6900000000 531 5036 21.0000000000 1 1 2621.3800000000 2717.3636363636 88 100 2717.3636363636 False False 2756 2601 1529 2240 2902 3865 3785 3674 3337 571 4280 2350 3670 3169 3611 1750 2016 3356 3941 3656 3049 1532 4112 4012 4423 358 3504 1778 2958 2270 252 1301 4073 735 3002 4015 1764 3652 1702 2781 2865 3833 1010 3801 3273 4172 1845 3849 3440 2748 3486 3944 4029 2782 3253 1139 3720 2772 2672 1256 1206 1388 2212 3595 4301 3777 3711 3075 1762 2329 1766 1349 512 2178 377 3248 4100 775 3306 3067 2543 3887 1645 3664 870 3537 3707 1020 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 1077 2716.3600000000 82 1077 5 5 2716.0200000000 2716.9300000000 0.9100000000 561 4902 0.8550724637 76 138 2716.5000000000 441.7070097756 5 100 442.4000000000 False False 430 289 359 209 925 1078 2722.0600000000 82 1078 10 9 2721.3100000000 2722.4100000000 1.1000000000 562 4830 2.8666666666 13 15 2722.0100000000 281.3051523243 9 100 207.3333333333 False False 359 241 160 54 90 67 62 226 607 1079 2789.1000000000 82 1079 39 33 2786.9600000000 2791.0100000000 4.0500000000 576 6335 1.0000000000 1 1 2789.1000000000 94.9090909090 33 50 94.9090909090 False False 67 144 96 73 151 102 72 67 67 107 93 111 74 68 97 67 122 127 65 135 91 127 68 101 64 58 118 50 152 123 66 90 119 1080 2800.0000000000 82 1080 94 94 2799.7100000000 2800.3400000000 0.6300000000 578 5699 0.9534883720 9 43 2800.0000000000 1243.1314279671 94 100 3028.9574468085 False False 3545 2559 1605 2325 884 5154 4778 4260 4395 4593 1532 5996 2146 4543 2732 4056 4004 2985 4602 5061 3991 2443 4150 3552 2919 3131 2465 4171 1428 1208 4762 2114 1925 2244 1370 3181 2004 1637 2652 2035 5488 4937 2577 2812 3091 5069 2419 1993 2476 2515 2135 1271 2919 4318 3664 5364 3234 2338 2756 1598 2595 3637 2408 3371 1512 3432 2742 1416 2813 3741 4701 3423 1780 2988 2194 2359 2995 2758 1247 2076 2374 3280 3300 5038 5006 2557 3063 2434 1799 1749 1589 5245 2999 1990 1081 2833.1700000000 82 1081 6 6 2832.8900000000 2834.0200000000 1.1300000000 585 5158 0.8395061728 90 162 2833.0900000000 741.8956013689 6 100 954.1666666666 False False 1080 641 867 50 570 2517 1082 2866.2700000000 82 1082 5 5 2865.6200000000 2866.8600000000 1.2400000000 593 5202 10.7500000000 4 4 2866.2200000000 100.0000000000 5 100 129.8000000000 False False 108 72 92 76 301 1083 3200.0000000000 82 1083 95 94 3199.3700000000 3200.5100000000 1.1400000000 663 5641 0.7878787878 9 33 3200.0000000000 711.8186071270 94 100 1591.4787234042 False False 2452 798 645 781 247 4213 2071 1429 1619 3317 333 3972 1317 1595 2117 1971 1531 1294 1665 3366 2552 1748 3067 2344 864 2507 552 2496 345 384 3486 1148 1217 623 744 2150 565 500 928 1292 4116 3589 1109 1507 1163 3941 1451 822 1011 796 1067 934 1801 2617 2191 3965 1198 907 1742 1245 1611 2710 536 1483 339 1295 1233 865 1633 1070 2129 1844 690 1407 1078 1065 1348 856 486 704 523 2045 1112 2733 3553 1750 1025 926 577 421 742 3727 2013 653 1084 3345.5000000000 82 1084 14 12 3344.3900000000 3346.9200000000 2.5300000000 697 5137 0.6800000000 18 25 3345.6700000000 167.8653285116 12 83 122.6666666666 False False 51 200 88 74 106 137 63 99 148 77 357 72 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 1085 3600.0000000000 82 1085 103 94 3598.5300000000 3601.6700000000 3.1400000000 769 5661 0.8461538461 9 26 3600.0000000000 1535.5824322879 94 100 1191.9255319148 False False 2364 350 471 391 112 5339 1299 707 820 4772 121 2377 1110 657 1855 1060 681 565 593 1991 1971 1417 2549 2463 433 3247 262 1888 160 153 2450 862 994 267 536 1707 248 244 515 1027 4329 2821 598 818 613 5213 1373 492 549 365 580 817 1290 1858 1475 4773 632 486 1043 1053 1167 3212 305 744 165 620 642 686 1075 389 1008 883 377 711 720 684 491 456 263 298 232 1746 526 2059 2934 1152 569 402 286 180 398 2338 1753 364 1086 984.7400000000 83 1086 34 28 983.4200000000 985.2300000000 1.8100000000 1 6332 1.0000000000 1 1 984.7400000000 108.8928571428 28 67 108.8928571428 False False 98 123 92 82 98 143 154 111 130 120 139 92 63 115 136 96 84 82 123 126 65 126 97 108 105 116 127 98 1087 988.5500000000 83 1087 12 8 987.2900000000 989.3200000000 2.0300000000 1 6331 1.0000000000 1 1 988.5500000000 67.3750000000 8 33 67.3750000000 False False 62 54 80 55 84 65 80 59 1088 1000.0000000000 83 1088 94 94 999.8100000000 1000.1900000000 0.3800000000 6 6278 1.0000000000 1 1 1000.0000000000 1977.5744680851 94 100 1977.5744680851 False False 1439 1785 1805 1768 1892 2576 3309 2294 2666 2227 1632 1717 1790 2998 1329 3146 2897 1648 2947 1904 1504 1802 1937 1813 2367 2188 1025 2285 1814 1666 1596 1707 1936 1645 1810 1878 2167 1634 2287 1319 2234 2364 920 1384 1692 2523 1697 2243 2406 1931 1499 2039 1583 1641 1826 2332 2194 1177 1642 1644 1780 2591 1844 2689 1577 2303 1945 1904 1702 2605 3193 1594 2216 1834 1407 1575 1255 2506 1738 1597 1913 1982 2152 3131 2393 1602 2684 2060 1287 1803 1562 2336 2148 1864 1089 1005.9400000000 83 1089 40 35 1005.5200000000 1006.7300000000 1.2100000000 7 6279 1.0000000000 1 1 1005.9400000000 73.0285714285 35 67 73.0285714285 False False 72 70 67 73 92 113 80 97 101 73 55 59 58 80 78 71 76 79 62 68 73 84 58 63 51 85 66 75 68 60 66 76 60 65 82 1090 1015.1100000000 83 1090 190 91 1012.2800000000 1023.0400000000 10.7600000000 10 6280 1.0000000000 1 1 1015.1100000000 111.1868131868 91 100 111.1868131868 False False 128 184 73 72 69 134 105 176 137 90 70 104 134 82 66 97 110 87 121 93 94 109 104 124 95 99 81 79 85 101 98 169 57 70 122 144 88 137 120 122 100 133 203 89 135 113 131 99 67 84 117 90 95 168 105 127 121 79 105 132 170 175 123 69 58 151 109 120 105 93 153 88 152 100 100 74 118 139 131 113 125 82 58 123 180 77 58 74 134 205 138 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 1091 1031.4100000000 83 1091 94 94 1030.9900000000 1031.8400000000 0.8500000000 15 5 0.9473684210 10 19 1031.4200000000 359.9222988260 94 100 1058.4574468085 False False 1174 1050 1422 765 1166 1720 1513 1431 1672 742 658 1186 934 1325 807 1206 1241 1052 1189 1550 1405 864 1024 1201 1196 439 730 1469 1225 955 1013 467 800 1424 834 1525 1573 1023 950 1005 1889 1290 1118 752 967 910 489 386 800 1443 953 450 609 1611 1419 1179 1054 1104 989 348 846 1479 1272 1066 777 864 1389 407 1141 1303 1788 925 397 1175 877 1169 831 791 784 918 508 1278 1415 579 1346 766 1223 1540 1173 538 648 1684 1053 860 1092 1044.4200000000 83 1092 12 10 1043.2100000000 1045.6500000000 2.4400000000 20 6135 0.4000000000 5 5 1044.1200000000 100.0000000000 10 100 161.7000000000 False False 55 168 55 69 442 427 70 50 220 61 1093 1060.7000000000 83 1093 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 16 46 1060.6400000000 3656.5067057263 5 100 12831.6000000000 False False 11916 12874 12571 9142 17655 1094 1089.8300000000 83 1094 36 31 1086.9900000000 1092.3300000000 5.3400000000 27 52 2.5000000000 1 2 1090.3900000000 101.0623727829 31 100 112.0000000000 False False 81 82 71 372 87 72 72 84 96 78 79 202 277 73 53 74 64 61 72 75 64 65 81 60 57 225 68 470 102 78 77 1095 1103.6800000000 83 1095 70 59 1102.7300000000 1104.4000000000 1.6700000000 30 6277 1.0000000000 1 1 1103.6800000000 85.3728813559 59 100 85.3728813559 False False 59 54 92 80 66 54 119 100 76 92 83 58 92 53 108 88 112 66 57 73 80 62 93 97 55 81 85 141 67 73 53 81 60 65 97 72 78 94 145 98 82 66 60 82 80 68 102 104 107 120 114 68 90 126 94 73 99 85 158 1096 1131.2600000000 83 1096 25 20 1130.0500000000 1132.1700000000 2.1200000000 36 6274 1.0000000000 1 1 1131.2600000000 70.7500000000 20 83 70.7500000000 False False 56 66 61 63 92 127 70 70 68 73 68 62 60 58 51 59 74 76 59 102 1097 1140.8400000000 83 1097 5 5 1140.0700000000 1141.3800000000 1.3100000000 38 106 1.0000000000 24 43 1140.7500000000 354.3094608075 5 100 1468.4000000000 False False 1754 1229 1452 388 2519 1098 1146.8900000000 83 1098 26 21 1145.2600000000 1147.9500000000 2.6900000000 40 6275 1.0000000000 1 1 1146.8900000000 77.7619047619 21 50 77.7619047619 False False 160 54 58 77 68 54 94 90 74 69 157 61 58 62 66 63 79 63 74 77 75 1099 1157.7300000000 83 1099 18 13 1156.3400000000 1158.5100000000 2.1700000000 41 6276 1.0000000000 1 1 1157.7300000000 75.3076923076 13 67 75.3076923076 False False 62 53 51 59 80 83 60 121 73 81 108 89 59 1100 1162.0600000000 83 1100 44 39 1161.2100000000 1162.7400000000 1.5300000000 42 6271 1.0000000000 1 1 1162.0600000000 76.3589743589 39 100 76.3589743589 False False 134 94 88 107 98 99 65 69 81 73 66 65 69 107 68 59 69 99 84 73 59 68 69 72 62 65 73 94 54 79 85 71 65 67 82 64 66 56 60 1101 1178.3500000000 83 1101 34 31 1177.0100000000 1179.3700000000 2.3600000000 49 114 0.7333333333 19 30 1178.2800000000 1062.7582458333 31 100 606.3225806451 False False 975 96 560 1145 140 991 365 123 201 670 793 886 732 112 1280 1124 1038 991 756 70 1068 814 419 288 78 845 1267 172 467 233 97 1102 1187.8400000000 83 1102 6 6 1187.6000000000 1188.0100000000 0.4100000000 51 6272 1.0000000000 1 1 1187.8400000000 58.5000000000 6 33 58.5000000000 False False 57 56 64 57 59 58 1103 1192.7200000000 83 1103 108 85 1191.6400000000 1194.5300000000 2.8900000000 52 6273 0.5000000000 4 6 1192.6700000000 142.6898464478 85 100 248.2470588235 False False 253 515 113 158 105 105 115 88 420 193 186 319 128 83 173 190 92 201 128 369 296 337 322 146 92 220 167 356 347 101 292 177 317 572 241 97 114 420 326 494 253 327 644 97 147 397 204 496 421 168 194 546 335 320 382 126 480 83 230 81 438 120 50 356 365 404 293 351 289 58 76 359 256 130 71 119 222 341 238 115 122 88 154 396 391 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 1104 1200.0000000000 83 1104 94 94 1199.8700000000 1200.1200000000 0.2500000000 53 6037 0.8750000000 4 8 1200.0000000000 266.3395536961 94 100 7552.5957446808 False False 5959 8207 5206 6743 5723 9831 10445 9794 11944 7363 8209 10288 5950 12104 5611 11518 11879 8240 10805 9501 7973 5438 7757 8950 9883 6684 5896 9442 5850 5555 7174 6174 5827 6902 5746 6238 8125 5685 9302 5870 9295 9478 6342 5807 6287 8627 6088 7273 7461 6942 5812 6146 6579 7706 8744 8802 8687 5789 5799 5921 5928 8814 8154 8928 5468 8673 7880 5622 6109 9070 12312 5843 7858 6455 5325 5921 6227 8453 5671 6210 7704 6626 9329 10838 9088 5529 9434 7149 6127 6533 5671 8558 6984 6077 1105 1236.7600000000 83 1105 100 83 1235.3300000000 1237.6600000000 2.3300000000 67 6284 1.0000000000 1 1 1236.7600000000 94.8674698795 83 100 94.8674698795 False False 86 112 65 54 140 95 103 148 129 119 120 100 95 117 95 94 106 112 113 68 103 147 123 109 181 123 63 123 86 111 84 112 59 102 62 84 145 72 80 94 101 69 92 94 72 63 59 90 104 67 102 107 68 62 75 122 101 92 60 106 81 63 113 130 80 74 98 95 92 74 94 82 96 114 109 76 95 65 69 59 116 79 80 1106 1242.8700000000 83 1106 6 5 1242.5200000000 1243.1900000000 0.6700000000 68 6285 1.0000000000 1 1 1242.8700000000 94.4000000000 5 60 94.4000000000 False False 56 126 85 72 133 1107 1253.5500000000 83 1107 50 45 1252.8000000000 1254.1800000000 1.3800000000 71 196 0.3750000000 5 8 1253.5300000000 129.9731660508 45 100 121.4222222222 False False 106 89 63 72 71 149 213 86 90 131 165 73 59 111 135 111 258 64 107 71 69 204 128 101 299 213 77 123 166 228 133 162 84 104 136 112 62 81 63 68 56 95 170 177 129 1108 1259.3400000000 83 1108 94 94 1258.9300000000 1259.6400000000 0.7100000000 72 5975 0.7586206896 29 29 1259.3800000000 100.0000000000 94 100 334.6063829787 False False 304 282 243 216 237 468 327 367 438 1231 192 372 177 427 226 410 388 258 336 429 346 285 259 401 288 298 698 379 244 142 355 998 275 287 231 328 222 227 229 253 377 409 196 302 265 361 223 260 360 293 233 225 218 319 350 356 337 227 292 203 164 400 209 381 257 342 391 259 205 339 433 275 224 282 266 271 312 456 262 297 704 342 309 1323 484 201 310 258 257 248 262 365 252 234 1109 1263.2200000000 83 1109 70 63 1262.4800000000 1263.9400000000 1.4600000000 73 5357 0.8000000000 2 5 1263.1300000000 100.0000000000 63 100 142.6507936507 False False 179 67 84 142 69 97 93 238 112 87 155 73 73 154 374 100 116 122 313 92 332 67 184 131 78 111 122 87 196 120 74 84 113 291 322 168 98 64 62 304 173 160 68 164 63 115 68 74 72 331 90 95 129 92 138 250 224 93 121 195 277 64 183 1110 1271.9700000000 83 1110 27 27 1271.5500000000 1273.0400000000 1.4900000000 76 260 0.8000000000 1 5 1271.7700000000 784.1240481941 27 100 303.9259259259 False False 149 725 273 86 205 289 127 501 217 216 259 191 287 193 509 1176 281 216 723 154 106 121 165 279 61 585 112 1111 1275.8000000000 83 1111 98 94 1274.7800000000 1277.8300000000 3.0500000000 77 6283 1.0000000000 1 1 1275.8000000000 423.1063829787 94 100 423.1063829787 False False 522 489 164 550 420 1078 1013 624 463 1461 240 200 305 509 409 748 516 312 608 207 165 433 276 413 686 451 395 216 305 389 231 900 393 247 322 352 528 213 641 353 572 341 180 178 653 946 423 400 528 299 124 265 249 236 186 620 683 147 197 309 372 472 427 557 120 446 622 266 150 389 826 159 290 712 105 167 181 263 129 395 477 319 228 1670 438 234 677 480 137 448 98 212 506 517 1112 1290.6000000000 83 1112 20 18 1290.1100000000 1291.0900000000 0.9800000000 83 237 0.5000000000 4 4 1290.6600000000 100.0000000000 18 83 98.6666666666 False False 67 67 60 125 171 77 98 168 68 81 120 59 102 73 109 100 101 130 1113 1292.7800000000 83 1113 10 10 1292.3200000000 1293.0000000000 0.6800000000 84 6011 1.6000000000 2 5 1292.7800000000 212.8352073945 10 50 216.3000000000 False False 220 193 147 185 405 80 82 693 69 89 1114 1296.1900000000 83 1114 38 38 1295.8800000000 1296.8700000000 0.9900000000 85 309 0.8181818181 4 11 1296.3100000000 256.7664886191 38 100 661.2105263157 False False 1591 124 72 196 743 1683 324 58 1307 569 237 292 1369 1154 1250 988 217 1668 905 1139 1031 697 121 952 1063 544 522 145 1212 1039 110 68 114 82 460 639 280 161 1115 1300.7600000000 83 1115 90 87 1300.1400000000 1302.2500000000 2.1100000000 89 355 0.8000000000 1 5 1302.0300000000 783.4485354537 87 100 422.5862068965 False False 535 613 1003 203 599 1282 114 268 1202 592 208 157 104 699 790 388 549 179 119 811 597 388 265 94 109 321 79 830 158 775 323 306 227 129 836 236 434 130 308 181 580 174 382 325 85 516 278 734 142 207 145 184 487 261 458 196 444 300 313 1302 278 617 85 560 639 713 1499 666 440 514 521 239 531 325 369 141 456 862 172 424 216 400 154 213 225 417 435 1116 1309.8800000000 83 1116 75 65 1309.2300000000 1310.5300000000 1.3000000000 90 6281 1.0000000000 1 1 1309.8800000000 109.3384615384 65 100 109.3384615384 False False 141 99 99 99 62 129 63 117 193 88 75 81 52 170 212 67 57 132 197 75 108 77 80 158 90 149 76 90 224 127 93 85 161 59 72 70 118 66 66 87 100 116 149 102 151 69 62 127 181 57 120 162 119 109 74 163 158 76 108 165 122 80 50 67 156 1117 1320.4200000000 83 1117 18 17 1319.7400000000 1320.8200000000 1.0800000000 95 291 0.5000000000 2 4 1320.2600000000 112.4844968511 17 83 73.7058823529 False False 71 77 61 97 61 70 67 68 86 78 76 58 113 65 68 67 70 1118 1323.6800000000 83 1118 15 13 1323.1800000000 1324.2600000000 1.0800000000 97 6282 1.0000000000 1 1 1323.6800000000 75.7692307692 13 50 75.7692307692 False False 114 75 75 64 55 77 114 72 80 60 59 65 75 1119 1335.6700000000 83 1119 5 5 1335.4900000000 1335.7100000000 0.2200000000 103 404 0.8923076923 38 65 1335.6200000000 422.3216981369 5 100 1192.8000000000 False False 1744 1231 1030 684 1275 1120 1338.4800000000 83 1120 22 18 1337.9000000000 1339.1500000000 1.2500000000 104 6292 1.0000000000 1 1 1338.4800000000 72.8333333333 18 50 72.8333333333 False False 66 87 65 61 54 70 66 71 94 57 78 80 66 72 58 79 69 118 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 1121 1346.3600000000 83 1121 88 88 1345.9200000000 1346.8400000000 0.9200000000 110 383 0.5833333333 2 12 1346.3400000000 505.9549963541 88 100 1444.6590909090 False False 1084 2352 4527 1423 2904 4249 274 675 4100 1093 584 1035 191 1535 3210 1214 1554 814 502 1418 1724 1048 542 429 775 990 526 3056 466 2379 950 1013 1379 588 2760 1207 897 531 1342 991 1639 820 946 1799 420 222 1193 688 3417 946 1533 475 492 1674 804 1490 1091 1373 1344 844 6072 741 2147 286 2526 1351 3680 7227 2102 1405 1329 1167 970 1234 1141 916 368 970 1552 427 1355 447 890 549 599 530 2241 1367 1122 1351.0000000000 83 1122 6 6 1350.6700000000 1351.3500000000 0.6800000000 111 5321 0.7142857142 7 7 1351.0000000000 100.0000000000 6 50 91.3333333333 False False 125 60 71 56 150 86 1123 1355.4000000000 83 1123 6 6 1354.6500000000 1356.2500000000 1.6000000000 114 439 0.7857142857 7 14 1355.4300000000 240.4121916079 6 100 540.3333333333 False False 987 534 475 64 258 924 1124 1370.6800000000 83 1124 100 86 1366.3700000000 1373.6000000000 7.2300000000 118 6290 1.0000000000 1 1 1370.6800000000 459.1162790697 86 100 459.1162790697 False False 252 152 55 139 239 156 181 276 110 4039 554 241 128 453 154 146 247 184 946 694 533 76 501 208 633 3663 897 310 143 106 460 1795 59 235 234 410 63 93 2139 261 373 183 872 770 147 390 437 111 194 1016 683 479 112 316 217 125 265 193 154 104 192 312 117 239 596 299 174 156 190 220 475 327 804 295 192 1514 399 155 161 621 260 589 69 1304 221 297 1125 1375.4800000000 83 1125 24 20 1374.9500000000 1376.2100000000 1.2600000000 119 6291 1.0000000000 1 1 1375.4800000000 83.8000000000 20 67 83.8000000000 False False 76 79 86 73 85 58 108 65 99 94 63 89 93 103 99 60 61 74 149 62 1126 1395.6000000000 83 1126 5 5 1395.2700000000 1395.8300000000 0.5600000000 127 469 0.7000000000 6 10 1395.6400000000 296.0254845903 5 100 428.4000000000 False False 524 384 350 307 577 1127 1419.1100000000 83 1127 93 92 1418.5100000000 1419.5600000000 1.0500000000 135 6289 1.0000000000 1 1 1419.1100000000 677.3586956521 92 100 677.3586956521 False False 305 769 731 612 110 197 571 953 1574 1176 1672 550 1510 259 658 1389 474 1390 1471 1527 248 678 874 778 171 729 1336 189 107 999 231 441 459 167 372 475 262 277 257 612 1051 822 982 76 283 305 258 138 301 960 197 817 991 1461 567 370 1234 730 144 351 866 935 742 372 1062 93 113 919 1328 1183 1033 173 641 979 1073 1229 660 812 156 1418 822 733 599 562 223 244 1132 127 780 1247 377 86 1128 1421.9100000000 83 1128 9 9 1421.6500000000 1422.6900000000 1.0400000000 136 6287 1.0000000000 1 1 1421.9100000000 84.8888888888 9 33 84.8888888888 False False 89 66 96 73 126 95 107 51 61 1129 1428.6900000000 83 1129 21 17 1427.9500000000 1430.4900000000 2.5400000000 138 6288 1.0000000000 1 1 1428.6900000000 64.0000000000 17 50 64.0000000000 False False 59 56 83 57 64 57 62 56 68 71 64 55 56 53 65 62 100 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 1130 1447.6800000000 83 1130 18 17 1447.3900000000 1448.3900000000 1.0000000000 145 5412 0.2222222222 6 9 1447.7300000000 122.2645066314 17 100 120.4117647058 False False 161 108 64 168 105 160 110 185 61 122 151 160 168 55 59 145 65 1131 1452.4700000000 83 1131 56 55 1452.1200000000 1453.1600000000 1.0400000000 147 6286 1.0000000000 1 1 1452.4700000000 83.2545454545 55 100 83.2545454545 False False 59 90 76 85 82 110 113 66 95 96 89 67 71 73 84 97 71 105 71 65 80 94 55 91 109 64 103 86 137 84 69 83 77 80 103 74 127 79 82 64 82 61 64 79 72 63 65 77 83 70 97 87 74 104 95 1132 1455.5700000000 83 1132 92 91 1455.2500000000 1456.1600000000 0.9100000000 149 6243 0.8181818181 8 11 1455.5800000000 104.6969450986 91 100 202.6043956043 False False 165 156 165 291 217 241 268 226 224 293 276 371 252 142 192 144 151 277 307 157 137 150 199 217 280 185 234 317 153 200 136 198 160 219 112 133 296 101 249 115 304 166 235 146 266 379 291 211 134 163 187 157 255 279 233 298 173 196 137 128 263 314 119 133 129 94 171 241 229 186 242 204 194 119 141 168 121 94 230 118 248 305 132 207 233 132 245 165 253 243 120 1133 1462.7000000000 83 1133 81 79 1462.0600000000 1464.0900000000 2.0300000000 150 556 21.0000000000 1 1 1462.7000000000 915.6075949367 79 100 915.6075949367 False False 131 404 4968 1670 1645 5262 90 385 5085 68 527 1148 91 232 2641 64 1094 1450 136 190 817 164 338 497 2879 560 691 1496 164 1642 1058 1318 103 176 415 2616 453 1212 129 1453 660 432 123 260 1368 1004 749 117 105 573 165 1200 865 1417 125 2381 83 480 2062 245 1960 3757 490 289 147 172 269 58 187 75 90 188 475 123 138 358 124 140 3417 1134 1466.2200000000 83 1134 64 61 1465.8500000000 1466.5700000000 0.7200000000 151 536 0.2105263157 4 19 1466.1900000000 688.8529241175 61 100 281.1147540983 False False 378 461 106 96 72 143 245 211 110 293 400 87 100 334 355 106 199 102 342 454 781 138 198 434 75 250 188 293 440 91 165 161 398 71 93 102 289 123 182 294 127 125 495 237 396 564 519 619 438 393 197 67 1916 399 67 467 137 246 90 73 216 1135 1477.3700000000 83 1135 88 88 1476.7000000000 1478.3400000000 1.6400000000 156 736 0.8803418803 52 117 1477.3100000000 904.2756212892 88 100 2244.5340909090 False False 4988 2955 2687 1405 607 5850 123 2878 4405 935 1813 676 423 6691 594 2574 2573 738 1472 6583 2873 4886 1953 1735 965 615 1902 2795 162 2365 598 2880 1605 1308 3767 1863 4407 2750 1982 1191 2704 726 3025 1252 2046 1025 5000 2245 394 737 3285 1582 1303 2645 1637 1483 902 2628 1053 1912 1926 2376 2661 163 573 7239 906 3929 2311 3644 3362 4031 1014 3940 667 5005 196 963 5962 108 2889 1195 4211 1536 2430 834 632 1660 1136 1485.1700000000 83 1136 17 16 1484.8700000000 1485.3900000000 0.5200000000 159 6298 1.0000000000 1 1 1485.1700000000 80.0625000000 16 33 80.0625000000 False False 84 97 86 101 75 91 65 89 51 95 99 71 70 71 64 72 1137 1500.0000000000 83 1137 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 4 31 1500.0000000000 4138.7163130073 94 100 9995.2234042553 False False 10174 10506 8388 8019 7082 15359 12532 13711 18026 10910 9399 13253 6795 16959 7817 13569 14959 9486 14298 14676 12742 8313 10157 10851 12530 6181 8878 12155 8302 6127 11163 7442 8231 9897 6207 9621 9466 8898 11008 7502 12834 12863 7224 9396 9086 11675 7158 5716 11104 9080 7355 4223 8287 11460 11054 11029 11713 8190 8177 4237 7570 12342 9744 11409 7810 12220 10621 4419 7438 12217 17470 9370 5397 10908 8359 9176 9466 12272 6380 9459 10631 10676 10775 15051 13781 6649 12346 8902 8861 7256 7291 12152 9768 7915 1138 1509.4700000000 83 1138 23 18 1508.9100000000 1510.2900000000 1.3800000000 165 6297 1.0000000000 1 1 1509.4700000000 100.2222222222 18 100 100.2222222222 False False 58 91 88 156 77 65 76 136 147 93 70 67 179 111 152 54 125 59 1139 1514.2000000000 83 1139 9 5 1513.4800000000 1515.5800000000 2.1000000000 166 666 4.1250000000 3 8 1513.7800000000 237.4938070611 5 100 344.4000000000 False False 645 578 143 141 215 1140 1522.8700000000 83 1140 162 85 1521.5200000000 1524.8200000000 3.3000000000 170 689 0.3333333333 3 6 1522.6800000000 466.2966471586 85 100 263.7764705882 False False 376 152 327 118 207 318 114 187 248 2414 185 166 165 204 132 130 135 71 198 180 134 228 184 285 284 1277 362 232 86 156 894 133 335 71 234 274 168 224 173 339 201 248 156 304 301 250 186 186 61 114 355 164 176 146 166 112 78 142 215 79 167 105 250 110 529 182 151 168 147 130 129 83 133 913 222 80 1491 244 171 221 259 301 107 263 125 1141 1528.4200000000 83 1141 91 88 1528.0600000000 1530.3900000000 2.3300000000 171 859 0.4705882352 5 17 1528.3600000000 867.6640156307 88 100 1816.4204545454 False False 2106 2272 999 1868 809 2504 612 2457 2528 104 2384 1861 1255 2110 1002 1285 2225 1347 2276 3335 3528 1115 1807 2153 3059 234 3610 2009 267 670 153 1356 3168 770 2575 2561 1560 1823 2092 5298 3091 1699 1072 2928 4402 2366 1470 1607 745 1788 4282 1983 2185 2485 1321 1062 1788 3816 2092 918 741 895 2922 452 1191 3768 1080 1909 2120 1816 1198 1710 597 1850 87 2349 391 305 3140 297 2585 1525 1557 1836 894 2103 1203 1077 1142 1534.6800000000 83 1142 7 5 1533.1500000000 1535.8300000000 2.6800000000 172 6296 1.0000000000 1 1 1534.6800000000 193.0000000000 5 80 193.0000000000 False False 146 485 65 165 104 1143 1539.3800000000 83 1143 10 9 1537.8500000000 1539.6800000000 1.8300000000 174 5445 2.0000000000 1 1 1539.3800000000 114.1111111111 9 100 114.1111111111 False False 112 64 176 56 213 63 102 135 106 1144 1545.1800000000 83 1144 88 88 1544.8700000000 1545.5000000000 0.6300000000 179 892 1.0000000000 12 32 1545.1800000000 358.3216126972 88 100 931.2386363636 False False 1346 1343 569 874 334 914 245 905 1344 3745 358 674 418 538 521 1009 968 691 777 1510 1275 423 782 785 864 3043 591 1149 122 600 1992 1282 1130 742 900 751 777 762 758 1250 1084 642 366 1064 560 299 607 872 185 551 654 721 762 838 386 704 626 1108 799 530 850 548 1125 174 417 2330 301 1379 1529 1073 1356 865 358 2480 2495 1601 272 3859 1788 201 495 463 862 373 368 722 453 793 1145 1554.1500000000 83 1145 91 86 1553.4600000000 1554.8800000000 1.4200000000 184 822 6.0000000000 1 1 1554.1500000000 240.5348837209 86 100 240.5348837209 False False 177 163 110 382 148 129 202 189 404 310 439 165 282 119 77 250 496 356 266 263 181 317 164 273 326 284 251 145 194 202 116 433 266 213 260 177 96 381 267 234 232 563 194 150 219 297 156 225 501 290 332 122 276 105 282 134 383 84 222 212 330 112 179 259 194 212 300 199 229 409 83 266 246 182 147 406 257 113 67 361 242 430 134 375 105 163 1146 1562.6800000000 83 1146 23 19 1561.9100000000 1563.3600000000 1.4500000000 187 6295 1.0000000000 1 2 1562.7400000000 100.0000000000 19 67 81.2105263157 False False 81 66 57 75 64 75 81 89 62 103 91 78 59 66 101 110 115 81 89 1147 1567.9600000000 83 1147 30 27 1567.2900000000 1568.4300000000 1.1400000000 189 846 2.0000000000 1 1 1567.9600000000 101.0370370370 27 100 101.0370370370 False False 130 114 65 87 175 137 70 88 125 76 140 51 69 66 123 129 185 86 102 137 77 62 78 60 54 65 177 1148 1571.5200000000 83 1148 86 84 1570.4500000000 1571.9300000000 1.4800000000 191 1060 10.0000000000 3 4 1571.5600000000 112.7153354918 84 100 813.8928571428 False False 406 527 1088 549 1139 1452 152 1227 2234 2583 786 606 1211 324 1009 211 584 2539 929 477 355 1293 1204 852 1419 1179 368 70 681 1431 293 896 84 338 985 396 467 320 1259 422 827 199 667 1228 839 195 873 1331 473 1229 2100 1669 397 466 474 519 646 66 600 164 379 184 1173 1231 763 1303 369 341 334 181 546 1200 941 102 2470 582 64 413 1724 583 560 172 1971 1474 1149 1580.9700000000 83 1149 9 5 1579.9900000000 1581.4100000000 1.4200000000 195 6294 1.0000000000 1 1 1580.9700000000 124.6000000000 5 100 124.6000000000 False False 94 119 104 59 247 1150 1583.6400000000 83 1150 29 27 1583.1700000000 1584.4600000000 1.2900000000 197 1035 1.7500000000 4 8 1583.5700000000 167.4250987766 27 100 188.4814814814 False False 210 169 229 76 101 301 91 257 228 110 126 336 164 244 333 227 157 246 169 309 196 229 66 125 140 181 69 1151 1595.7200000000 83 1151 18 14 1595.0800000000 1597.4000000000 2.3200000000 204 6293 1.0000000000 1 1 1595.7200000000 97.2142857142 14 100 97.2142857142 False False 56 80 207 82 61 79 116 72 76 107 75 75 199 76 1152 1599.6400000000 83 1152 91 69 1598.3200000000 1602.7900000000 4.4700000000 206 960 2.0000000000 1 1 1599.6400000000 185.4782608695 69 100 185.4782608695 False False 65 122 126 65 187 131 583 345 212 337 133 164 115 109 410 117 152 105 239 398 362 62 136 285 77 105 112 77 108 258 87 500 118 95 170 426 313 81 166 454 221 529 147 75 94 116 140 101 140 80 164 90 150 80 83 74 89 81 246 89 172 639 131 82 121 155 243 198 161 1153 1612.5700000000 83 1153 80 77 1612.1100000000 1614.2200000000 2.1100000000 210 979 0.7586206896 3 29 1612.4600000000 4528.5254878013 77 100 1741.6623376623 False False 5382 130 142 176 136 98 1270 324 99 68 2246 6742 1429 271 1222 10941 8314 932 334 289 905 79 2609 123 669 143 113 531 1011 332 825 4114 294 123 713 819 719 785 3384 1960 903 188 75 92 2783 8663 8568 210 208 1040 130 73 289 917 1069 56 10501 185 97 91 294 83 911 718 253 7736 752 159 766 140 7167 4597 1820 599 9876 128 1175 1154 1619.1700000000 83 1154 27 26 1618.6200000000 1620.5000000000 1.8800000000 215 6387 1.0000000000 2 2 1619.4600000000 114.3946126256 26 100 106.4230769230 False False 81 193 84 68 120 65 57 88 155 93 149 69 63 127 104 67 68 124 135 109 115 62 313 77 68 113 1155 1629.0100000000 83 1155 56 55 1628.2200000000 1629.9900000000 1.7700000000 220 1259 0.8400000000 9 125 1629.1000000000 14713.6794514233 55 100 16264.4727272727 False False 25897 557 85 178 5936 5062 454 37136 39502 22665 5158 52571 44492 15405 979 4027 49187 2380 466 1304 4166 20423 1776 9160 56251 29706 12987 2203 113 56208 39208 37047 911 4853 4470 557 3881 60351 132 511 3519 853 14211 2729 3398 44715 2541 1436 2583 37566 23941 21620 10089 59603 7387 1156 1632.5000000000 83 1156 34 33 1631.7700000000 1634.0100000000 2.2400000000 221 6388 1.0000000000 1 1 1632.5000000000 285.0909090909 33 100 285.0909090909 False False 53 103 112 78 2525 132 82 143 90 57 67 985 156 53 83 1201 212 77 102 146 64 72 133 145 64 71 83 97 111 50 61 814 1186 1157 1645.4500000000 83 1157 73 70 1644.5400000000 1645.9100000000 1.3700000000 228 1349 0.1754385964 7 57 1645.4500000000 1276.5576744843 70 100 484.1571428571 False False 171 248 913 107 5320 355 359 1035 197 151 185 474 560 119 168 197 182 115 654 1167 318 203 1599 79 380 308 593 165 167 147 399 105 435 146 899 299 359 97 99 133 1385 406 428 327 326 179 1317 123 1588 89 145 99 161 129 66 271 138 175 65 1146 185 3480 88 164 455 203 277 149 495 225 1158 1654.5600000000 83 1158 56 50 1653.9400000000 1655.4100000000 1.4700000000 232 6389 1.0000000000 3 3 1654.5300000000 103.9440073183 50 100 108.7600000000 False False 115 58 59 89 113 52 77 128 138 117 62 62 105 192 113 97 63 130 119 183 138 60 133 59 93 60 183 146 118 167 100 131 77 159 137 137 60 92 90 116 157 85 96 102 86 95 152 59 91 187 1159 1663.7600000000 83 1159 5 5 1663.4700000000 1663.9700000000 0.5000000000 236 1188 29.0000000000 1 1 1663.7600000000 784.4000000000 5 100 784.4000000000 False False 995 617 503 809 998 1160 1666.9900000000 83 1160 57 51 1666.2500000000 1669.4200000000 3.1700000000 236 1150 3.7142857142 3 7 1667.1000000000 2141.9698593222 51 100 665.5098039215 False False 148 98 52 177 1842 2452 172 158 1128 189 259 328 1681 2592 59 528 177 1042 52 250 146 1463 1122 82 923 3130 2643 146 123 71 2652 770 2428 119 283 70 77 74 170 168 80 242 80 84 103 633 72 1434 89 1015 65 1161 1675.8000000000 83 1161 56 50 1675.2200000000 1676.6300000000 1.4100000000 239 6392 1.0000000000 1 1 1675.8000000000 126.7800000000 50 100 126.7800000000 False False 95 61 56 131 68 99 109 307 78 85 200 63 120 73 182 105 123 107 346 56 77 74 66 75 56 121 70 94 67 458 295 174 133 376 65 139 61 70 110 139 92 96 114 101 114 55 91 292 86 114 1162 1683.1600000000 83 1162 57 53 1682.4400000000 1684.6300000000 2.1900000000 242 6393 1.0000000000 1 1 1683.1600000000 111.0754716981 53 100 111.0754716981 False False 63 91 68 64 105 114 106 101 85 63 97 132 159 124 89 90 109 135 168 85 160 116 129 80 196 52 109 117 174 230 54 111 201 130 111 63 94 122 119 69 210 93 89 68 91 132 82 105 128 70 89 168 77 1163 1700.8000000000 83 1163 18 15 1700.4500000000 1701.6700000000 1.2200000000 248 1557 4.0000000000 1 1 1700.8000000000 125.7333333333 15 100 125.7333333333 False False 57 60 237 68 222 164 72 118 78 100 66 196 251 85 112 1164 1706.6200000000 83 1164 29 28 1705.5500000000 1707.0600000000 1.5100000000 250 1600 2.0000000000 1 1 1706.6200000000 93.2857142857 28 100 93.2857142857 False False 68 59 116 79 99 123 54 83 81 81 99 62 66 77 69 198 75 133 232 92 67 115 58 68 72 128 91 67 1165 1710.1400000000 83 1165 103 93 1709.5700000000 1712.3400000000 2.7700000000 251 1480 1.3333333333 1 3 1710.1000000000 125.8852872031 93 100 559.8279569892 False False 493 604 522 578 472 769 825 818 909 434 715 915 688 546 451 318 386 703 1094 963 586 439 827 674 850 211 301 920 515 468 359 128 412 695 363 526 695 448 493 453 1183 511 601 337 565 1083 655 147 377 682 411 67 653 1035 702 721 615 490 352 578 612 735 311 324 291 433 95 605 619 1130 334 123 623 511 365 434 461 159 611 282 772 664 358 804 501 561 774 481 523 158 1136 516 427 1166 1722.6700000000 83 1166 69 61 1721.9000000000 1723.2400000000 1.3400000000 256 1457 29.0000000000 1 1 1722.6700000000 243.4754098360 61 100 243.4754098360 False False 106 82 79 162 90 69 2698 65 199 64 112 159 93 237 77 71 94 74 241 1209 140 81 984 154 137 86 64 93 80 244 108 154 53 370 82 66 105 99 168 248 357 78 122 78 113 98 118 115 169 78 74 64 70 787 123 2056 100 186 282 153 134 1167 1726.6400000000 83 1167 53 52 1726.0400000000 1727.3400000000 1.3000000000 257 6401 2.0000000000 1 1 1726.6400000000 139.7115384615 52 100 139.7115384615 False False 70 201 62 64 142 93 196 241 192 207 220 106 107 66 156 187 188 260 56 85 162 84 142 87 289 170 80 284 232 109 152 252 220 130 84 132 113 209 102 68 81 58 72 88 63 102 83 104 187 95 244 88 1168 1734.0000000000 83 1168 5 5 1733.3900000000 1734.1500000000 0.7600000000 259 1806 0.3157894736 6 19 1734.4200000000 692.7179495483 5 100 988.6000000000 False False 1815 743 780 494 1111 1169 1738.4300000000 83 1169 74 62 1737.7900000000 1740.1200000000 2.3300000000 260 6410 1.0000000000 1 1 1738.4300000000 103.5967741935 62 100 103.5967741935 False False 62 59 72 72 80 145 156 119 61 99 152 118 104 131 124 122 71 164 123 111 148 67 55 84 100 106 52 87 72 63 169 223 82 178 62 71 76 140 124 117 81 65 81 126 60 76 75 154 64 84 194 89 86 76 153 64 103 137 106 87 183 58 1170 1747.7400000000 83 1170 88 82 1747.1700000000 1748.3100000000 1.1400000000 265 1761 3.2500000000 2 4 1747.7600000000 127.6022496445 82 100 291.0609756097 False False 336 277 80 122 203 202 454 355 194 119 252 483 147 381 392 214 203 645 256 193 71 324 320 588 420 141 239 131 103 501 191 286 318 190 338 280 607 346 349 103 985 245 144 137 208 345 210 478 625 867 246 329 283 154 156 294 240 146 95 429 278 457 284 216 209 321 138 112 95 215 175 166 373 207 248 186 346 203 138 741 420 369 1171 1750.1000000000 83 1171 5 5 1749.7000000000 1750.4800000000 0.7800000000 265 1769 2.0000000000 1 1 1750.1000000000 307.6000000000 5 100 307.6000000000 False False 416 335 232 248 307 1172 1754.7800000000 83 1172 66 59 1753.8700000000 1755.6100000000 1.7400000000 269 1698 2.0000000000 1 1 1754.7800000000 95.2372881355 59 100 95.2372881355 False False 135 87 65 98 224 58 111 86 66 132 65 138 54 70 63 70 114 73 62 124 59 77 81 74 109 69 61 113 75 65 97 91 127 69 94 62 91 80 89 220 62 119 57 86 93 77 88 87 60 87 276 98 169 95 65 69 94 62 177 1173 1761.0700000000 83 1173 11 11 1760.5400000000 1761.8300000000 1.2900000000 271 6411 1.0000000000 1 1 1761.0700000000 60.3636363636 11 50 60.3636363636 False False 77 56 53 67 58 52 59 54 64 60 64 1174 1767.5300000000 83 1174 31 26 1766.7800000000 1768.8400000000 2.0600000000 272 1707 0.2222222222 6 18 1767.4400000000 435.5038962564 26 100 232.0769230769 False False 92 305 283 104 78 66 290 205 523 125 343 309 333 229 690 624 370 113 164 78 69 82 92 107 184 176 1175 1776.7200000000 83 1175 10 10 1776.5300000000 1777.4200000000 0.8900000000 276 1659 9.0000000000 1 1 1776.7200000000 651.0000000000 10 100 651.0000000000 False False 1706 60 59 1091 792 64 75 995 1609 59 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 1176 1785.2000000000 83 1176 7 6 1784.3500000000 1785.4300000000 1.0800000000 278 1664 0.2777777777 29 36 1785.2200000000 130.0025594309 6 67 106.3333333333 False False 79 193 71 146 70 79 1177 1790.6800000000 83 1177 76 57 1789.3200000000 1792.0100000000 2.6900000000 280 2174 2.0000000000 2 24 1791.3300000000 587.9758546475 57 100 9917.7719298245 False False 63 104 197 133 315 61 89 278 144936 91 161 207 84 63 112 78 92608 119 100 122 87586 100 144 78 95 140 127 81 154 74 67 146 115 69 113 67 83 106 63 236 115 170 61 119 318 127 75 161 86413 147411 196 59 117 64 69 185 88 1178 1793.4200000000 83 1178 12 10 1792.8600000000 1794.1800000000 1.3200000000 280 2195 0.4500000000 15 20 1793.3000000000 173.8015093876 10 67 187.5000000000 False False 77 282 71 221 98 415 227 81 106 297 1179 1800.0000000000 83 1179 94 94 1799.8000000000 1800.1400000000 0.3400000000 283 5781 1.0000000000 3 28 1800.0000000000 2906.8386627544 94 100 12886.9787234043 False False 12047 12317 9095 9504 8515 16704 17064 15502 18434 21682 12389 17391 10936 17948 10165 15897 16933 12237 20233 17427 14358 9104 14040 13277 14961 10380 17044 16677 9369 8370 13287 13386 9399 11792 7347 11221 11029 9950 12717 9165 18158 15944 9718 11253 13005 18291 11117 9209 12578 11260 10532 7171 10465 15509 15761 18115 13680 11014 10689 7412 8925 13840 11811 13637 9046 13532 12522 7140 10883 14950 19879 12016 9035 11673 10127 10706 11638 14245 8562 10971 18079 12677 15111 28909 16056 10148 12183 12850 9892 10299 8643 19342 11573 10302 1180 1804.7400000000 83 1180 87 87 1803.4800000000 1805.8600000000 2.3800000000 284 2105 4.0000000000 1 2 1804.7600000000 108.6782768185 87 100 4116.2988505747 False False 7537 8079 2986 11061 1352 6254 446 2970 4887 307 1353 7256 664 4112 990 4219 8874 8967 935 9203 8109 4075 4012 1625 3455 123 1128 6506 759 3040 215 6591 4087 3162 9751 4043 5368 2534 6708 3278 8438 1453 2106 4027 2170 941 3882 2979 1219 7830 2982 801 1123 8631 2361 3515 8986 8327 8546 3091 1537 2827 7739 449 1298 9997 1212 5914 7801 6315 4501 3017 1796 7092 7938 811 453 9422 179 7644 866 6246 1157 2096 637 984 3761 1181 1813.5800000000 83 1181 88 88 1812.0900000000 1814.3200000000 2.2300000000 287 1865 2.8000000000 2 5 1813.5700000000 944.4242879596 88 100 8091.5795454545 False False 7654 5285 5123 12368 13218 9298 12436 8290 10118 236 8361 12123 8677 8145 12463 850 11919 12977 8622 12826 14015 6401 8924 8533 8282 257 8301 11518 13907 3936 166 6599 8707 562 14908 11579 4642 8385 5151 8481 6510 8610 3805 8639 8573 8262 7444 9328 12592 14264 8143 8022 8382 6793 12260 583 14543 13687 10189 712 2466 3099 6542 15042 12191 12268 12592 6161 5294 8058 5306 5818 319 6313 73 7890 15296 348 8500 14605 12085 8293 7807 8261 4293 8292 8689 574 1182 1817.0500000000 83 1182 28 28 1815.2500000000 1818.8700000000 3.6200000000 287 1896 4.0000000000 1 1 1817.0500000000 7361.3928571428 28 100 7361.3928571428 False False 11568 10383 6487 5239 10172 10242 4979 1205 5718 4996 8369 8173 9799 5016 10202 12301 8859 8264 8873 9291 12780 8666 9953 65 70 5235 1180 8034 1183 1825.6800000000 83 1183 12 11 1824.9900000000 1826.1500000000 1.1600000000 291 6412 1.0000000000 2 2 1825.5100000000 101.7608188212 11 50 90.6363636363 False False 102 76 94 104 52 64 189 114 60 82 60 1184 1835.5800000000 83 1184 5 5 1835.4600000000 1835.6800000000 0.2200000000 294 1829 0.7282608695 4 92 1835.6200000000 3443.5942180264 5 100 6858.8000000000 False False 13267 5128 4606 1734 9559 1185 1840.2200000000 83 1185 88 87 1839.4300000000 1841.1900000000 1.7600000000 296 2590 0.6976744186 15 43 1840.8200000000 1293.5089975451 87 100 1177.7126436781 False False 228 325 402 581 553 536 727 667 516 25910 218 821 677 358 198 236 491 583 746 586 543 229 563 486 777 8421 931 519 444 252 7860 236 712 308 801 1215 211 344 370 1955 265 853 131 456 550 317 108 645 397 293 1149 825 603 470 212 346 525 662 1361 274 112 132 289 478 534 753 185 412 197 357 100 116 246 2727 436 457 16886 553 256 758 1017 313 90 94 1330 417 238 1186 1851.0100000000 83 1186 91 75 1847.7400000000 1852.3300000000 4.5900000000 301 2535 16.0000000000 1 2 1851.2100000000 2332.3678921239 75 100 673.6000000000 False False 883 193 114 62 94 340 71 309 205 1538 131 891 190 138 110 69 2389 1588 136 398 170 1238 369 834 199 490 87 3826 98 3469 654 211 119 3869 144 2721 65 3094 286 148 116 333 82 754 2776 1556 162 198 133 148 118 78 169 99 2199 87 213 127 195 172 86 66 222 424 1034 74 1318 295 1887 756 86 107 2281 163 66 1187 1856.5100000000 83 1187 51 50 1855.9800000000 1857.0300000000 1.0500000000 303 2485 0.5000000000 1 4 1856.4800000000 152.3752236142 50 100 120.2600000000 False False 116 105 83 223 206 104 63 61 59 183 159 104 138 68 130 192 108 187 92 81 57 87 61 133 59 61 78 281 200 101 163 249 183 121 80 132 115 180 54 61 121 63 74 110 105 135 75 98 240 74 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 1188 1860.4800000000 83 1188 72 66 1859.9100000000 1861.2000000000 1.2900000000 304 2385 0.4844720496 41 161 1860.5200000000 3109.4462610903 66 100 842.7424242424 False False 924 142 70 93 291 59 297 80 1013 108 1059 147 155 94 3063 1556 106 419 205 1497 767 898 217 484 4839 74 4075 712 235 89 4610 80 3239 57 4071 281 144 66 300 730 3146 2136 134 195 123 100 109 143 80 140 2558 78 172 112 78 136 642 999 96 1083 144 2263 788 2599 147 74 1189 1866.5000000000 83 1189 70 61 1865.2200000000 1867.9700000000 2.7500000000 305 2322 15.0000000000 5 6 1866.4800000000 981.7912657866 61 100 359.5573770491 False False 64 121 96 248 116 140 3739 57 94 150 99 66 110 151 111 66 76 132 3104 146 95 101 1890 112 72 128 211 58 118 270 61 139 67 124 85 73 210 94 76 82 148 218 173 57 185 71 184 97 101 63 2532 88 91 4172 117 89 109 141 76 203 66 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 1190 1871.0900000000 83 1190 31 28 1870.4400000000 1872.3400000000 1.9000000000 307 2280 0.6451612903 43 62 1872.0900000000 855.7913500821 28 100 527.5357142857 False False 72 73 2978 121 157 110 86 99 2087 68 1549 124 94 108 100 125 69 97 196 103 141 2410 79 3313 57 130 67 158 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 1191 1876.7800000000 83 1191 88 88 1876.1800000000 1877.5900000000 1.4100000000 308 3174 0.7454545454 17 55 1876.8000000000 18332.0719055907 88 100 2898.7727272727 False False 2571 754 615 340 612 1400 1151 1702 827 9492 425 267 4083 464 574 477 113 216 10856 6479 201 465 1066 1429 5077 6297 3907 205 610 702 4214 593 19735 860 258 17369 2324 735 427 20328 316 14213 158 12107 1148 599 296 1938 363 183 3047 11811 4830 390 889 839 217 240 826 778 439 165 372 1182 638 12215 254 1055 472 533 614 249 277 1550 6287 4933 1062 10022 896 552 163 9587 3313 271 287 10632 732 932 1192 1881.8300000000 83 1192 51 49 1881.2100000000 1882.3900000000 1.1800000000 311 3087 6.1666666666 3 6 1881.8300000000 237.9644953653 49 100 396.4897959183 False False 824 75 222 153 196 732 93 61 1624 1231 85 258 221 469 246 75 135 81 629 183 81 206 67 278 228 120 248 1415 1646 84 152 71 138 1527 56 79 70 146 76 73 136 1009 184 103 1094 707 143 1597 101 1193 1883.7600000000 83 1193 7 6 1883.5400000000 1884.3400000000 0.8000000000 311 6414 1.0000000000 1 1 1883.7600000000 157.5000000000 6 100 157.5000000000 False False 228 142 123 67 184 201 1194 1886.5700000000 83 1194 26 23 1885.7100000000 1887.1800000000 1.4700000000 311 6413 1.0000000000 1 1 1886.5700000000 86.4347826086 23 67 86.4347826086 False False 153 125 70 87 61 63 73 76 64 57 62 88 74 111 74 82 96 106 131 86 78 99 72 1195 1893.6600000000 83 1195 6 6 1893.4000000000 1893.7600000000 0.3600000000 313 3338 3.0000000000 1 1 1893.6600000000 106.8333333333 6 40 106.8333333333 False False 118 66 64 58 172 163 1196 1900.0000000000 83 1196 94 94 1899.8600000000 1900.1200000000 0.2600000000 314 5485 0.9500000000 3 40 1900.0000000000 5773.9780769149 94 100 18500.4893617021 False False 19527 17859 11838 14834 12093 24594 26688 25627 26819 24717 17381 26574 16111 26431 15500 22263 25576 18327 30826 27684 21100 12836 21856 20315 24741 12908 19743 23733 13969 11422 20160 15174 13860 16719 9576 17083 16065 15494 19176 12747 23638 23960 14307 15454 20013 24941 15750 11449 17226 18191 14674 8227 15853 23398 23346 27010 19927 16724 14998 8786 14267 21112 18750 19609 13051 18422 18194 8379 15387 22863 30635 18085 11772 16672 14333 15774 16666 19849 10373 15897 21806 18306 21994 30193 24155 14191 19943 19003 14412 14251 11190 29256 17963 14475 1197 1905.8900000000 83 1197 69 69 1905.2100000000 1906.8800000000 1.6700000000 315 6415 1.0000000000 1 1 1905.8900000000 219.0869565217 69 100 219.0869565217 False False 355 114 110 85 102 786 233 172 188 63 131 66 226 249 310 316 170 151 300 262 82 175 96 285 160 140 232 198 491 220 169 275 166 540 361 167 372 79 94 207 113 270 233 682 237 363 145 124 163 219 168 67 79 436 218 200 288 151 82 146 137 87 157 324 249 134 455 193 99 1198 1909.1000000000 83 1198 5 5 1908.8200000000 1909.8200000000 1.0000000000 315 3403 4.0000000000 1 1 1909.1000000000 202.4000000000 5 100 202.4000000000 False False 219 424 126 72 171 1199 1914.9000000000 83 1199 70 47 1913.6800000000 1918.2000000000 4.5200000000 316 2735 2.0000000000 1 1 1914.9000000000 232.6382978723 47 100 232.6382978723 False False 93 117 73 125 82 1455 201 60 112 115 96 79 99 134 117 1729 142 1005 95 62 190 75 179 67 105 105 56 121 184 76 137 133 55 134 251 51 110 78 73 71 65 549 1675 92 110 116 85 1200 1921.0400000000 83 1200 21 17 1920.3300000000 1921.9900000000 1.6600000000 316 2677 0.3111111111 43 45 1920.8000000000 177.3984420286 17 67 93.7058823529 False False 97 85 71 65 90 65 65 65 269 70 276 62 71 70 52 64 56 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 1201 1932.7300000000 83 1201 84 84 1932.0600000000 1933.6500000000 1.5900000000 323 2972 0.4285714285 7 14 1932.7400000000 203.7279271918 84 100 432.5119047619 False False 725 350 420 166 303 1433 434 547 522 75 264 416 504 537 535 607 320 411 579 504 216 444 387 589 64 583 332 230 448 120 565 122 1084 693 441 641 442 1001 605 510 136 772 238 112 178 543 358 86 637 658 1047 554 851 283 239 437 481 394 148 141 767 271 408 696 609 423 268 474 89 64 180 177 308 266 321 129 768 692 351 68 109 816 388 227 1202 1937.6200000000 83 1202 6 6 1937.0400000000 1938.3800000000 1.3400000000 326 6416 1.0000000000 1 1 1937.6200000000 295.6666666666 6 50 295.6666666666 False False 297 405 61 123 834 54 1203 1940.2000000000 83 1203 88 88 1939.2800000000 1940.8700000000 1.5900000000 326 2894 30.0000000000 1 1 1940.2000000000 1917.4545454545 88 100 1917.4545454545 False False 671 570 551 3123 1640 1336 1996 3100 916 716 3486 2843 1822 978 2113 267 646 3543 4262 1291 861 985 3403 2653 4839 721 5696 676 883 593 250 585 5852 124 1082 4846 450 2541 531 9102 373 4321 520 5428 5189 3336 1074 3804 2064 1833 5923 3447 3681 628 2458 153 2026 819 4790 287 209 365 584 1146 2373 995 1960 622 558 1623 499 598 72 1466 111 780 1774 566 1413 778 961 2984 825 2639 619 4589 2815 115 1204 1946.2400000000 83 1204 75 65 1944.1500000000 1947.2800000000 3.1300000000 327 3035 1.5000000000 1 2 1945.1600000000 388.3261372630 65 100 233.0307692307 False False 87 90 503 96 85 143 1162 405 1011 83 141 92 55 111 605 137 110 271 137 156 84 71 961 110 131 112 587 74 84 69 97 488 310 128 120 836 110 95 78 119 65 448 185 398 134 95 76 208 75 149 156 69 61 62 134 545 1209 99 133 101 62 245 92 132 70 1205 1954.0400000000 83 1205 5 5 1953.9700000000 1954.3000000000 0.3300000000 330 3697 11.5000000000 2 2 1954.4000000000 100.0000000000 5 83 213.6000000000 False False 117 342 153 326 130 1206 1959.7400000000 83 1206 87 83 1958.6200000000 1960.8600000000 2.2400000000 332 5962 2.0000000000 1 1 1959.7400000000 223.3012048192 83 100 223.3012048192 False False 135 87 195 380 172 448 70 166 248 1618 395 98 120 191 257 64 293 153 348 97 229 88 270 178 215 472 136 148 71 262 368 210 132 389 123 342 112 130 207 77 109 188 514 395 216 190 186 302 150 115 451 206 163 55 206 231 173 80 201 206 150 172 184 115 318 284 105 309 180 149 160 170 61 624 210 104 221 88 434 110 131 143 81 1207 1964.4400000000 83 1207 42 42 1963.6000000000 1965.3800000000 1.7800000000 334 3701 0.1111111111 9 27 1964.4600000000 198.8937959907 42 100 91.5476190476 False False 53 72 188 124 103 107 180 95 66 163 87 54 87 79 78 82 70 62 115 54 123 55 57 84 73 101 90 70 85 79 142 56 69 107 67 106 96 76 99 95 107 89 1208 1978.5800000000 83 1208 89 84 1978.0300000000 1979.2400000000 1.2100000000 336 3738 7.0000000000 1 1 1978.5800000000 213.1309523809 84 100 213.1309523809 False False 121 227 160 283 112 254 155 254 258 138 245 457 216 112 123 84 129 363 287 288 431 96 310 249 457 265 290 86 112 153 460 79 270 347 101 275 207 658 201 360 74 351 329 190 111 227 123 201 297 270 268 252 190 88 242 395 334 91 129 63 168 149 183 305 68 185 214 132 133 107 194 65 168 116 285 94 295 234 144 130 59 358 144 75 1209 1984.1600000000 83 1209 5 5 1984.0400000000 1984.3700000000 0.3300000000 338 3740 0.9551282051 35 156 1984.1200000000 2483.4197893594 5 100 3520.0000000000 False False 4679 3335 2152 2279 5155 1210 1987.3500000000 83 1210 49 40 1986.0900000000 1987.9600000000 1.8700000000 338 3773 1.3333333333 2 3 1987.3200000000 103.6890976912 40 100 121.4500000000 False False 84 58 105 143 104 88 102 62 98 258 159 109 170 177 62 116 86 130 146 109 112 214 112 128 94 107 149 167 265 82 78 104 72 72 128 64 128 126 171 119 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 1211 1997.3400000000 83 1211 89 87 1996.7300000000 1998.2400000000 1.5100000000 341 3840 0.9240506329 41 79 1997.3400000000 289.9800820174 87 100 655.9885057471 False False 178 398 774 1452 806 744 367 940 1047 643 736 2594 784 289 608 72 578 1992 694 548 1169 435 913 937 780 344 977 923 281 319 317 693 725 154 640 618 166 381 378 1442 238 604 222 388 1174 646 296 915 735 1252 1277 659 554 330 540 95 1103 1225 1917 289 184 263 750 803 639 253 807 355 358 479 300 60 676 524 524 401 614 1192 322 719 665 248 267 303 1230 766 74 1212 2003.0200000000 83 1212 7 6 2002.6600000000 2003.5500000000 0.8900000000 344 3917 1.0000000000 3 6 2003.1800000000 115.9920745490 6 83 136.0000000000 False False 89 55 243 114 217 98 1213 2005.3900000000 83 1213 9 8 2004.6600000000 2006.8900000000 2.2300000000 344 6418 1.0000000000 1 1 2005.3900000000 63.8750000000 8 40 63.8750000000 False False 59 71 73 56 53 60 78 61 1214 2028.9200000000 83 1214 60 46 2027.2000000000 2030.7200000000 3.5200000000 352 6417 1.0000000000 2 2 2028.2300000000 140.3950344428 46 100 95.4565217391 False False 64 86 92 73 68 179 117 64 90 96 62 63 62 181 79 79 339 54 70 179 63 84 81 55 113 108 56 72 73 67 56 97 63 80 85 79 62 85 60 74 59 86 386 106 71 73 1215 2033.9000000000 83 1215 6 5 2033.7300000000 2034.7200000000 0.9900000000 354 3411 2.2500000000 4 4 2033.8800000000 100.0000000000 5 100 183.8000000000 False False 226 88 92 308 205 1216 2045.9400000000 83 1216 94 94 2045.0700000000 2047.2800000000 2.2100000000 359 3419 0.8500000000 9 20 2046.0000000000 206.4793061038 94 100 585.6170212765 False False 725 629 286 403 424 1041 730 804 821 1538 549 881 287 850 586 736 791 525 929 917 406 550 846 431 672 443 961 437 479 360 880 494 267 584 264 730 522 506 636 312 1004 909 332 609 605 921 313 382 577 524 303 183 334 817 468 964 672 316 585 186 538 378 584 552 420 650 624 222 307 688 892 697 395 536 368 335 700 643 217 518 848 425 539 1332 913 541 670 526 349 530 245 866 384 380 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 1217 2079.0900000000 83 1217 88 88 2078.5100000000 2080.4800000000 1.9700000000 374 3443 0.7272727272 33 99 2079.0900000000 1118.8567221230 88 100 5240.7272727272 False False 3128 2595 7580 3815 11158 13903 3868 5983 13326 11769 4485 5494 3219 2767 12835 1299 3451 5555 6447 4452 4160 1991 5991 4292 5674 11533 6420 2426 1521 6007 11765 4143 7082 526 3863 6598 2117 4784 1934 10529 2663 4662 1227 6412 8182 3792 2308 4773 13312 2926 6965 5361 6903 3006 3893 878 2990 3722 4371 1028 7154 2374 2635 1708 13478 4615 12871 11003 2127 3834 3230 1691 432 3895 4267 3200 5510 13331 5998 1420 2996 4985 2101 3527 1081 7365 13786 711 1218 2091.4100000000 83 1218 96 84 2090.2100000000 2092.7900000000 2.5800000000 378 3620 3.0000000000 1 1 2091.4100000000 235.4047619047 84 100 235.4047619047 False False 195 213 158 143 182 283 271 330 321 348 117 174 363 209 211 81 134 193 483 416 214 147 153 223 407 197 596 115 154 115 152 136 466 68 177 407 167 131 152 745 148 410 90 334 237 102 100 292 227 126 548 496 316 185 221 81 135 198 258 170 143 187 264 289 375 64 257 197 151 108 106 159 295 212 365 250 130 116 448 181 66 649 258 83 1219 2098.3800000000 83 1219 5 5 2098.3600000000 2098.5800000000 0.2200000000 380 3645 0.6307692307 9 65 2098.4600000000 356.6488618927 5 100 453.4000000000 False False 468 396 314 344 745 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 1220 2114.2200000000 83 1220 11 9 2113.2800000000 2115.0600000000 1.7800000000 384 6348 0.8333333333 6 6 2114.4100000000 112.2808528300 9 100 93.8888888888 False False 60 75 67 130 122 162 93 81 55 1221 2120.7200000000 83 1221 8 7 2120.1500000000 2120.9200000000 0.7700000000 386 6336 2.0000000000 1 1 2120.7200000000 120.5714285714 7 100 120.5714285714 False False 76 73 175 142 169 105 104 1222 2136.3000000000 83 1222 66 61 2134.7500000000 2137.1400000000 2.3900000000 394 4412 5.6000000000 4 5 2135.1100000000 408.3785125276 61 100 201.5409836065 False False 82 201 270 61 123 87 367 124 310 151 62 235 298 187 118 235 102 139 383 282 220 139 256 87 349 245 297 56 92 217 514 235 306 337 245 123 70 121 227 221 177 273 255 100 219 221 305 205 110 207 86 300 99 581 59 213 179 69 128 252 82 1223 2142.3200000000 83 1223 74 73 2141.6000000000 2144.1000000000 2.5000000000 395 4300 0.9328859060 47 149 2142.3100000000 5551.5927602426 73 100 4679.4794520548 False False 1187 7046 1339 11108 1014 2491 5542 3942 2075 12506 1974 1071 2055 9068 11656 3829 1749 9490 577 3180 3710 12967 3531 6722 1156 1815 12400 10871 10649 788 1865 6924 12938 8934 10861 371 12136 3937 2170 675 5279 1667 8756 3489 3318 4222 9242 3886 8945 9324 11100 1139 870 8620 2495 1826 1797 2764 7511 1227 278 635 2644 70 1496 535 7452 2513 780 1853 349 4102 3099 1224 2151.3800000000 83 1224 7 7 2150.5100000000 2152.1800000000 1.6700000000 399 6362 1.0000000000 1 1 2151.3800000000 129.0000000000 7 100 129.0000000000 False False 123 63 171 121 131 231 63 1225 2159.0500000000 83 1225 14 10 2158.2800000000 2160.3500000000 2.0700000000 400 4271 0.1739130434 43 46 2159.0800000000 124.1583186807 10 100 88.4000000000 False False 54 62 122 68 61 102 138 80 71 126 1226 2181.1900000000 83 1226 13 13 2180.2000000000 2181.9400000000 1.7400000000 402 4511 1.0000000000 3 3 2181.2000000000 100.0000000000 13 67 67.3846153846 False False 57 54 64 53 59 103 52 64 56 75 82 74 83 1227 2191.1400000000 83 1227 48 31 2188.7800000000 2193.2800000000 4.5000000000 409 6363 1.0000000000 1 1 2191.1400000000 138.4193548387 31 100 138.4193548387 False False 85 142 149 83 85 155 61 112 107 565 136 834 58 70 108 55 74 96 51 67 82 110 76 111 96 78 86 75 320 82 82 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1228 2200.0000000000 83 1228 94 94 2199.7600000000 2200.1900000000 0.4300000000 411 5530 1.0000000000 3 47 2200.0000000000 6968.8438697437 94 100 18111.0425531915 False False 18419 19232 10559 14718 9730 27919 22510 24764 29214 22305 14595 33217 13478 26386 16043 21056 28111 19663 28259 27387 22984 13488 22783 20505 22422 13398 17743 23302 13299 8727 24375 12910 12641 18790 7432 17759 15545 14503 17168 13450 30030 27478 13937 16263 18768 26261 13312 9622 16950 18303 13311 6775 15551 21384 22015 28688 21371 15577 13765 6625 14361 21846 17915 17401 13593 21108 18784 6369 12742 23629 29620 19158 10150 18097 14703 14113 16799 20610 7529 15799 16737 17825 18792 28611 24782 12511 19712 17262 12769 12923 10078 30706 17119 11510 1229 2214.3800000000 83 1229 9 8 2213.7200000000 2215.2000000000 1.4800000000 418 6360 1.0000000000 1 1 2214.3800000000 85.6250000000 8 60 85.6250000000 False False 67 196 82 65 83 68 58 66 1230 2225.0400000000 83 1230 23 17 2224.0300000000 2226.1200000000 2.0900000000 420 6361 1.0000000000 1 1 2225.0400000000 72.8235294117 17 100 72.8235294117 False False 62 72 61 52 79 63 66 65 56 87 53 71 75 88 83 87 118 1231 2244.3800000000 83 1231 96 94 2241.7200000000 2247.7700000000 6.0500000000 427 3988 4.0000000000 1 1 2244.3800000000 1035.0000000000 94 100 1035.0000000000 False False 1053 1215 716 1929 642 1590 930 1133 1471 1884 840 1574 720 1201 1180 1064 1379 1826 1173 1447 1487 882 1401 769 1251 900 1082 806 1310 415 1315 508 584 1185 293 1571 1155 767 990 717 1376 1489 1043 992 1167 1486 718 496 821 1155 662 188 1542 1097 924 1484 1295 733 1002 222 1757 1575 2251 937 781 1032 970 198 384 1228 1230 1110 417 1161 864 812 895 944 280 838 1206 887 580 1836 1488 793 1280 897 511 703 351 1310 885 652 1232 2273.0200000000 83 1232 9 9 2271.6600000000 2273.5300000000 1.8700000000 435 6367 1.0000000000 1 1 2273.0200000000 89.1111111111 9 50 89.1111111111 False False 80 259 53 79 81 67 63 60 60 1233 2289.7600000000 83 1233 125 65 2284.7600000000 2293.2100000000 8.4500000000 438 4104 60.0000000000 1 2 2287.9500000000 696.7519606686 65 100 5034.8923076923 False False 5745 3823 5279 5129 183 8216 7441 8356 4553 4203 6543 7804 8023 4610 2539 6398 5173 8881 59 9425 3178 1251 8537 5753 6915 3809 4184 3751 9746 5019 7535 1602 8540 7909 8093 2712 3894 4772 9083 7795 8583 5033 2067 4580 4332 6078 64 1015 4544 7963 4260 2751 1548 2725 2450 72 7249 70 2992 3623 8701 3790 7256 1243 7818 1234 2301.9500000000 83 1234 41 33 2300.6100000000 2304.2400000000 3.6300000000 440 4647 0.3392857142 70 112 2301.7300000000 887.0730375426 33 100 214.1515151515 False False 205 58 179 63 81 354 673 325 62 62 87 94 76 101 63 79 143 157 55 63 140 73 70 587 773 291 175 266 229 497 136 60 790 1235 2342.0700000000 83 1235 7 5 2341.2600000000 2342.8800000000 1.6200000000 457 6368 1.0000000000 1 1 2342.0700000000 125.6000000000 5 100 125.6000000000 False False 148 138 62 131 149 1236 2352.1200000000 83 1236 18 15 2351.3300000000 2354.7300000000 3.4000000000 462 6364 1.0000000000 1 1 2352.1200000000 69.9333333333 15 80 69.9333333333 False False 102 60 82 51 58 58 61 79 58 77 57 64 95 68 79 1237 2359.5700000000 83 1237 89 84 2358.8600000000 2361.1200000000 2.2600000000 463 4760 0.8135593220 46 59 2359.5600000000 137.3062541235 84 100 216.6190476190 False False 331 105 108 348 88 283 135 320 254 87 172 274 453 139 178 271 328 310 379 319 307 76 448 257 285 194 216 137 159 116 199 133 354 135 191 255 108 371 179 198 50 247 324 142 71 207 123 149 288 396 604 186 191 157 206 253 277 191 121 135 142 226 126 305 117 198 140 234 130 103 119 255 205 144 77 263 162 161 366 184 107 549 166 199 1238 2407.5600000000 83 1238 37 35 2405.8300000000 2409.9100000000 4.0800000000 481 6365 1.0000000000 1 1 2407.5600000000 154.4000000000 35 80 154.4000000000 False False 67 66 68 149 641 82 169 143 104 142 170 78 485 111 64 93 142 97 70 69 55 65 68 105 121 124 82 87 79 218 104 994 66 69 157 1239 2413.9500000000 83 1239 47 40 2412.3900000000 2416.0500000000 3.6600000000 481 6366 1.0000000000 1 1 2413.9500000000 164.3750000000 40 83 164.3750000000 False False 67 73 84 386 138 105 69 202 83 136 116 233 315 97 161 245 85 78 72 363 190 270 106 77 169 51 403 232 77 424 77 237 90 55 152 151 196 195 77 238 1240 2442.9500000000 83 1240 22 20 2442.2200000000 2443.7100000000 1.4900000000 491 5883 0.6666666666 3 3 2442.9500000000 100.0000000000 20 83 69.0000000000 False False 76 76 73 81 60 70 75 69 59 116 57 56 58 66 79 52 77 60 64 56 1241 2458.0800000000 83 1241 5 5 2457.4800000000 2458.8200000000 1.3400000000 492 5569 1.0000000000 4 10 2458.4600000000 319.3591964869 5 100 577.8000000000 False False 775 500 393 308 913 1242 2471.5000000000 83 1242 6 5 2471.0800000000 2472.3400000000 1.2600000000 497 6334 0.4000000000 4 5 2471.5300000000 110.5868105812 5 100 245.6000000000 False False 365 193 190 103 377 1243 2474.0000000000 83 1243 5 5 2473.8700000000 2474.6300000000 0.7600000000 499 6375 1.0000000000 1 1 2474.0000000000 203.0000000000 5 100 203.0000000000 False False 287 132 261 137 198 1244 2481.2200000000 83 1244 34 31 2480.3600000000 2482.3600000000 2.0000000000 501 6369 1.0000000000 1 1 2481.2200000000 83.0322580645 31 100 83.0322580645 False False 56 55 98 70 93 85 63 92 53 97 90 68 114 53 72 58 60 71 142 56 68 54 108 104 113 63 94 195 58 97 74 1245 2493.8600000000 83 1245 9 9 2493.1700000000 2494.2700000000 1.1000000000 505 6370 0.6666666666 6 6 2493.7800000000 100.0000000000 9 83 113.4444444444 False False 76 94 331 80 70 64 115 73 118 1246 2514.8500000000 83 1246 11 7 2514.4500000000 2516.0600000000 1.6100000000 510 4608 0.2187500000 30 32 2515.3500000000 105.1833717406 7 50 94.2857142857 False False 115 99 80 83 77 106 100 1247 2522.1400000000 83 1247 25 23 2520.5700000000 2524.4100000000 3.8400000000 511 6374 1.0000000000 1 1 2522.1400000000 138.1304347826 23 67 138.1304347826 False False 70 996 64 61 62 58 70 77 64 58 54 64 67 54 74 65 61 65 60 65 812 98 58 1248 2572.2200000000 83 1248 9 8 2571.3300000000 2572.6400000000 1.3100000000 524 6377 1.0000000000 1 1 2572.2200000000 75.3750000000 8 67 75.3750000000 False False 74 126 55 63 59 85 62 79 1249 2605.1100000000 83 1249 94 85 2603.6100000000 2606.8600000000 3.2500000000 530 6162 2.0000000000 1 1 2605.1100000000 171.8705882352 85 100 171.8705882352 False False 244 147 55 72 70 357 235 206 232 376 96 348 58 250 191 180 225 142 207 342 105 165 316 100 148 203 160 120 94 325 80 99 235 109 185 147 71 410 347 80 207 159 388 61 72 137 140 88 79 274 113 337 179 62 182 70 166 108 105 165 83 150 135 73 193 241 181 82 126 195 124 127 139 97 134 353 355 213 151 107 60 100 345 120 101 1250 2621.4800000000 83 1250 100 88 2619.3100000000 2625.0200000000 5.7100000000 531 5028 9.0000000000 1 3 2621.5400000000 1009.5512888863 88 100 9986.2613636363 False False 10713 9343 5513 11042 10527 14238 13005 13876 12484 2020 14814 8974 13301 10815 14103 6471 7416 11396 14437 13785 11380 5877 15266 13972 14897 1328 12512 6227 10682 8701 956 4778 15122 2922 11132 14351 6592 13818 6035 10067 10713 13811 3727 15184 10432 14323 6280 13982 12454 9243 12913 13886 15463 10018 12385 4053 13850 9914 10210 4637 4750 5234 7854 13765 16009 14654 13922 11347 6359 8102 6558 4781 1872 7926 1263 11926 14689 2715 12577 11524 9019 13994 6121 13514 3053 15168 14098 3631 1251 2663.1500000000 83 1251 7 7 2663.1200000000 2663.9900000000 0.8700000000 545 6376 1.0000000000 1 1 2663.1500000000 67.7142857142 7 17 67.7142857142 False False 70 63 73 69 89 51 59 1252 2668.1300000000 83 1252 11 11 2667.4400000000 2669.3000000000 1.8600000000 546 4936 0.4166666666 45 60 2668.1800000000 196.3154131287 11 100 137.9090909090 False False 172 104 75 129 71 152 57 194 258 246 59 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 1253 2716.3500000000 83 1253 5 5 2715.8800000000 2716.9600000000 1.0800000000 561 4902 0.8550724637 73 138 2716.5000000000 478.2457011702 5 100 467.0000000000 False False 467 327 404 229 908 1254 2721.9100000000 83 1254 33 28 2720.8100000000 2722.6800000000 1.8700000000 562 4828 0.5172413793 45 87 2722.0400000000 843.0331225409 28 100 236.4642857142 False False 80 77 63 1029 62 58 59 68 113 669 102 529 126 97 153 94 128 120 67 73 119 54 81 59 69 662 1754 56 1255 2733.6500000000 83 1255 7 6 2732.4200000000 2733.8500000000 1.4300000000 565 4807 1.0000000000 2 4 2733.5400000000 141.8292180656 6 83 103.3333333333 False False 64 70 115 128 151 92 1256 2742.2900000000 83 1256 5 5 2742.0700000000 2742.9700000000 0.9000000000 567 4866 0.7727272727 43 44 2742.4400000000 100.0000000000 5 100 108.0000000000 False False 101 71 81 50 237 1257 2790.1400000000 83 1257 90 85 2787.3800000000 2793.1600000000 5.7800000000 576 5253 0.2500000000 1 12 2789.2800000000 699.5319392022 85 100 302.0941176470 False False 479 202 83 124 694 488 390 345 875 654 143 379 414 404 352 190 347 562 205 404 609 204 243 357 209 236 550 160 129 113 93 435 124 279 131 772 680 130 339 228 809 149 95 165 171 88 76 176 533 173 708 338 76 383 75 317 202 191 249 318 198 169 275 477 310 65 263 110 110 269 193 121 283 194 184 800 618 366 285 179 74 87 710 138 153 1258 2800.0000000000 83 1258 94 94 2799.7100000000 2800.3400000000 0.6300000000 578 5699 0.9534883720 3 43 2800.0000000000 3850.3351541952 94 100 9409.0319148936 False False 10962 7960 4919 7088 2872 16280 14706 13113 13324 14308 4685 18874 6568 14164 8819 12258 12235 9154 14365 16116 12718 7754 13459 10953 8883 9878 7559 13232 4270 3914 15126 6476 6127 7084 4114 9812 6337 5221 8238 6421 17412 15344 7746 8957 9578 16237 7502 5991 8001 7614 6528 4050 8882 13276 11179 17094 9851 6806 8718 5030 7953 11325 7474 10242 4346 10296 8528 4303 8696 11215 14263 10633 5368 9083 6741 7325 9413 8406 3639 6356 7394 10138 10096 15771 15835 8238 9537 7480 5440 5363 4742 17049 9530 6089 1259 2833.1800000000 83 1259 5 5 2832.8900000000 2833.3600000000 0.4700000000 585 5158 0.8395061728 92 162 2833.0900000000 626.5930470658 5 100 948.6000000000 False False 944 516 717 515 2051 1260 2856.9400000000 83 1260 19 17 2855.1400000000 2858.2700000000 3.1300000000 590 6380 1.0000000000 1 1 2856.9400000000 110.9411764705 17 60 110.9411764705 False False 111 148 330 90 73 82 65 58 78 78 187 101 140 64 114 101 66 1261 2866.2700000000 83 1261 5 5 2865.9600000000 2866.7000000000 0.7400000000 593 5217 33.0000000000 1 1 2866.2700000000 168.6000000000 5 100 168.6000000000 False False 189 99 117 90 348 1262 2905.6800000000 83 1262 14 12 2904.8100000000 2906.7800000000 1.9700000000 601 6379 1.0000000000 1 1 2905.6800000000 67.4166666666 12 50 67.4166666666 False False 52 85 57 63 83 65 66 62 68 66 66 76 1263 2914.0700000000 83 1263 8 8 2912.6100000000 2914.7400000000 2.1300000000 602 6378 1.0000000000 1 1 2914.0700000000 60.5000000000 8 50 60.5000000000 False False 51 53 52 67 72 58 60 71 1264 3007.2800000000 83 1264 22 20 3005.6100000000 3009.0700000000 3.4600000000 623 6382 1.0000000000 1 1 3007.2800000000 77.6000000000 20 50 77.6000000000 False False 67 59 60 82 68 65 79 58 141 77 64 90 74 53 80 89 76 68 141 61 1265 3085.2800000000 83 1265 9 9 3084.3900000000 3086.9300000000 2.5400000000 638 5238 2.0000000000 1 1 3085.2800000000 65.6666666666 9 50 65.6666666666 False False 76 55 76 52 75 57 78 69 53 1266 3096.1100000000 83 1266 5 5 3095.5400000000 3096.4200000000 0.8800000000 641 5118 0.6363636363 52 55 3095.7300000000 119.2765236778 5 100 133.6000000000 False False 168 59 109 71 261 1267 3200.0000000000 83 1267 94 94 3199.4300000000 3200.3900000000 0.9600000000 663 5641 0.7878787878 3 33 3200.0000000000 2222.8556475508 94 100 4993.2872340425 False False 8076 2489 2301 2412 720 13302 6765 4626 5139 10326 970 12544 4171 4826 6597 6073 4570 4072 4893 10547 7816 5436 9937 7719 2576 7880 1761 7825 1000 1160 10885 3583 3726 1904 2359 6826 1661 1517 2891 3910 13159 11445 3409 4762 3795 12381 4516 2596 3235 2601 3196 3122 5495 8409 6622 12879 3797 2967 5558 3634 5084 8594 1754 4414 1036 4081 3853 2720 4962 3357 6544 5856 2188 4076 3535 3586 4313 2597 1393 2058 1634 6204 3412 8256 11296 5268 3336 2748 1906 1403 2273 12077 6169 2017 1268 3345.7800000000 83 1268 36 29 3344.8900000000 3347.3000000000 2.4100000000 697 5133 0.4736842105 4 38 3345.5100000000 514.2977904434 29 100 187.1724137931 False False 113 106 88 576 186 162 93 93 290 100 127 93 319 119 72 52 144 56 145 281 325 100 132 94 200 977 70 110 205 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 1269 3600.0000000000 83 1269 95 94 3599.3600000000 3600.7700000000 1.4100000000 769 5661 0.8461538461 3 26 3600.0000000000 4762.7554108790 94 100 3734.2872340425 False False 7196 1161 1332 1141 324 16906 3865 2242 2475 15180 376 7484 3400 2169 5968 3277 2169 1750 1887 6070 6215 4519 8129 7445 1307 9947 711 5830 434 528 7813 2685 2975 876 1775 5255 743 661 1671 3087 13684 8715 1986 2541 1886 17033 4427 1527 1619 1079 1796 2667 3817 5789 4643 14901 2130 1607 3340 3293 3617 9961 823 2372 471 1898 1975 2201 3436 1310 2955 2784 1185 2244 1918 2226 1806 1291 758 901 695 5366 1586 6639 9408 3540 1830 1332 942 553 1305 7702 5411 1124 1270 989.3200000000 84 1270 444 94 980.5600000000 996.8400000000 16.2800000000 1 6381 1.0000000000 1 1 989.3200000000 142.4361702127 94 100 142.4361702127 False False 87 112 91 109 119 139 299 120 143 100 141 163 214 189 138 470 150 121 101 106 142 74 186 109 124 140 86 112 152 176 92 134 116 101 107 99 278 133 56 92 120 97 102 94 110 114 113 105 102 149 142 114 176 185 153 106 442 142 173 80 86 163 392 104 186 91 115 124 238 131 186 102 199 273 124 90 159 109 126 101 213 71 103 295 118 151 86 73 75 119 129 137 141 139 1271 1000.0000000000 84 1271 94 94 999.8100000000 1000.1300000000 0.3200000000 6 6140 3.0000000000 1 1 1000.0000000000 11446.7765957447 94 100 11446.7765957447 False False 10148 11657 8831 9589 9668 16081 18985 14212 16859 9795 10257 10254 9735 17222 9414 17965 17194 10422 17104 12038 9446 10364 11525 12852 13296 12358 7354 13217 9143 11759 11195 9166 10473 11159 9028 9006 12267 7901 13852 9710 14076 14237 5768 7564 10075 14672 8492 13822 12117 10278 8688 9634 9705 10452 11837 13036 13419 6732 10206 9862 9246 15156 10622 15233 6861 13182 10770 10757 9858 13375 18788 8832 11586 10409 8409 8945 8247 13272 9005 11243 9896 12410 14706 17973 14134 9087 13615 9837 7920 10234 10414 13302 10958 10542 1272 1017.9900000000 84 1272 192 87 1013.6200000000 1023.4300000000 9.8100000000 10 6386 1.0000000000 1 1 1017.9900000000 121.4252873563 87 100 121.4252873563 False False 78 115 76 75 71 159 137 160 168 350 108 171 86 129 174 182 140 165 139 127 66 91 147 94 83 178 138 81 249 62 100 77 83 85 103 71 150 122 103 81 91 138 82 94 151 138 59 117 120 123 116 111 107 82 72 110 130 136 94 143 133 98 147 152 72 101 85 104 82 84 153 94 152 193 75 166 476 121 104 94 105 89 72 86 155 84 99 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 1273 1031.4000000000 84 1273 94 94 1030.9900000000 1031.8500000000 0.8600000000 15 5 0.9473684210 17 19 1031.4200000000 149.7202909413 94 100 444.5425531914 False False 499 460 584 285 435 734 678 648 716 335 289 454 407 533 344 534 506 345 512 669 563 364 442 521 484 198 277 616 496 390 435 201 360 581 313 645 639 420 395 423 836 556 498 305 387 374 190 184 347 569 412 182 258 705 588 529 419 461 372 94 357 657 592 454 319 362 598 138 495 559 735 366 184 517 374 501 355 330 354 376 220 547 609 274 606 296 529 654 493 226 265 690 455 304 1274 1043.5800000000 84 1274 41 28 1040.6800000000 1046.5200000000 5.8400000000 20 6384 1.0000000000 1 1 1043.5800000000 265.9285714285 28 100 265.9285714285 False False 71 2146 62 89 83 72 73 66 942 97 854 93 61 57 78 56 75 81 71 54 87 60 62 633 62 1231 54 76 1275 1049.1200000000 84 1275 12 7 1047.3500000000 1050.4800000000 3.1300000000 20 6385 1.0000000000 1 1 1049.1200000000 76.1428571428 7 60 76.1428571428 False False 85 81 101 66 72 68 60 1276 1060.6600000000 84 1276 6 6 1059.8800000000 1060.9000000000 1.0200000000 21 27 0.6956521739 12 46 1060.6400000000 7778.3762414182 6 100 22705.3333333333 False False 25533 25533 27387 57 20290 37432 1277 1085.0800000000 84 1277 238 93 1082.6600000000 1093.0600000000 10.4000000000 27 66 3.0000000000 1 1 1085.0800000000 177.2043010752 93 100 177.2043010752 False False 87 143 82 66 198 154 122 160 160 1461 139 129 82 92 131 147 142 103 139 207 127 82 109 117 234 123 700 158 93 124 107 824 113 164 88 98 173 81 91 109 184 142 141 77 163 180 131 112 165 78 136 91 81 132 113 120 65 122 121 73 112 109 90 110 88 140 114 99 185 181 87 131 179 81 91 85 107 125 121 712 116 168 1964 225 116 120 71 93 125 64 150 103 132 1278 1103.6700000000 84 1278 96 88 1103.0800000000 1104.3200000000 1.2400000000 30 6383 1.0000000000 1 1 1103.6700000000 177.6477272727 88 100 177.6477272727 False False 132 150 106 94 82 253 160 96 211 211 109 126 64 200 115 292 218 107 93 196 197 176 139 168 106 277 146 78 107 153 271 210 285 100 170 154 147 137 270 54 191 127 168 147 212 328 141 87 225 139 99 137 165 142 149 269 94 197 223 260 307 233 241 160 109 141 129 225 193 223 110 293 407 255 292 140 143 134 318 263 163 144 128 237 226 84 116 359 1279 1111.6500000000 84 1279 6 6 1110.9800000000 1112.2500000000 1.2700000000 32 97 3.5000000000 1 2 1111.5600000000 154.2075400492 6 100 149.5000000000 False False 232 107 123 107 271 57 1280 1127.6000000000 84 1280 7 6 1127.0900000000 1127.8800000000 0.7900000000 35 6467 1.0000000000 1 1 1127.6000000000 74.1666666666 6 33 74.1666666666 False False 80 51 61 59 130 64 1281 1131.5600000000 84 1281 72 64 1130.7100000000 1133.3500000000 2.6400000000 36 6471 1.0000000000 1 2 1131.3800000000 100.0000000000 64 100 145.6250000000 False False 133 109 113 91 163 87 160 150 87 144 74 63 60 158 109 282 237 93 162 229 246 110 87 178 161 68 79 68 210 64 287 152 165 203 148 138 196 191 80 179 93 126 147 197 219 102 73 249 174 90 137 95 103 106 79 221 132 102 73 338 142 65 175 368 1282 1140.8400000000 84 1282 5 5 1140.1700000000 1141.4300000000 1.2600000000 38 106 1.0000000000 23 43 1140.7500000000 370.6191261718 5 100 1533.0000000000 False False 1830 1256 1531 414 2634 1283 1146.1200000000 84 1283 16 14 1145.0800000000 1147.0500000000 1.9700000000 40 6466 1.0000000000 1 1 1146.1200000000 66.9285714285 14 83 66.9285714285 False False 62 61 62 62 76 56 59 78 54 88 61 58 78 82 1284 1162.0000000000 84 1284 83 69 1160.8500000000 1163.8400000000 2.9900000000 42 6483 1.0000000000 1 1 1162.0000000000 167.8260869565 69 100 167.8260869565 False False 71 74 86 52 113 66 94 123 1889 54 125 119 117 74 120 74 78 62 84 73 1372 74 74 60 119 578 84 59 73 92 82 92 124 103 75 74 77 96 51 62 63 100 67 78 59 78 95 101 94 106 59 128 76 94 85 80 99 92 87 1357 99 987 106 66 72 63 73 75 72 1285 1167.0000000000 84 1285 32 26 1165.7100000000 1168.0300000000 2.3200000000 44 6484 1.0000000000 1 1 1167.0000000000 83.6153846153 26 50 83.6153846153 False False 58 110 86 85 142 87 68 93 66 75 81 53 129 57 146 57 71 85 87 65 104 70 65 103 67 64 1286 1178.4600000000 84 1286 44 41 1177.1000000000 1181.5900000000 4.4900000000 49 135 19.0000000000 1 1 1178.4600000000 1264.9268292682 41 100 1264.9268292682 False False 2689 100 79 201 1497 3080 358 94 2647 993 274 484 1807 2176 57 2385 2059 315 3540 71 3089 2649 2740 2049 176 2936 2282 1077 820 178 2328 3543 70 86 76 157 144 404 1296 607 249 1287 1188.0100000000 84 1287 16 13 1187.0200000000 1189.1200000000 2.1000000000 51 6482 1.0000000000 1 1 1188.0100000000 66.3846153846 13 50 66.3846153846 False False 52 64 60 69 79 85 71 68 75 57 65 63 55 1288 1192.6000000000 84 1288 108 92 1190.9800000000 1194.1600000000 3.1800000000 52 6273 0.5000000000 2 6 1192.6700000000 251.6842667858 92 100 414.9673913043 False False 472 924 208 280 162 212 66 227 154 689 340 326 606 98 237 95 103 261 364 76 175 308 189 653 538 571 288 251 194 429 231 669 666 139 556 316 557 1016 439 182 236 760 569 853 432 590 1179 143 273 663 377 914 766 307 323 941 548 595 650 244 65 905 117 411 165 162 820 218 164 589 685 751 492 661 510 120 151 663 472 272 61 82 239 403 610 448 204 199 173 320 695 720 1289 1196.1800000000 84 1289 6 6 1195.1600000000 1196.8200000000 1.6600000000 53 6462 1.0000000000 1 1 1196.1800000000 87.5000000000 6 17 87.5000000000 False False 63 100 55 74 145 88 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 1290 1200.0000000000 84 1290 94 94 1199.8700000000 1200.1200000000 0.2500000000 53 6037 0.8750000000 2 8 1200.0000000000 509.4220383717 94 100 14434.5319148936 False False 10843 13960 10953 13382 11190 19211 19763 19046 23208 14452 15710 19767 10937 23627 9973 22799 23013 15960 20660 18011 15438 11021 14667 17135 18698 13184 11605 17897 10695 10809 13645 12270 10761 14033 11159 10028 13663 11156 14944 9488 17930 18429 12449 11183 13401 16871 12506 13634 13868 13175 10943 11634 12263 15672 16944 16825 14816 11461 11183 11686 11034 18244 15978 16671 10791 16440 15691 11024 11618 17104 22348 11129 14785 12936 10663 11533 12342 16271 11417 11565 15008 13861 18016 21098 17199 10330 17961 13749 10660 12295 10831 16391 13050 11179 1291 1209.3800000000 84 1291 6 6 1208.2700000000 1210.1000000000 1.8300000000 56 6461 1.0000000000 1 1 1209.3800000000 68.0000000000 6 80 68.0000000000 False False 60 54 64 92 73 65 1292 1216.6900000000 84 1292 29 25 1215.9700000000 1218.5100000000 2.5400000000 57 6464 1.0000000000 1 1 1216.6900000000 68.3200000000 25 83 68.3200000000 False False 72 66 61 58 87 70 63 59 66 84 91 101 57 67 63 64 72 69 54 75 71 59 55 66 58 1293 1230.0900000000 84 1293 64 54 1229.3800000000 1230.9600000000 1.5800000000 64 6465 1.0000000000 1 1 1230.0900000000 126.1481481481 54 100 126.1481481481 False False 94 181 123 76 177 127 352 66 66 138 71 107 67 145 120 98 110 174 96 74 104 83 85 102 119 93 59 170 53 76 66 74 62 62 147 71 157 199 242 204 189 159 97 75 240 175 194 361 170 63 58 133 64 144 1294 1236.8000000000 84 1294 99 94 1236.2000000000 1237.6000000000 1.4000000000 67 175 2.0000000000 1 1 1236.8000000000 202.3936170212 94 100 202.3936170212 False False 188 235 138 167 161 292 266 244 310 325 238 281 202 258 170 285 276 224 271 236 241 163 211 246 270 244 212 223 137 165 264 158 148 205 129 192 239 121 279 135 250 295 168 166 205 261 87 235 187 178 136 103 165 191 226 318 223 113 172 104 157 218 212 243 120 234 189 132 178 239 287 161 188 181 148 171 150 225 151 161 208 194 204 310 286 158 254 190 130 120 125 244 160 165 1295 1243.5000000000 84 1295 20 17 1242.5400000000 1244.2600000000 1.7200000000 68 6463 0.5000000000 3 4 1243.4900000000 180.5449168276 17 100 243.8235294117 False False 66 61 832 67 61 69 74 224 63 60 99 76 50 67 1795 421 60 1296 1250.8200000000 84 1296 9 7 1250.3300000000 1251.3100000000 0.9800000000 71 184 0.8333333333 4 6 1250.6500000000 160.7761534285 7 67 151.1428571428 False False 153 88 215 171 54 82 295 1297 1253.7400000000 84 1297 97 86 1253.2100000000 1255.2500000000 2.0400000000 71 210 10.0000000000 1 1 1253.7400000000 437.9418604651 86 100 437.9418604651 False False 215 140 102 599 522 241 508 476 171 119 1024 1111 523 191 506 103 173 839 880 322 328 189 611 684 813 80 1493 146 333 70 147 591 68 226 450 127 440 153 1021 120 789 102 654 1704 1211 157 487 512 888 1360 668 828 275 396 86 633 363 874 141 97 124 151 356 670 377 458 168 78 138 82 162 200 115 300 488 167 231 315 349 585 186 964 112 1001 729 77 1298 1259.4200000000 84 1298 94 94 1259.0100000000 1259.8500000000 0.8400000000 72 5975 0.7586206896 24 29 1259.3800000000 259.4996951965 94 100 859.5319148936 False False 743 828 647 591 620 1156 892 1045 1071 2899 478 968 504 1081 590 1042 972 700 888 1106 905 690 715 925 878 764 1624 956 689 490 914 2351 696 797 630 770 604 637 735 672 977 1060 537 739 685 992 573 701 874 784 569 607 573 753 859 929 894 594 711 598 512 1000 535 936 636 885 897 581 514 776 1112 651 658 786 666 695 761 994 670 819 1737 805 775 3691 1122 508 899 671 667 644 608 931 671 711 1299 1263.3400000000 84 1299 78 76 1262.7400000000 1263.9400000000 1.2000000000 73 5369 2.0000000000 1 1 1263.3400000000 266.3815789473 76 100 266.3815789473 False False 341 122 152 100 108 297 116 207 234 537 209 158 320 137 71 128 81 341 761 207 214 231 636 208 84 686 173 59 119 348 324 148 264 268 254 125 492 218 197 178 254 692 731 343 262 152 119 676 369 390 126 310 79 225 132 132 159 67 133 689 127 184 93 193 218 164 290 507 448 194 264 390 610 126 412 132 1300 1267.2600000000 84 1300 6 6 1266.7100000000 1267.3600000000 0.6500000000 75 249 9.0000000000 1 1 1267.2600000000 120.6666666666 6 80 120.6666666666 False False 140 89 55 245 79 116 1301 1272.7500000000 84 1301 87 84 1271.5800000000 1275.5700000000 3.9900000000 76 261 3.0000000000 1 1 1272.7500000000 11777.0714285714 84 100 11777.0714285714 False False 2937 439 193 15109 1813 217 9659 108 2571 68031 25681 11059 2153 2552 92 2031 19376 11911 1620 3800 1236 27967 10613 21426 1843 50609 2737 117 56 1344 4682 23404 4063 23948 2382 16159 376 31096 473 26490 766 25280 69796 104471 2321 26471 2072 18278 66350 15501 22405 558 10592 13977 3883 22793 70 165 2655 970 217 2203 11464 3559 165 459 5605 2797 1184 3710 2258 2590 274 2206 14836 189 4843 6551 3156 59466 761 17182 1783 69 1302 1277.0200000000 84 1302 11 7 1276.4200000000 1278.3800000000 1.9600000000 78 6460 1.0000000000 1 1 1277.0200000000 76.4285714285 7 50 76.4285714285 False False 91 81 54 69 94 79 67 1303 1280.6300000000 84 1303 27 16 1279.4100000000 1282.0300000000 2.6200000000 79 6459 1.0000000000 1 1 1280.6300000000 195.7500000000 16 67 195.7500000000 False False 59 72 116 63 154 420 221 57 304 645 481 227 76 54 122 61 1304 1290.9000000000 84 1304 94 78 1290.0600000000 1293.6600000000 3.6000000000 83 6456 1.0000000000 1 2 1290.8800000000 391.1594576525 78 100 202.1666666666 False False 153 132 67 513 78 128 102 198 89 170 399 196 264 128 64 57 116 182 399 223 166 179 204 536 99 329 121 91 93 324 149 406 112 132 90 571 167 241 80 291 347 850 86 161 58 109 305 266 338 123 122 130 134 1524 84 159 58 84 301 145 97 90 86 90 107 64 201 58 73 126 79 116 261 131 153 67 452 95 1305 1296.3800000000 84 1305 49 44 1295.8300000000 1297.5000000000 1.6700000000 85 330 3.0000000000 1 1 1296.3800000000 1335.0227272727 44 100 1335.0227272727 False False 3717 288 228 440 84 1765 3968 709 124 3031 1070 387 623 3252 2423 152 2700 65 2338 394 3858 1898 2488 2826 1662 282 2705 2459 1139 1182 329 2809 2641 284 158 215 165 118 150 1031 1535 644 289 116 1306 1301.0700000000 84 1306 109 85 1300.1400000000 1303.2400000000 3.1000000000 89 348 0.8000000000 1 5 1302.2000000000 1574.7338799140 85 100 319.5176470588 False False 204 255 353 157 290 522 84 441 3186 179 164 110 281 350 113 206 195 90 279 221 171 83 82 153 2118 151 334 318 1735 118 255 335 148 184 78 129 188 205 174 160 168 157 194 204 88 289 209 175 103 96 184 222 165 238 166 164 108 488 117 241 86 213 211 275 570 230 172 207 171 63 197 1836 130 88 2680 328 74 170 89 142 101 79 149 168 155 1307 1309.9600000000 84 1307 94 85 1309.3400000000 1310.7000000000 1.3600000000 90 272 2.0000000000 1 1 1309.9600000000 175.8117647058 85 100 175.8117647058 False False 263 273 176 198 98 244 109 212 328 241 67 162 158 111 323 332 136 151 272 330 104 183 144 109 170 75 259 104 163 143 226 163 183 361 113 174 155 153 140 261 87 164 137 86 130 186 75 159 105 128 79 171 81 179 187 297 186 238 164 130 267 67 96 310 88 210 260 228 200 112 140 261 128 218 140 263 340 205 102 148 63 71 100 114 277 1308 1320.2900000000 84 1308 59 49 1319.8200000000 1321.2300000000 1.4100000000 95 6458 1.0000000000 1 1 1320.2900000000 95.6734693877 49 100 95.6734693877 False False 148 87 60 86 124 88 117 161 91 66 80 103 121 136 90 226 99 119 53 149 75 81 76 84 116 64 189 99 79 115 128 80 57 99 91 79 119 90 70 65 64 59 65 63 69 61 85 71 91 1309 1327.0100000000 84 1309 7 6 1326.8200000000 1327.7200000000 0.9000000000 99 6457 1.0000000000 1 1 1327.0100000000 66.0000000000 6 50 66.0000000000 False False 53 61 79 86 58 59 1310 1335.6700000000 84 1310 5 5 1335.4900000000 1335.8000000000 0.3100000000 103 404 0.8923076923 20 65 1335.6200000000 1005.2982458013 5 100 2840.8000000000 False False 4175 2746 2483 1650 3150 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 1311 1346.3500000000 84 1311 88 87 1345.9200000000 1346.9000000000 0.9800000000 110 383 0.5833333333 7 12 1346.3400000000 215.7845091335 87 100 623.8390804597 False False 448 992 1874 600 1287 1884 113 279 1732 488 227 451 659 1395 518 665 355 201 597 726 428 227 176 337 397 206 1314 213 1036 370 426 571 255 1198 442 409 224 593 441 683 334 394 747 153 69 533 289 1446 432 630 176 198 769 344 677 457 566 567 394 2535 342 950 110 1141 598 1621 3047 896 610 567 521 479 524 502 423 163 354 702 163 584 157 369 214 285 211 976 618 1312 1351.0900000000 84 1312 55 48 1350.6300000000 1351.6200000000 0.9900000000 111 5339 4.0000000000 1 1 1351.0900000000 166.2916666666 48 100 166.2916666666 False False 60 194 78 199 51 504 251 330 132 180 111 104 104 70 122 250 77 64 111 85 198 72 86 177 205 63 160 344 690 146 259 285 153 139 236 173 335 112 71 116 86 80 127 104 64 266 95 63 1313 1355.2800000000 84 1313 6 6 1354.8200000000 1356.3800000000 1.5600000000 114 439 0.7857142857 13 14 1355.4300000000 126.7018517458 6 100 302.3333333333 False False 524 294 281 51 142 522 1314 1364.0300000000 84 1314 34 26 1362.3600000000 1364.7300000000 2.3700000000 117 6522 1.0000000000 1 1 1364.0300000000 135.4615384615 26 100 135.4615384615 False False 221 101 74 64 126 81 110 173 103 72 104 91 125 108 255 579 101 112 245 79 85 150 57 76 166 64 1315 1370.2400000000 84 1315 45 37 1368.3500000000 1371.1400000000 2.7900000000 118 6523 1.0000000000 1 1 1370.2400000000 243.1621621621 37 100 243.1621621621 False False 83 1278 652 98 276 71 64 92 293 138 68 118 60 60 98 368 240 332 179 261 110 226 126 1300 67 58 83 69 129 61 58 88 458 63 574 641 57 1316 1376.5600000000 84 1316 40 31 1375.9100000000 1377.6900000000 1.7800000000 119 6524 1.0000000000 1 1 1376.5600000000 109.3548387096 31 100 109.3548387096 False False 56 62 80 112 226 74 206 126 84 115 64 116 63 106 55 81 66 178 108 104 139 235 110 136 73 77 199 88 57 105 89 1317 1388.4800000000 84 1317 41 39 1387.9300000000 1389.0500000000 1.1200000000 124 6525 1.0000000000 1 1 1388.4800000000 132.6410256410 39 100 132.6410256410 False False 77 88 105 241 52 146 72 78 78 273 109 182 98 88 187 85 366 100 77 94 182 139 66 59 223 78 199 103 157 337 109 117 91 183 68 53 128 136 149 1318 1391.3400000000 84 1318 48 40 1390.8100000000 1392.1800000000 1.3700000000 125 6526 1.0000000000 1 1 1391.3400000000 126.4500000000 40 100 126.4500000000 False False 114 103 101 100 61 81 193 240 105 79 110 254 69 124 59 158 106 238 119 126 69 211 55 146 137 79 204 69 281 57 159 142 92 63 77 149 91 66 119 252 1319 1395.4200000000 84 1319 6 5 1395.3000000000 1396.0900000000 0.7900000000 127 468 0.2857142857 14 14 1395.3700000000 100.0000000000 5 100 112.2000000000 False False 144 96 73 65 183 1320 1409.0100000000 84 1320 7 7 1408.8700000000 1409.4000000000 0.5300000000 131 6512 1.0000000000 1 1 1409.0100000000 63.4285714285 7 50 63.4285714285 False False 82 56 71 61 64 55 55 1321 1412.1200000000 84 1321 72 65 1411.5100000000 1414.3200000000 2.8100000000 132 6513 1.0000000000 1 1 1412.1200000000 116.3692307692 65 100 116.3692307692 False False 103 200 73 76 93 103 110 161 71 164 65 176 75 78 71 219 147 129 72 96 86 126 214 57 110 231 95 96 155 131 104 153 72 87 145 97 117 101 100 68 82 208 78 174 80 71 176 91 71 86 130 288 65 107 117 144 122 92 110 250 83 87 88 73 64 1322 1418.8200000000 84 1322 94 93 1418.3500000000 1419.2800000000 0.9300000000 135 6254 0.6666666666 3 3 1418.8000000000 100.0000000000 93 100 159.8602150537 False False 132 136 119 178 129 87 204 146 179 173 266 375 183 206 172 81 222 180 267 172 165 139 125 211 181 187 191 253 80 131 199 153 103 110 90 68 158 102 138 62 171 161 158 182 117 210 153 194 99 129 235 142 203 193 239 213 116 187 134 178 181 111 216 128 124 164 156 220 236 162 205 149 111 133 105 183 105 131 73 220 77 186 171 92 143 87 141 176 152 143 262 170 87 1323 1422.1200000000 84 1323 87 79 1421.6100000000 1423.3700000000 1.7600000000 136 6514 1.0000000000 1 1 1422.1200000000 157.6582278481 79 100 157.6582278481 False False 160 148 103 93 55 285 194 243 222 88 72 114 105 125 116 249 225 73 249 175 206 85 106 231 85 88 144 327 66 243 239 131 230 230 379 213 140 94 295 142 117 101 175 225 122 75 257 146 94 96 260 123 67 93 110 294 64 78 232 110 196 168 224 110 120 64 210 78 235 221 325 213 94 125 80 78 93 83 131 1324 1428.4200000000 84 1324 74 62 1427.2100000000 1429.1400000000 1.9300000000 138 6515 1.0000000000 2 2 1427.7800000000 100.0000000000 62 100 80.0645161290 False False 72 78 59 68 88 83 129 99 53 101 65 65 73 88 78 114 62 59 83 81 85 80 140 94 87 60 57 57 82 60 83 79 110 62 70 90 127 92 78 58 64 79 78 98 110 63 69 82 80 67 68 95 73 82 74 80 61 77 58 90 90 77 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 1325 1445.6600000000 84 1325 5 5 1445.4100000000 1445.9200000000 0.5100000000 144 497 0.8684210526 26 38 1445.6500000000 261.7577146719 5 100 664.2000000000 False False 394 186 171 2200 370 1326 1449.7600000000 84 1326 41 41 1449.3200000000 1450.4800000000 1.1600000000 146 6516 0.4000000000 1 5 1449.7600000000 729.2194911807 41 100 212.9756097560 False False 120 151 74 249 86 213 231 104 1150 180 72 83 104 124 130 416 92 90 117 208 174 564 86 598 60 117 130 255 109 87 167 108 233 182 269 135 204 245 106 78 831 1327 1452.3000000000 84 1327 9 8 1451.6800000000 1452.6400000000 0.9600000000 147 6521 1.0000000000 1 1 1452.3000000000 61.2500000000 8 33 61.2500000000 False False 60 52 66 56 62 72 59 63 1328 1455.4900000000 84 1328 95 94 1455.0300000000 1456.1700000000 1.1400000000 149 6491 1.0000000000 2 2 1455.4600000000 100.0000000000 94 100 313.9148936170 False False 322 272 268 388 299 342 335 427 351 523 364 506 352 252 286 206 254 361 425 293 237 244 330 367 446 277 368 534 280 253 199 292 246 436 173 227 423 196 312 184 604 288 386 238 408 511 355 259 253 340 280 223 325 459 401 464 261 280 212 223 363 214 471 190 212 167 167 236 327 329 384 329 190 307 192 222 242 171 145 169 1016 280 313 468 285 284 163 344 226 340 230 380 338 194 1329 1463.1800000000 84 1329 106 80 1462.2200000000 1464.8300000000 2.6100000000 150 611 2.0000000000 1 1 1463.1800000000 913.3250000000 80 100 913.3250000000 False False 240 335 4679 1780 1639 5797 68 251 5840 214 494 1103 132 146 2547 1047 1456 234 199 771 147 270 462 3081 110 498 604 1431 124 1724 276 982 1197 110 384 2867 389 1196 63 1460 670 382 144 248 1255 967 594 258 566 100 83 1126 817 1311 122 2197 74 456 2060 217 1934 3772 484 236 96 149 208 569 227 54 164 205 456 150 137 306 73 239 3511 102 1330 1471.4700000000 84 1330 10 5 1471.1100000000 1472.2100000000 1.1000000000 153 6492 1.0000000000 1 1 1471.4700000000 80.2000000000 5 33 80.2000000000 False False 118 67 85 65 66 1331 1477.3700000000 84 1331 88 88 1476.7000000000 1478.4300000000 1.7300000000 156 778 57.0000000000 1 1 1477.3700000000 2573.0909090909 88 100 2573.0909090909 False False 5541 3183 3096 1587 707 6422 170 3378 4885 1429 2184 848 520 7445 703 2981 2877 846 1772 7204 3265 5309 2169 2056 1277 838 2337 3186 204 2673 811 3277 1930 1510 4117 2256 4909 3245 2163 1532 3023 840 3392 1603 2566 1174 5666 2565 502 823 3951 1857 1611 2905 1750 1700 1053 3025 1316 2179 2140 2685 3135 189 704 7914 1053 4445 2660 4076 3710 4594 1161 4579 870 5667 236 1494 6648 119 3574 1449 4544 1862 2770 1038 769 2004 1332 1500.0000000000 84 1332 94 94 1499.8300000000 1500.1300000000 0.3000000000 162 5433 0.9032258064 3 31 1500.0000000000 4598.1288931382 94 100 11116.9787234043 False False 11185 11815 9348 9092 7860 17280 13933 15274 20869 12210 9898 14884 7157 19273 8705 14907 16947 10839 15685 16494 14523 9133 11211 12154 13466 6765 10003 13193 9573 6923 12215 8261 9308 10876 6914 10529 10328 10066 12218 8513 14078 14346 7861 10420 10387 12605 7972 6323 12577 10311 8107 4756 9079 12078 12465 11367 13079 9283 8959 4696 8348 13852 10799 12721 8745 13423 11956 4916 8245 13508 20096 10311 5870 12312 9286 10364 10491 13924 7081 10698 11485 12102 12177 16563 15475 7223 13687 9721 10062 7689 8317 12970 10975 9028 1333 1502.9400000000 84 1333 6 6 1502.9000000000 1503.2900000000 0.3900000000 162 6503 1.0000000000 1 2 1502.9300000000 100.0000000000 6 83 180.6666666666 False False 106 122 92 180 459 125 1334 1512.1200000000 84 1334 198 85 1508.4900000000 1519.6300000000 11.1400000000 165 6511 1.0000000000 1 1 1512.1200000000 579.0705882352 85 100 579.0705882352 False False 222 190 94 145 1066 160 690 948 1993 349 677 275 651 148 605 611 448 1062 1135 761 119 198 1047 737 1680 1563 204 190 1622 238 510 112 170 444 229 391 174 2084 1077 445 166 320 1406 340 158 234 85 226 1470 870 903 194 184 220 213 807 165 254 83 326 565 213 1983 152 562 347 151 291 571 145 217 514 421 176 5013 1057 56 349 345 270 276 122 916 140 281 1335 1522.4800000000 84 1335 92 88 1521.9800000000 1525.0100000000 3.0300000000 170 715 1.0000000000 1 3 1522.4300000000 134.8745538545 88 100 922.3409090909 False False 825 632 473 591 444 723 218 705 567 6869 1086 832 659 749 486 464 516 704 950 1194 843 525 682 602 1308 4428 1515 947 263 362 1853 429 1665 343 996 1297 774 597 740 1826 835 1106 486 1399 1473 1172 726 664 323 386 1873 779 912 698 666 520 470 783 596 439 436 395 970 169 432 969 460 572 642 600 495 773 380 554 2757 877 244 4058 1057 180 898 930 650 1254 335 1138 437 516 1336 1528.5800000000 84 1336 88 88 1528.2900000000 1529.4800000000 1.1900000000 171 854 0.9411764705 1 34 1528.5800000000 40766.4185453452 88 100 77774.0340909091 False False 81872 83526 37366 83282 31960 94775 26932 104567 86039 15431 109636 84691 58694 91346 41872 50803 95920 58724 106826 135972 159988 42422 72939 97137 126276 8894 169771 87324 12085 26913 10697 50114 134423 29945 115542 106791 61645 78302 86386 259299 125373 67271 45695 120281 228111 111253 57653 63270 33380 85684 217807 96510 103978 102915 57482 44482 83685 175460 93129 38889 23099 36870 116526 20825 53325 153730 51113 60517 74719 67899 37547 68566 25645 49414 6412 91803 15431 21512 119329 12308 120216 72007 62826 86230 37099 96669 51187 41856 1337 1532.7200000000 84 1337 7 6 1531.7200000000 1533.0300000000 1.3100000000 172 6485 1.0000000000 1 1 1532.7200000000 94.0000000000 6 33 94.0000000000 False False 164 87 92 71 72 78 1338 1538.2600000000 84 1338 11 8 1537.5500000000 1539.0200000000 1.4700000000 174 6487 1.0000000000 1 1 1538.2600000000 83.3750000000 8 67 83.3750000000 False False 116 76 83 116 74 64 64 74 1339 1544.9900000000 84 1339 89 60 1541.8000000000 1546.0100000000 4.2100000000 179 6486 1.0000000000 1 1 1544.9900000000 185.4500000000 60 100 185.4500000000 False False 117 145 99 76 109 1322 80 98 67 115 126 246 140 79 95 108 770 115 74 63 68 798 119 105 107 81 81 89 104 87 86 123 77 90 94 89 76 82 87 112 83 81 129 211 134 147 110 91 275 713 135 1628 167 55 73 67 62 104 100 163 1340 1548.9900000000 84 1340 15 13 1548.1500000000 1550.3500000000 2.2000000000 181 6488 1.0000000000 1 1 1548.9900000000 71.0769230769 13 40 71.0769230769 False False 75 78 87 62 92 93 67 62 66 60 63 53 66 1341 1554.2800000000 84 1341 42 32 1552.2300000000 1555.2400000000 3.0100000000 184 817 0.3333333333 3 15 1554.2800000000 168.9647854743 32 100 629.0937500000 False False 69 5187 70 270 117 67 72 59 3014 78 62 2558 89 63 51 85 62 75 53 85 63 72 56 55 73 92 131 77 81 2323 4822 100 1342 1562.8800000000 84 1342 58 37 1560.5100000000 1564.4700000000 3.9600000000 187 6490 1.0000000000 1 1 1562.8800000000 105.2162162162 37 100 105.2162162162 False False 188 79 64 64 111 131 110 61 64 73 98 98 95 109 121 143 94 164 147 115 155 118 120 86 54 101 150 133 117 90 110 79 68 87 70 113 113 1343 1568.4100000000 84 1343 7 7 1567.4800000000 1568.6100000000 1.1300000000 189 6489 1.0000000000 1 1 1568.4100000000 81.0000000000 7 67 81.0000000000 False False 113 68 59 67 54 100 106 1344 1571.2900000000 84 1344 94 83 1570.5600000000 1573.3700000000 2.8100000000 191 1096 9.0000000000 1 1 1571.2900000000 1574.7831325301 83 100 1574.7831325301 False False 159 244 511 413 577 642 102 571 808 29646 478 297 479 283 456 168 286 996 316 201 314 486 531 429 14907 740 226 185 294 16010 143 424 71 306 794 202 423 243 544 221 498 197 374 401 312 135 460 634 333 587 841 656 356 445 450 218 649 84 256 107 256 160 572 408 450 456 229 180 134 190 12342 337 125 28511 258 66 350 669 257 300 138 691 509 1345 1579.1600000000 84 1345 16 12 1578.0500000000 1579.9600000000 1.9100000000 194 6433 1.0000000000 1 1 1579.1600000000 76.7500000000 12 83 76.7500000000 False False 91 90 67 90 76 66 91 59 72 80 64 75 1346 1583.6400000000 84 1346 43 40 1582.9300000000 1584.6000000000 1.6700000000 197 1024 0.9130434782 13 23 1583.6100000000 338.4962280393 40 100 464.4500000000 False False 628 126 140 115 656 708 287 111 437 965 227 287 828 794 457 408 157 1087 504 818 1374 666 69 55 579 736 625 1012 123 578 723 59 101 58 125 145 438 499 643 230 1347 1594.4000000000 84 1347 30 20 1592.9700000000 1596.8800000000 3.9100000000 204 6432 1.0000000000 1 1 1594.4000000000 122.0000000000 20 100 122.0000000000 False False 158 115 100 62 115 140 118 130 89 65 62 143 174 116 100 78 136 375 82 82 1348 1601.8700000000 84 1348 86 76 1600.2100000000 1603.2900000000 3.0800000000 206 940 0.8000000000 4 10 1601.6900000000 2271.8515276038 76 100 747.1973684210 False False 323 203 110 129 101 305 193 610 70 74 2387 73 2170 738 138 131 2987 327 249 299 395 1066 2580 3303 106 145 1014 267 1312 186 581 232 3814 258 751 223 1399 3885 2196 336 220 111 121 3253 1856 3440 260 372 175 116 353 188 91 253 274 121 1102 182 216 209 133 283 170 261 399 110 640 206 267 1235 212 1784 156 2015 193 144 1349 1608.1900000000 84 1349 18 14 1607.1100000000 1609.4200000000 2.3100000000 208 6431 1.0000000000 2 2 1608.1600000000 100.0000000000 14 100 370.7857142857 False False 992 58 75 1085 758 79 60 62 80 74 82 241 1491 54 1350 1613.6400000000 84 1350 90 88 1612.4200000000 1614.2300000000 1.8100000000 210 6227 0.9090909090 3 11 1613.6400000000 1408.9460875375 88 100 5529.8636363636 False False 6579 3010 652 4633 3605 1043 1203 2159 186 2271 17084 580 12068 4215 6395 303 213 534 12575 3411 1416 3775 8487 1596 22753 1683 19229 3823 1147 113 890 721 12846 294 7854 21970 4422 6277 2794 17861 467 20108 1441 21179 19549 23925 3241 1856 2161 2353 24315 10627 15795 4720 4765 609 2937 1019 7103 208 256 265 1154 2351 1656 6556 3873 715 1786 1633 476 908 333 996 548 8541 159 1123 1128 1189 3469 12710 2786 22488 1225 13239 3395 622 1351 1619.9800000000 84 1351 12 9 1619.2100000000 1620.7100000000 1.5000000000 215 6430 1.0000000000 1 1 1619.9800000000 98.8888888888 9 50 98.8888888888 False False 130 80 133 84 74 118 66 125 80 1352 1629.6700000000 84 1352 78 65 1628.4800000000 1634.0300000000 5.5500000000 220 1293 51.0000000000 2 2 1629.3200000000 100.0000000000 65 100 2349.3230769230 False False 3814 100 58 60 896 804 4427 5839 82 6306 3300 752 81 8319 6718 2202 146 672 1778 8246 76 423 74 2029 202 98 664 67 2970 303 55 1381 72 9692 4745 1913 364 9462 6097 6077 145 678 729 67 66 629 8714 67 532 140 2113 436 527 1392 6456 427 2744 204 424 5875 3378 3467 1529 9514 1089 1353 1641.3400000000 84 1353 15 14 1640.8600000000 1642.0900000000 1.2300000000 227 6429 1.0000000000 1 1 1641.3400000000 892.2857142857 14 100 892.2857142857 False False 77 86 4087 1870 1210 58 73 78 53 115 79 587 97 4022 1354 1645.4100000000 84 1354 21 18 1644.8400000000 1645.7100000000 0.8700000000 228 1349 0.1754385964 1 57 1645.4500000000 173.7531354984 18 100 2218.2222222222 False False 126 15444 154 79 66 88 3490 5087 134 122 200 56 72 211 244 3696 10565 94 1355 1653.9100000000 84 1355 11 9 1653.3400000000 1655.1300000000 1.7900000000 232 6428 1.0000000000 2 2 1654.2400000000 100.0000000000 9 80 88.8888888888 False False 201 74 67 65 71 64 108 91 59 1356 1663.4800000000 84 1356 5 5 1663.3900000000 1663.6000000000 0.2100000000 236 1181 5.0000000000 1 2 1665.9000000000 8416.0985012764 5 100 21051.2000000000 False False 23953 18102 13467 19999 29735 1357 1667.0200000000 84 1357 76 73 1666.1500000000 1669.5200000000 3.3700000000 236 1137 0.5625000000 15 48 1666.8900000000 10267.9819605788 73 100 3937.3835616438 False False 1322 898 175 269 301 285 497 1317 15892 19596 1506 1177 87 9410 426 429 1738 2107 2699 14806 19532 556 208 483 4528 1329 10255 567 2359 1157 11349 211 9436 700 8371 21672 20982 1306 1057 481 237 19557 7270 20539 1172 2147 297 240 470 633 79 523 1445 190 1591 621 79 926 612 247 391 386 2130 842 802 922 6224 646 14181 808 8903 710 133 1358 1686.3800000000 84 1358 6 5 1685.6100000000 1686.8900000000 1.2800000000 243 6426 1.0000000000 1 1 1686.3800000000 251.8000000000 5 100 251.8000000000 False False 290 105 215 147 502 1359 1696.4800000000 84 1359 6 6 1695.6500000000 1696.7700000000 1.1200000000 246 6427 1.0000000000 1 1 1696.4800000000 68.0000000000 6 50 68.0000000000 False False 65 71 54 65 58 95 1360 1701.0800000000 84 1360 52 48 1699.4900000000 1702.9400000000 3.4500000000 248 6425 1.0000000000 1 1 1701.0800000000 131.6666666666 48 100 131.6666666666 False False 58 59 58 262 280 162 79 65 107 54 100 108 145 694 184 58 304 83 83 136 172 135 101 118 244 286 74 60 62 82 181 117 131 121 66 59 58 69 55 67 58 76 65 175 73 123 312 101 1361 1706.7800000000 84 1361 90 87 1705.8100000000 1707.5400000000 1.7300000000 250 1585 0.5000000000 2 8 1706.7400000000 1038.2123101709 87 100 442.5862068965 False False 497 400 107 177 480 443 763 565 308 122 297 877 285 800 631 228 290 1165 488 256 118 496 593 904 107 780 141 367 169 71 106 652 309 351 478 350 616 466 785 598 470 119 1402 369 244 197 361 675 60 222 706 1009 1635 482 682 353 212 187 392 404 180 120 685 455 909 463 465 313 450 207 128 105 354 135 222 628 78 224 454 284 680 291 222 101 1153 832 550 1362 1710.2100000000 84 1362 87 73 1709.3800000000 1712.0000000000 2.6200000000 251 6424 1.0000000000 1 1 1710.2100000000 134.7397260273 73 100 134.7397260273 False False 62 94 122 141 57 172 126 141 209 80 237 249 154 125 104 143 242 194 135 104 142 169 63 224 108 123 82 104 149 71 104 133 101 298 120 98 56 362 196 97 177 106 214 143 145 121 64 91 143 121 73 90 61 75 104 107 265 80 97 91 101 174 225 97 227 52 161 153 121 140 173 88 65 1363 1713.6700000000 84 1363 5 5 1713.6300000000 1713.7800000000 0.1500000000 252 1497 4.5000000000 1 2 1713.6500000000 158.1968577514 5 100 276.4000000000 False False 329 214 167 268 404 1364 1718.0100000000 84 1364 7 7 1717.4100000000 1718.3900000000 0.9800000000 254 6423 1.0000000000 1 1 1718.0100000000 108.4285714285 7 60 108.4285714285 False False 89 92 53 120 61 256 88 1365 1722.7600000000 84 1365 89 87 1722.3900000000 1723.2600000000 0.8700000000 256 1400 3.1428571428 1 7 1722.7200000000 736.7584366332 87 100 614.6436781609 False False 430 350 100 235 308 272 753 499 260 5253 147 357 968 224 527 640 360 263 1214 325 296 440 414 1230 2373 710 234 396 188 1868 131 844 271 463 642 259 453 314 1203 460 670 125 1825 435 197 131 304 463 342 792 1226 1741 404 397 370 255 186 512 369 170 154 537 441 705 334 317 243 432 238 134 159 281 194 1496 187 577 4567 243 493 212 769 173 261 52 1439 673 575 1366 1733.6000000000 84 1366 13 10 1732.8100000000 1734.5500000000 1.7400000000 259 1806 0.3157894736 1 19 1734.4200000000 3193.4940263351 10 100 2439.6000000000 False False 10380 103 3572 89 3167 79 70 74 1689 5173 1367 1738.4000000000 84 1367 13 12 1737.4500000000 1739.9300000000 2.4800000000 260 6422 1.0000000000 1 1 1738.4000000000 65.1666666666 12 50 65.1666666666 False False 61 58 68 66 64 65 77 53 55 57 53 105 1368 1743.0400000000 84 1368 5 5 1742.8600000000 1743.1200000000 0.2600000000 262 1721 7.0000000000 1 1 1743.0400000000 1375.0000000000 5 100 1375.0000000000 False False 2456 1390 747 677 1605 1369 1747.8100000000 84 1369 87 86 1746.5300000000 1748.1800000000 1.6500000000 265 1739 0.7894736842 3 19 1747.7800000000 547.2722516721 86 100 1059.4767441860 False False 1121 979 281 543 844 747 1670 1343 813 214 347 905 1891 569 1590 1471 782 709 2639 1025 764 222 1205 1177 2222 1717 603 938 482 713 309 1897 772 1023 1316 712 1211 925 2249 1145 1412 294 3659 872 471 404 807 1226 793 1723 2513 3384 1037 1118 1020 682 609 1079 866 459 323 1539 991 1761 977 945 726 1122 641 394 363 791 521 624 1546 175 611 1055 598 1624 568 502 162 2957 1726 1360 1370 1760.8000000000 84 1370 50 35 1757.9000000000 1761.5900000000 3.6900000000 271 6421 1.0000000000 1 1 1760.8000000000 119.8285714285 35 100 119.8285714285 False False 93 187 126 57 65 78 77 138 70 164 96 125 232 123 76 95 171 92 61 323 100 190 101 133 55 78 72 127 61 79 164 163 63 105 254 1371 1765.9700000000 84 1371 67 51 1765.0100000000 1767.8100000000 2.8000000000 272 1707 0.2222222222 12 18 1767.4400000000 379.0787565320 51 100 143.7450980392 False False 88 94 67 76 88 268 248 75 123 76 81 81 64 70 223 158 489 88 125 78 218 59 85 220 92 252 178 582 532 52 374 87 160 110 75 99 57 67 143 73 59 114 65 64 77 68 81 222 168 66 172 1372 1771.1500000000 84 1372 11 11 1770.5700000000 1771.5500000000 0.9800000000 273 6420 1.0000000000 1 1 1771.1500000000 72.1818181818 11 50 72.1818181818 False False 65 76 71 61 66 81 76 70 68 80 80 1373 1776.9100000000 84 1373 99 82 1774.8700000000 1777.6900000000 2.8200000000 276 1610 0.2222222222 5 18 1776.4800000000 719.5935142372 82 100 251.0853658536 False False 210 260 80 102 163 387 220 151 926 176 414 114 264 239 143 145 464 233 169 194 215 445 513 312 98 219 103 447 79 382 189 169 268 117 210 225 491 227 295 603 200 92 78 146 280 145 302 541 603 143 172 187 124 152 286 211 101 216 250 340 210 126 158 227 114 143 79 137 120 630 115 372 735 137 312 72 288 122 79 615 310 258 1374 1781.9300000000 84 1374 61 48 1780.2300000000 1786.4500000000 6.2200000000 277 6419 1.0000000000 1 1 1781.9300000000 96.6875000000 48 100 96.6875000000 False False 82 136 67 273 62 131 119 87 85 66 69 152 70 76 191 59 97 153 74 61 117 158 73 51 58 93 99 86 102 57 99 145 70 102 57 85 108 71 194 66 145 80 54 104 59 88 51 59 1375 1791.3000000000 84 1375 58 41 1789.6100000000 1793.4900000000 3.8800000000 280 2235 19.0000000000 1 1 1791.3000000000 2025.0731707317 41 100 2025.0731707317 False False 65 87 68 118 105 19863 107 108 95 86 66 54 13184 88 56 11761 68 64 79 67 119 107 60 56 134 63 72 69 59 109 81 113 78 66 11993 23240 70 55 129 95 71 1376 1800.0000000000 84 1376 94 94 1799.8700000000 1800.2200000000 0.3500000000 283 5781 1.0000000000 5 28 1800.0000000000 2322.8482278960 94 100 10303.8191489362 False False 9489 9854 7351 7517 6676 13523 13671 12392 14876 16952 9773 13850 8806 14473 7889 12840 13626 9801 16554 13787 11591 7151 10914 11003 11954 8344 13819 13812 7467 6649 10605 10908 7585 9434 5876 8603 8695 7974 10114 7315 14557 12620 7889 8793 10384 14670 9084 7265 10031 9060 8433 5701 8309 12285 12919 14431 10918 8895 8376 6010 6902 11253 9157 10771 7275 10800 9922 5687 8705 12264 15978 9449 7073 9359 8088 8559 9201 11618 6845 8879 14356 10296 12407 22562 12696 8103 9585 10431 7949 8152 6928 15402 9491 8273 1377 1804.7800000000 84 1377 88 88 1803.5600000000 1806.6200000000 3.0600000000 284 2105 4.0000000000 2 2 1804.7600000000 100.0000000000 88 100 3689.8295454545 False False 6821 7396 2341 9469 1157 5463 373 2495 4051 462 1269 6554 712 3411 811 3853 8681 7927 1085 8580 7950 3376 3415 1432 3269 259 1204 5979 666 2468 256 5574 3697 2973 8725 3823 4780 2154 6036 3643 7481 1464 1778 3678 2456 1006 3282 2505 985 6761 2931 843 1326 8309 1926 3235 8025 8047 7631 2824 1157 2292 7107 373 1111 9623 940 4980 7185 4980 3617 2653 1616 6039 175 7425 772 875 8362 164 7945 838 5458 1068 1683 809 794 3581 1378 1815.4800000000 84 1378 180 91 1811.8800000000 1820.8100000000 8.9300000000 287 1921 5.5000000000 1 2 1814.6500000000 227.2636341045 91 100 2218.6043956044 False False 1964 1385 1273 2659 2943 2326 2915 2131 2570 2100 2319 2864 2199 2136 3154 258 3187 2645 3329 3286 3648 1637 2236 1946 2683 64 2164 3677 2938 3570 1023 1595 1738 2226 151 3747 2974 1207 2175 1393 3396 1759 2357 993 2183 4237 2913 1988 2120 3245 74 3658 3597 2951 3422 1895 3152 184 3485 3691 2334 238 645 827 1777 3915 3140 3212 3531 59 1495 1387 2074 1308 1478 67 1722 549 2049 3983 2888 2244 3656 3365 2068 2073 2299 1097 2432 2035 211 1379 1825.1800000000 84 1379 36 32 1824.1100000000 1825.6400000000 1.5300000000 291 6444 1.0000000000 3 3 1825.1400000000 100.0000000000 32 100 103.0937500000 False False 115 55 103 92 151 114 71 116 107 82 53 79 72 120 65 77 344 62 59 94 299 106 84 154 62 76 71 56 73 92 97 98 1380 1829.9400000000 84 1380 12 11 1828.9000000000 1830.6100000000 1.7100000000 292 6441 1.0000000000 1 1 1829.9400000000 193.0000000000 11 80 193.0000000000 False False 558 56 315 209 72 70 55 589 58 62 79 1381 1835.1600000000 84 1381 48 39 1834.3400000000 1835.8500000000 1.5100000000 294 1835 45.0000000000 1 1 1835.1600000000 480.4871794871 39 100 480.4871794871 False False 76 94 65 5652 75 78 66 58 72 79 116 2480 121 2092 131 116 58 126 90 94 71 65 126 184 106 66 74 62 97 65 99 56 57 1002 4554 64 65 109 78 1382 1840.3900000000 84 1382 93 88 1839.5100000000 1841.1900000000 1.6800000000 296 2647 16.0000000000 1 1 1840.3900000000 748.2954545454 88 100 748.2954545454 False False 275 394 455 664 379 634 880 773 595 8641 247 1005 695 454 230 299 553 693 904 691 644 241 646 502 923 3247 865 638 436 284 2592 264 797 276 868 1223 230 424 391 1932 329 929 114 508 580 292 129 677 437 334 1074 843 700 576 243 351 530 731 1255 313 140 154 361 517 598 782 264 403 200 422 137 78 136 303 913 434 564 5932 564 289 923 1092 344 120 99 1534 444 274 1383 1846.1300000000 84 1383 87 76 1845.6200000000 1846.6500000000 1.0300000000 299 6442 1.0000000000 1 1 1846.1300000000 165.1842105263 76 100 165.1842105263 False False 92 211 174 85 257 212 158 368 228 84 227 162 125 195 80 123 206 144 139 149 107 101 229 300 493 150 96 96 100 177 82 195 215 98 133 307 118 211 190 138 74 75 260 233 83 448 142 112 110 190 110 169 341 73 111 141 110 296 119 76 207 155 129 64 154 102 174 181 67 187 142 83 93 202 310 76 1384 1848.1300000000 84 1384 5 5 1847.8800000000 1848.4400000000 0.5600000000 301 2500 0.7187500000 1 32 1848.2400000000 10597.8500503105 5 100 17573.2000000000 False False 31582 9362 11013 6910 28999 1385 1850.9300000000 84 1385 88 87 1850.4900000000 1852.0300000000 1.5400000000 301 2561 47.0000000000 1 1 1850.9300000000 5716.0000000000 87 100 5716.0000000000 False False 8956 1995 912 839 1228 3029 964 3555 1132 1537 282 10386 1753 1668 1043 172 308 25526 15608 341 1431 4098 2431 13742 528 9202 296 435 2055 512 636 40650 899 346 36788 6787 2501 1205 40569 931 29144 638 33060 3108 1606 1153 3401 891 309 8030 29126 17052 1625 2116 1402 409 421 1518 1239 935 495 1495 983 1389 23109 777 2152 1059 1463 1320 864 565 2178 4058 10681 846 692 1972 354 297 20352 7936 854 840 23729 1602 771 1386 1860.3200000000 84 1386 88 88 1860.0100000000 1861.0300000000 1.0200000000 304 2451 3.0000000000 1 2 1860.3200000000 146.7812752396 88 100 11478.1022727273 False False 18088 4422 1885 2151 2847 6590 2081 7440 2501 16368 3499 882 20189 3737 3850 2170 380 788 49329 28940 812 3009 10287 5341 27325 13629 18365 666 958 4636 9351 1431 73496 1878 784 64650 14894 6191 2536 66305 1979 51978 1368 60548 7097 4011 2796 7593 1907 649 15469 50353 33965 3545 5132 3147 917 974 3144 2590 2122 1126 3264 2142 3204 42693 1898 4475 2186 3327 2804 1914 1093 4912 12705 20386 1960 20577 4203 692 754 39319 16512 2249 1864 42544 3566 1739 1387 1864.1000000000 84 1387 5 5 1863.8300000000 1864.2800000000 0.4500000000 305 6440 1.0000000000 1 1 1864.1000000000 78.8000000000 5 50 78.8000000000 False False 122 70 66 61 75 1388 1866.8500000000 84 1388 51 42 1865.5400000000 1868.3400000000 2.8000000000 305 2364 68.0000000000 1 1 1866.8500000000 229.3333333333 42 100 229.3333333333 False False 89 60 307 114 1339 111 62 71 83 109 97 89 90 91 1106 62 79 103 580 61 137 89 103 79 73 127 80 113 123 202 195 53 83 65 923 123 1717 197 108 157 83 99 1389 1870.8700000000 84 1389 5 5 1870.8200000000 1871.4300000000 0.6100000000 307 6439 1.0000000000 1 1 1870.8700000000 78.4000000000 5 50 78.4000000000 False False 76 74 74 79 89 1390 1874.0400000000 84 1390 5 5 1873.8500000000 1874.1200000000 0.2700000000 308 3173 0.7380952380 3 42 1874.0400000000 6210.6296925384 5 100 14132.8000000000 False False 18517 15192 9869 6563 20523 1391 1876.8200000000 84 1391 97 87 1876.0500000000 1877.7000000000 1.6500000000 308 3262 14.0000000000 1 1 1876.8200000000 1026.5402298850 87 100 1026.5402298850 False False 1063 339 273 166 314 597 487 715 381 762 276 167 1750 199 269 205 132 3758 2552 113 203 520 673 2111 402 1591 113 274 318 233 293 7276 365 119 6448 975 295 179 7529 142 5234 76 4618 619 364 153 857 204 82 1434 4350 1928 182 412 418 118 218 383 345 207 65 146 536 320 4441 102 469 224 251 298 86 136 629 657 1874 456 833 407 258 97 3621 1342 265 143 4079 356 439 1392 1883.5800000000 84 1392 129 87 1881.7600000000 1888.6300000000 6.8700000000 311 6437 1.0000000000 1 1 1883.5800000000 259.1494252873 87 100 259.1494252873 False False 538 336 88 189 184 236 203 100 108 375 103 171 610 149 86 865 608 122 55 179 250 411 89 222 130 90 169 108 253 202 186 199 381 257 241 281 424 140 63 978 220 104 111 128 165 114 152 70 165 725 1220 280 178 452 65 98 65 379 183 137 462 64 164 137 773 130 112 325 405 269 183 147 259 351 90 363 152 114 202 135 89 422 276 118 696 218 500 1393 1893.4200000000 84 1393 31 27 1892.1300000000 1894.6000000000 2.4700000000 313 3306 9.0000000000 1 1 1893.4200000000 125.0000000000 27 83 125.0000000000 False False 257 92 215 53 93 122 94 59 184 147 89 79 478 79 138 411 70 59 71 61 101 64 78 55 76 78 72 1394 1900.0000000000 84 1394 94 94 1899.8900000000 1900.1200000000 0.2300000000 314 5485 0.9500000000 5 40 1900.0000000000 4353.4159537385 94 100 14006.7127659574 False False 14489 13220 8631 11223 9213 18872 19818 19128 20164 19369 12854 19811 12698 20178 11347 16823 19028 13624 23620 21382 16075 9526 16531 15688 18951 9518 15330 18802 10307 8353 14932 11570 10488 14320 7215 12463 13862 11478 14443 9442 20062 17728 11669 11246 15725 18769 11676 8558 12591 13578 10906 6175 11850 16999 19497 20642 14889 12703 11342 6604 10391 15822 13567 14526 9709 14027 13775 6233 11508 17096 23600 13350 8366 12870 10828 11945 12307 14911 7751 11798 16550 14452 16647 22663 17638 10475 14632 14697 10733 10565 8467 22477 13395 10865 1395 1905.8400000000 84 1395 63 57 1904.4500000000 1906.6800000000 2.2300000000 315 6438 1.0000000000 1 1 1905.8400000000 165.6666666666 57 100 165.6666666666 False False 176 78 483 302 98 145 142 73 129 182 177 205 98 107 150 151 92 72 168 247 82 124 241 105 334 129 77 174 91 333 180 86 186 101 165 173 336 174 231 79 88 128 90 61 260 145 97 167 148 97 85 517 110 222 134 298 120 1396 1909.3400000000 84 1396 8 8 1909.0600000000 1909.9400000000 0.8800000000 315 3390 9.0000000000 1 1 1909.3400000000 789.0000000000 8 100 789.0000000000 False False 1592 58 2028 790 72 72 577 1123 1397 1914.8000000000 84 1397 7 7 1914.0300000000 1915.6600000000 1.6300000000 316 6436 1.0000000000 1 1 1914.8000000000 321.4285714285 7 60 321.4285714285 False False 1529 62 70 62 103 57 367 1398 1917.6100000000 84 1398 12 11 1917.1000000000 1918.4400000000 1.3400000000 316 2704 0.7500000000 4 4 1917.6000000000 204.9329507857 11 100 354.3636363636 False False 115 361 179 1082 609 225 171 313 133 298 412 1399 1921.1000000000 84 1399 75 69 1920.5800000000 1921.9400000000 1.3600000000 316 2745 12.0000000000 1 1 1921.1000000000 321.3043478260 69 100 321.3043478260 False False 1100 126 390 192 123 75 75 305 182 247 292 63 704 381 98 248 133 519 251 79 81 295 760 97 474 597 437 64 617 182 446 81 2758 185 151 181 137 94 253 805 2922 165 247 199 143 83 67 303 117 108 456 313 89 75 180 61 67 100 74 146 63 126 106 508 227 176 523 148 100 1400 1928.1000000000 84 1400 68 66 1927.5500000000 1929.3400000000 1.7900000000 322 2787 3.0000000000 1 1 1928.1000000000 340.8333333333 66 100 340.8333333333 False False 1367 66 144 220 96 354 134 266 144 183 316 647 451 209 96 502 422 213 289 149 846 400 809 437 520 164 481 73 2928 239 189 197 110 73 101 168 738 2806 125 153 162 89 93 119 100 89 240 72 386 245 55 162 70 125 102 103 226 149 453 363 242 287 74 501 97 66 1401 1932.7900000000 84 1401 83 83 1932.0500000000 1933.7600000000 1.7100000000 323 2980 3.0000000000 1 1 1932.7900000000 464.5180722891 83 100 464.5180722891 False False 664 392 490 175 335 1558 511 587 587 84 356 453 570 588 544 738 363 423 618 626 219 478 439 563 569 423 251 477 163 506 145 1255 716 385 664 514 1074 635 522 159 601 245 145 183 612 369 85 645 659 912 627 875 304 269 550 466 396 171 177 819 303 443 666 641 472 295 509 111 78 179 192 323 268 345 154 890 692 374 92 107 782 463 247 1402 1937.0300000000 84 1402 5 5 1936.7800000000 1937.3900000000 0.6100000000 326 2910 3.0000000000 1 1 1937.0300000000 91.4000000000 5 67 91.4000000000 False False 80 138 60 114 65 1403 1940.3200000000 84 1403 81 81 1939.2800000000 1940.8700000000 1.5900000000 326 2888 3.0000000000 1 2 1940.3200000000 771.7389266853 81 100 664.5802469135 False False 140 175 158 855 465 320 596 930 240 460 1123 1005 659 330 582 188 1075 1506 386 302 267 921 857 1611 414 1943 220 286 153 140 219 2054 259 1584 112 965 138 2976 92 1419 150 1816 1531 977 387 1135 585 693 1916 1110 1372 177 759 685 252 1315 102 131 164 348 707 333 601 176 173 537 188 228 437 228 565 345 461 264 248 954 217 1008 184 1459 788 1404 1946.3100000000 84 1404 22 19 1944.0700000000 1947.9200000000 3.8500000000 327 3038 1.0000000000 1 4 1946.5600000000 170.6760450521 19 100 309.6842105263 False False 72 99 57 1438 134 231 120 57 1234 607 99 66 56 175 75 80 314 889 81 1405 1950.3000000000 84 1405 42 39 1949.4400000000 1951.2700000000 1.8300000000 328 6434 1.0000000000 1 1 1950.3000000000 105.2051282051 39 83 105.2051282051 False False 142 301 77 55 77 78 145 70 65 62 82 149 70 59 224 96 183 71 102 76 55 131 77 104 104 254 75 108 74 73 120 78 70 85 91 193 103 63 61 1406 1959.9500000000 84 1406 54 46 1958.8300000000 1960.6400000000 1.8100000000 332 5922 5.0000000000 1 1 1959.9500000000 152.6956521739 46 100 152.6956521739 False False 126 148 106 1190 197 54 104 104 195 76 69 50 81 512 78 379 81 126 119 95 105 288 160 159 69 56 80 209 73 69 76 108 56 57 73 87 70 120 61 67 149 505 96 182 57 102 1407 1967.2600000000 84 1407 8 7 1966.8900000000 1967.8100000000 0.9200000000 334 6435 1.0000000000 1 1 1967.2600000000 70.0000000000 7 50 70.0000000000 False False 80 70 71 73 68 57 71 1408 1971.5900000000 84 1408 6 6 1971.3600000000 1972.0500000000 0.6900000000 335 6556 1.0000000000 1 1 1971.5900000000 153.0000000000 6 100 153.0000000000 False False 119 173 148 55 110 313 1409 1978.6600000000 84 1409 48 37 1977.2800000000 1979.4600000000 2.1800000000 336 3727 1.0000000000 3 3 1978.5600000000 100.0000000000 37 100 84.6486486486 False False 79 69 60 84 90 65 76 71 77 82 56 66 130 154 71 117 77 123 205 92 99 97 60 54 67 57 66 77 72 70 86 78 70 60 96 87 92 1410 1984.7200000000 84 1410 5 5 1984.2800000000 1985.0000000000 0.7200000000 338 6555 1.0000000000 1 1 1984.7200000000 1179.6000000000 5 100 1179.6000000000 False False 1468 1249 582 633 1966 1411 1987.3900000000 84 1411 18 14 1986.2900000000 1988.4200000000 2.1300000000 338 3828 4.0000000000 1 1 1987.3900000000 75.9285714285 14 50 75.9285714285 False False 66 71 117 66 74 59 52 83 71 50 76 101 102 75 1412 1997.4600000000 84 1412 82 81 1996.8700000000 1998.5400000000 1.6700000000 341 3902 4.0000000000 1 1 1997.4600000000 276.9259259259 81 100 276.9259259259 False False 81 142 230 454 273 224 145 330 369 498 326 765 312 133 219 196 616 302 199 423 291 332 379 334 559 451 293 117 115 666 257 326 73 242 273 148 143 605 280 82 190 442 204 131 345 280 413 519 264 279 134 193 379 434 593 60 89 52 107 288 254 265 92 289 133 125 176 110 240 196 157 698 410 118 288 260 114 71 111 469 256 1413 2016.4100000000 84 1413 5 5 2016.3200000000 2017.0400000000 0.7200000000 347 6559 1.0000000000 1 1 2016.4100000000 660.4000000000 5 100 660.4000000000 False False 381 613 934 75 1299 1414 2021.9100000000 84 1414 12 9 2021.3400000000 2022.7300000000 1.3900000000 350 6558 1.0000000000 1 1 2021.9100000000 68.0000000000 9 33 68.0000000000 False False 81 85 55 67 57 72 70 70 55 1415 2028.1400000000 84 1415 18 17 2027.5700000000 2029.8900000000 2.3200000000 352 6557 1.0000000000 1 1 2028.1400000000 164.2941176470 17 100 164.2941176470 False False 52 326 71 64 365 510 65 71 69 111 97 57 62 118 623 71 61 1416 2046.1000000000 84 1416 95 94 2045.1300000000 2047.4200000000 2.2900000000 359 3419 0.8500000000 20 20 2046.0000000000 100.0000000000 94 100 283.5000000000 False False 342 297 156 233 215 525 341 362 390 710 275 450 156 389 305 363 389 251 412 455 176 254 418 207 333 234 423 212 246 173 401 188 117 244 138 335 246 242 289 160 517 485 177 279 339 465 163 195 272 267 152 115 178 372 210 478 335 154 300 74 267 181 260 274 213 294 282 105 130 331 443 359 209 265 176 159 320 348 104 254 412 198 257 628 432 266 333 237 161 255 133 446 191 147 1417 2065.0100000000 84 1417 5 5 2064.7900000000 2065.2400000000 0.4500000000 368 6561 1.0000000000 1 1 2065.0100000000 70.6000000000 5 50 70.6000000000 False False 64 69 88 58 74 1418 2078.2000000000 84 1418 89 88 2077.5100000000 2080.7200000000 3.2100000000 374 3567 3.0000000000 1 1 2078.2000000000 6060.0000000000 88 100 6060.0000000000 False False 940 1519 22581 1936 33404 40184 911 1805 42823 3225 1691 2638 1388 903 34590 317 1539 2159 2678 1283 1408 667 1459 1282 3437 2888 2142 1141 376 16058 2820 897 3193 123 1585 2774 792 1230 1236 5031 1757 2735 431 3280 2590 1602 653 1642 44477 1628 2198 2216 2600 1568 1284 233 1708 1315 2339 290 23294 724 1546 429 43128 1532 40109 34176 1408 860 769 573 124 1027 1080 1038 1043 3898 1337 345 1364 1752 703 1480 385 2623 40759 175 1419 2085.0400000000 84 1419 32 30 2083.8100000000 2087.0500000000 3.2400000000 376 6560 0.4000000000 3 5 2085.0200000000 131.9148637642 30 100 121.8333333333 False False 182 93 59 79 74 69 117 91 96 55 78 149 79 81 141 59 269 57 84 88 338 76 68 58 62 167 627 79 117 63 1420 2091.9100000000 84 1420 88 88 2091.4600000000 2093.8000000000 2.3400000000 378 3590 6.0000000000 1 2 2091.8200000000 101.1960795926 88 100 1021.2727272727 False False 814 954 840 588 859 1189 1231 1386 1456 3505 436 798 1583 744 834 297 540 741 1815 1680 835 585 751 1087 1851 1943 2310 656 561 395 1394 512 1977 463 774 1940 684 491 735 2875 547 1799 297 1457 769 448 391 1178 866 430 2295 2097 1168 778 662 388 527 842 1417 400 486 224 640 1105 1185 1796 269 1130 823 575 414 293 154 838 236 1410 996 3787 996 486 682 1787 948 203 324 2726 960 534 1421 2113.6400000000 84 1421 110 86 2111.8300000000 2115.7800000000 3.9500000000 384 6359 2.0000000000 1 1 2113.6400000000 183.4418604651 86 100 183.4418604651 False False 173 186 76 130 74 240 135 200 226 238 103 221 123 190 103 130 148 170 226 215 104 109 182 143 453 59 194 259 154 64 153 72 77 766 133 153 672 112 131 103 808 214 495 112 475 222 152 191 100 78 279 222 224 131 107 88 119 110 253 79 111 120 154 83 159 296 274 164 147 74 136 181 141 174 154 127 132 213 56 149 237 106 116 217 110 86 1422 2120.4900000000 84 1422 9 8 2120.0700000000 2120.9400000000 0.8700000000 386 6340 1.5000000000 1 2 2120.5400000000 179.1294627346 8 100 153.6250000000 False False 53 136 214 250 234 158 127 57 1423 2124.6700000000 84 1423 9 8 2124.2800000000 2125.3700000000 1.0900000000 389 6562 1.0000000000 1 1 2124.6700000000 77.6250000000 8 67 77.6250000000 False False 95 74 68 71 87 74 83 69 1424 2128.3200000000 84 1424 5 5 2127.6400000000 2129.1100000000 1.4700000000 390 6552 1.0000000000 1 2 2128.0200000000 139.7326933756 5 100 747.0000000000 False False 769 438 1199 219 1110 1425 2136.3300000000 84 1425 83 77 2134.7600000000 2138.7700000000 4.0100000000 394 4418 0.7804878048 9 41 2136.3300000000 2745.7494344859 77 100 741.3376623376 False False 439 1000 131 1385 111 244 737 436 135 759 1726 633 385 226 1184 1578 1247 581 1203 210 586 616 1874 90 1129 890 139 112 300 1785 1388 1500 284 417 933 2551 1206 1399 158 1725 1165 721 298 691 192 1171 1111 1009 1247 1198 503 1120 1234 1503 122 162 1081 255 606 209 284 981 295 110 253 409 87 489 358 235 1042 863 307 637 101 1274 328 1426 2142.3000000000 84 1426 74 74 2141.6400000000 2144.1000000000 2.4600000000 395 4388 22.5000000000 1 2 2142.4800000000 17812.4289909525 74 100 20878.1351351351 False False 5615 31436 6579 49164 5317 11821 25467 19088 92 10159 55750 9234 5337 9804 41604 52587 17823 8349 41667 2847 14911 16993 56197 16570 30694 5691 8788 54447 48094 48170 3975 8982 29289 54612 39607 50089 1944 51714 17707 9984 3246 24313 8193 38649 16250 15315 18962 41487 18138 39207 40375 50148 6037 4244 38253 12547 8866 8849 13269 33165 5931 1499 3191 12441 248 7155 2634 33946 12139 4008 8761 1747 19179 14392 1427 2158.9600000000 84 1427 8 7 2158.4900000000 2159.7900000000 1.3000000000 400 6551 1.0000000000 1 1 2158.9600000000 148.0000000000 7 67 148.0000000000 False False 179 114 68 115 407 63 90 1428 2171.5500000000 84 1428 11 9 2170.9600000000 2172.1600000000 1.2000000000 401 4256 1.2000000000 3 5 2171.3800000000 100.0000000000 9 83 103.5555555555 False False 58 71 60 110 137 113 88 87 208 1429 2181.2000000000 84 1429 18 16 2180.1000000000 2182.5100000000 2.4100000000 402 4511 1.0000000000 1 3 2181.2000000000 108.8031183361 16 83 72.0625000000 False False 83 81 65 73 53 114 71 61 60 55 94 74 71 54 60 84 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 1430 2192.8100000000 84 1430 39 34 2191.0300000000 2193.6800000000 2.6500000000 409 6317 0.5000000000 7 20 2192.8800000000 1137.5918630735 34 100 429.7647058823 False False 115 1428 89 76 93 112 112 83 123 2531 197 4686 89 135 300 160 134 195 116 60 195 133 147 62 70 55 88 65 65 920 1648 116 151 63 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1431 2200.0000000000 84 1431 94 94 2199.7600000000 2200.2900000000 0.5300000000 411 5530 1.0000000000 6 47 2200.0000000000 4148.2226756914 94 100 10793.5425531915 False False 10786 11585 6254 8718 5673 16960 13491 14795 17399 13461 8516 19993 7863 15889 9356 12516 16485 11714 16566 16447 13860 7844 13321 12297 13068 7889 10878 13976 8099 5094 14501 7678 7637 11149 4416 10660 9089 8543 10212 8006 17949 16233 8493 9571 11404 15783 7970 5714 10378 11267 7862 3918 9398 12695 13387 16895 12631 9263 7916 3998 8411 13168 10650 10171 7948 12567 11254 3816 7499 14357 17688 11349 5838 11014 8638 8464 9836 12437 4543 9483 9993 10872 11249 17463 14526 7435 11564 10060 7727 7576 5992 18365 10448 6783 1432 2224.8800000000 84 1432 57 49 2223.6500000000 2225.8600000000 2.2100000000 420 4498 3.0000000000 1 1 2224.8800000000 119.9795918367 49 100 119.9795918367 False False 80 108 130 82 107 151 123 58 76 92 186 118 98 71 71 298 164 65 154 138 113 63 73 256 110 130 126 199 104 63 79 179 211 227 88 72 94 97 111 116 115 76 103 63 89 165 63 77 247 1433 2231.8700000000 84 1433 25 22 2231.1500000000 2232.7900000000 1.6400000000 423 4475 0.4545454545 4 11 2231.8300000000 172.4981535126 22 100 93.4545454545 False False 59 73 72 90 76 138 69 69 100 75 108 120 87 59 111 115 171 55 75 82 99 153 1434 2244.7000000000 84 1434 98 94 2242.2300000000 2247.3100000000 5.0800000000 427 4046 3.0000000000 1 1 2244.7000000000 725.7234042553 94 100 725.7234042553 False False 502 607 476 1307 432 743 427 831 1112 4430 504 1112 563 528 698 441 963 1347 730 717 1098 424 795 550 1031 426 1116 616 826 207 596 145 390 912 131 1082 867 368 567 485 1183 705 851 480 853 640 469 236 427 795 503 94 1116 644 580 694 727 492 454 88 1222 1101 1658 450 415 477 621 78 164 769 690 594 165 711 564 512 414 444 116 458 541 568 304 6731 749 389 881 607 336 506 193 706 676 275 1435 2265.5000000000 84 1435 40 37 2264.3100000000 2268.2800000000 3.9700000000 432 3941 3.0000000000 1 1 2265.5000000000 185.5945945945 37 100 185.5945945945 False False 74 57 340 191 154 64 314 116 93 66 105 331 258 100 97 109 57 76 174 80 105 244 152 226 217 298 62 76 77 151 60 69 1607 234 52 145 236 1436 2288.3500000000 84 1436 137 69 2284.8800000000 2293.2100000000 8.3300000000 438 4068 44.3333333333 2 3 2288.3500000000 701.0507530691 69 100 4989.7826086956 False False 5891 3944 5485 88 5312 340 8235 7612 8964 4574 4134 6893 8478 8044 4563 2495 6454 5065 10207 375 9780 3175 269 1190 9204 5959 7710 3927 4220 3969 9652 5444 8101 1584 9387 9609 8763 2664 3971 4696 10473 9070 8725 5320 2036 4528 4543 6239 68 1011 4761 51 8076 75 4300 2607 1416 2651 2396 460 7344 460 2949 3832 9246 3765 7500 1301 8665 1437 2301.8400000000 84 1437 66 63 2300.1800000000 2302.9400000000 2.7600000000 440 4698 30.0000000000 1 1 2301.8400000000 652.8571428571 63 100 652.8571428571 False False 1052 201 245 217 667 347 354 1838 188 189 302 3560 1800 194 128 272 203 538 486 597 129 316 65 460 254 330 744 178 173 798 218 377 88 435 687 427 132 200 167 608 2983 3973 210 76 231 168 268 185 1704 175 121 138 93 539 1501 631 101 143 2648 757 347 79 3895 1438 2323.5000000000 84 1438 7 7 2323.2800000000 2324.3500000000 1.0700000000 450 6553 1.0000000000 1 1 2323.5000000000 213.1428571428 7 100 213.1428571428 False False 345 58 198 316 61 242 272 1439 2337.1500000000 84 1439 5 5 2336.9300000000 2337.3300000000 0.4000000000 455 6554 1.0000000000 1 2 2337.0800000000 153.9422614070 5 100 357.0000000000 False False 441 307 225 329 483 1440 2342.0900000000 84 1440 5 5 2341.9300000000 2342.4500000000 0.5200000000 457 4621 0.8333333333 47 48 2341.8200000000 130.1083504467 5 100 176.4000000000 False False 219 162 92 138 271 1441 2347.9700000000 84 1441 5 5 2347.8000000000 2348.6000000000 0.8000000000 460 6576 0.6666666666 1 3 2347.9700000000 149.3689572796 5 100 241.8000000000 False False 406 114 137 265 287 1442 2351.9200000000 84 1442 81 74 2351.0400000000 2354.1600000000 3.1200000000 462 5614 1.0000000000 2 3 2353.4800000000 100.0000000000 74 100 161.3783783783 False False 77 116 137 97 84 181 214 158 171 93 231 200 103 72 197 275 225 149 98 173 165 248 161 372 158 86 72 98 97 284 65 98 249 102 130 420 196 170 142 105 78 176 100 149 465 303 153 80 82 127 151 326 79 170 121 233 149 65 88 59 94 98 202 180 217 154 186 112 325 93 69 414 109 66 1443 2359.7400000000 84 1443 63 51 2358.5700000000 2361.3100000000 2.7400000000 463 4802 3.0000000000 1 1 2359.7400000000 97.3725490196 51 100 97.3725490196 False False 91 102 103 98 68 107 152 69 70 108 145 156 129 107 145 89 93 62 70 90 136 73 79 118 73 72 87 126 60 82 115 139 221 83 65 71 80 79 73 55 120 64 60 76 94 70 99 133 61 172 76 1444 2391.2100000000 84 1444 7 5 2390.8700000000 2392.4000000000 1.5300000000 474 6578 1.0000000000 1 1 2391.2100000000 242.8000000000 5 100 242.8000000000 False False 329 120 131 261 373 1445 2406.5000000000 84 1445 9 7 2405.1800000000 2408.1400000000 2.9600000000 481 6577 1.0000000000 1 1 2406.5000000000 95.2857142857 7 60 95.2857142857 False False 65 154 86 55 67 162 78 1446 2413.4400000000 84 1446 39 35 2411.1800000000 2416.0500000000 4.8700000000 481 6579 1.0000000000 1 1 2413.4400000000 129.6000000000 35 83 129.6000000000 False False 55 70 64 86 117 57 66 139 93 651 130 207 71 102 181 83 63 63 243 124 170 60 113 55 243 149 251 143 81 63 116 75 138 63 151 1447 2458.8000000000 84 1447 6 5 2457.4800000000 2459.6600000000 2.1800000000 492 5603 4.0000000000 1 1 2458.8000000000 367.4000000000 5 100 367.4000000000 False False 507 323 168 198 641 1448 2514.4400000000 84 1448 9 8 2512.9000000000 2516.0600000000 3.1600000000 510 6581 1.0000000000 1 2 2514.1600000000 100.0000000000 8 60 93.2500000000 False False 82 69 59 92 82 58 73 231 1449 2541.1000000000 84 1449 16 14 2539.9100000000 2542.0700000000 2.1600000000 515 6580 1.0000000000 1 1 2541.1000000000 102.1428571428 14 60 102.1428571428 False False 261 60 62 154 60 98 68 80 52 120 77 95 175 68 1450 2571.9800000000 84 1450 11 11 2570.9600000000 2573.0400000000 2.0800000000 524 4970 0.3076923076 7 26 2571.9200000000 119.0443208208 11 50 81.9090909090 False False 133 58 65 67 61 74 53 71 174 84 61 1451 2605.0200000000 84 1451 82 75 2603.2300000000 2606.5000000000 3.2700000000 530 6160 0.4444444444 1 9 2604.8800000000 200.2393146207 75 100 141.6800000000 False False 201 114 61 65 312 165 135 162 311 124 266 174 109 119 174 109 179 263 106 123 212 181 102 161 123 91 77 235 85 182 89 66 109 287 254 62 146 118 289 59 123 102 204 76 291 119 71 132 82 139 76 100 121 91 75 124 189 153 65 89 156 85 79 113 103 101 253 261 166 116 85 84 240 85 77 1452 2621.5800000000 84 1452 104 88 2619.1600000000 2625.4900000000 6.3300000000 531 5081 5.6666666666 2 3 2621.5200000000 178.9959594210 88 100 1815.2272727272 False False 1890 1733 964 1866 1879 2539 2208 2422 2211 462 2743 2383 2496 2045 2568 1082 1416 1693 2419 2559 2139 1075 2749 2683 2921 322 2553 1137 1797 1481 236 857 2687 541 2118 2776 1186 2605 1145 1529 2051 2610 722 2405 2032 2653 1229 2546 2047 2215 2219 2763 2644 1946 2211 741 2203 1778 1104 894 865 938 1641 2561 2440 2664 2668 2043 1239 1466 1106 935 369 1428 308 2124 2392 650 2129 1977 1722 2592 1132 2728 606 2670 2541 678 1453 2664.0100000000 84 1453 9 8 2663.1300000000 2665.4400000000 2.3100000000 545 6582 1.0000000000 1 1 2664.0100000000 139.7500000000 8 60 139.7500000000 False False 262 71 64 81 80 94 85 381 1454 2716.5000000000 84 1454 5 5 2716.3600000000 2717.0800000000 0.7200000000 561 4932 72.0000000000 1 1 2716.5000000000 399.4000000000 5 100 399.4000000000 False False 352 298 322 222 803 1455 2722.2000000000 84 1455 10 9 2721.6500000000 2723.0000000000 1.3500000000 562 4865 18.0000000000 2 2 2722.0600000000 100.0000000000 9 100 134.5555555555 False False 214 54 165 114 55 72 50 147 340 1456 2789.9900000000 84 1456 92 82 2787.3800000000 2793.2100000000 5.8300000000 576 5255 1.0000000000 1 4 2789.9800000000 110.9592017803 82 100 224.3292682926 False False 342 173 100 476 331 283 263 626 509 93 268 246 265 255 142 252 397 164 284 428 152 155 291 124 197 393 90 89 99 308 84 197 93 545 444 105 220 174 592 104 79 166 136 92 74 113 401 119 518 225 58 266 58 242 156 122 169 224 131 126 213 353 209 60 174 76 69 234 150 102 204 133 128 564 498 275 216 96 78 495 122 118 1457 2800.0000000000 84 1457 94 94 2799.7100000000 2800.3400000000 0.6300000000 578 5699 0.9534883720 7 43 2800.0000000000 1716.6324117608 94 100 4187.7340425531 False False 4916 3465 2167 3175 1260 7060 6593 5753 5971 6400 2081 8294 2880 6187 3799 5524 5413 4119 6421 7154 5669 3283 5658 4919 3875 4362 3350 5921 1941 1786 6760 2929 2722 3148 1899 4327 2796 2371 3645 2895 7761 6837 3499 3917 4437 7112 3448 2713 3608 3418 2900 1810 4026 6088 4998 7613 4383 3091 3817 2240 3536 5049 3310 4553 1955 4608 3754 2023 3781 5085 6369 4616 2390 4025 2941 3305 3977 3797 1688 2784 3266 4352 4608 7006 7166 3747 4213 3368 2474 2473 2150 7631 4283 2760 1458 2833.0900000000 84 1458 5 5 2832.8900000000 2833.5300000000 0.6400000000 585 5158 0.8395061728 84 162 2833.0900000000 690.6693147344 5 100 1042.6000000000 False False 1028 665 727 549 2244 1459 2866.4400000000 84 1459 5 5 2865.6700000000 2866.8800000000 1.2100000000 593 5222 31.0000000000 1 1 2866.4400000000 138.4000000000 5 100 138.4000000000 False False 119 77 91 98 307 1460 3200.0000000000 84 1460 94 94 3199.3200000000 3200.3900000000 1.0700000000 663 5641 0.7878787878 8 33 3200.0000000000 882.1901341916 94 100 1978.2872340425 False False 3149 979 924 953 322 5252 2672 1810 2069 4180 392 4833 1624 1927 2617 2458 1823 1627 1852 4129 3201 2157 3815 3061 1114 3070 666 3217 395 460 4299 1394 1472 729 956 2690 649 573 1237 1567 5236 4448 1335 1864 1466 4826 1809 1047 1276 1040 1296 1253 2205 3412 2769 5069 1503 1151 2076 1479 2026 3398 701 1725 423 1597 1529 1058 1938 1285 2608 2258 849 1732 1361 1438 1636 1047 565 839 668 2463 1399 3362 4384 2083 1356 1078 782 516 877 4752 2573 779 1461 3345.2200000000 84 1461 10 10 3344.6700000000 3345.9300000000 1.2600000000 697 5151 4.3333333333 2 3 3345.2200000000 103.1767534769 10 80 99.7000000000 False False 143 57 96 69 53 61 88 122 70 238 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 1462 3600.0000000000 84 1462 97 94 3599.2300000000 3601.2800000000 2.0500000000 769 5661 0.8461538461 8 26 3600.0000000000 1759.0108586969 94 100 1372.9893617021 False False 2673 406 526 425 134 6436 1438 803 852 5431 160 2671 1282 817 2215 1236 821 645 691 2191 2267 1645 2919 2852 520 3695 303 2183 175 191 2859 1013 1144 294 601 1923 277 226 588 1158 4943 3334 735 987 676 6113 1516 534 544 428 657 953 1417 2096 1727 5506 758 598 1219 1258 1353 3690 298 809 177 720 720 713 1270 486 1143 1029 420 815 718 840 612 451 279 354 250 1967 615 2465 3387 1287 702 519 338 220 488 2825 1991 425 1463 989.5200000000 85 1463 746 94 980.3700000000 996.8500000000 16.4800000000 1 6563 1.0000000000 1 1 989.5200000000 378.7659574468 94 100 378.7659574468 False False 432 416 265 390 226 264 507 211 320 322 619 146 468 408 542 908 602 215 218 235 466 518 280 152 285 139 348 355 169 709 128 335 383 238 258 304 599 772 481 352 469 237 283 305 312 373 333 186 456 355 352 218 314 373 548 363 885 225 359 527 289 481 899 204 269 444 325 194 337 238 513 367 549 378 419 328 637 170 307 303 490 286 431 387 361 426 405 187 453 325 442 426 413 463 1464 1000.0000000000 85 1464 94 94 1000.0000000000 1000.0000000000 0.0000000000 6 6142 3.0000000000 1 1 1000.0000000000 26077.2340425532 94 100 26077.2340425532 False False 21329 26867 21296 25357 24842 35352 46448 36813 40663 27285 23926 26795 23377 38648 21886 43549 41646 23843 40966 27910 24847 21976 21791 26721 34502 29190 18250 26060 21798 26538 20958 20619 21313 24871 20345 19869 29296 20832 31296 22362 30951 31680 17772 17135 20798 32716 20469 26627 25273 26048 19659 25590 18060 22330 20411 29747 29594 15703 18815 21858 22881 33340 25466 32788 20393 32709 27240 24011 22350 30650 45155 19821 28794 24692 15584 17950 14764 33047 18647 22169 25614 23796 30382 42948 31582 19309 30364 25251 18777 24933 18096 29649 24203 20437 1465 1014.5900000000 85 1465 99 89 1013.8700000000 1015.3500000000 1.4800000000 10 6568 2.0000000000 1 1 1014.5900000000 134.7303370786 89 100 134.7303370786 False False 104 185 132 144 177 80 76 96 138 69 150 117 121 93 105 87 74 207 74 91 167 101 139 91 130 126 61 72 223 147 159 168 233 161 141 97 204 143 111 105 81 201 157 61 68 121 185 206 77 78 111 102 170 138 188 114 87 79 118 147 283 158 125 80 93 154 142 176 125 213 162 172 225 117 133 178 87 149 100 103 136 162 226 163 152 118 101 138 232 1466 1017.5600000000 85 1466 26 26 1016.3900000000 1018.1600000000 1.7700000000 10 6572 1.0000000000 1 1 1017.5600000000 99.8846153846 26 100 99.8846153846 False False 71 76 56 221 69 102 139 85 83 61 253 61 56 78 59 66 69 66 56 73 153 75 382 69 51 67 1467 1021.0200000000 85 1467 66 57 1018.9300000000 1023.0400000000 4.1100000000 10 6573 1.0000000000 1 1 1021.0200000000 92.2631578947 57 100 92.2631578947 False False 65 58 125 111 109 93 87 130 99 111 112 120 81 60 89 103 62 90 81 112 83 60 94 86 108 87 107 79 117 98 71 76 98 80 85 106 109 63 102 98 109 109 76 57 81 86 71 114 88 147 72 120 77 86 122 66 73 1468 1031.0200000000 85 1468 95 94 1030.2900000000 1031.6500000000 1.3600000000 15 6 0.3750000000 3 8 1031.1200000000 199.8346745793 94 100 427.9255319148 False False 375 429 454 356 526 388 420 441 543 249 400 680 314 526 349 357 447 621 492 634 543 355 485 371 402 262 447 426 566 474 448 179 290 646 256 469 438 486 242 315 541 492 386 476 527 261 204 184 509 597 412 185 268 606 521 382 290 425 500 160 416 386 437 378 461 448 538 185 400 529 459 482 150 472 430 430 574 712 319 513 256 379 1185 136 464 501 320 657 436 412 273 633 326 501 1469 1044.7100000000 85 1469 27 21 1043.1100000000 1046.3200000000 3.2100000000 20 6071 1.0000000000 1 3 1044.8300000000 100.0000000000 21 100 176.9523809523 False False 59 84 84 333 79 59 87 805 724 61 93 75 64 85 57 90 66 103 113 476 119 1470 1049.3800000000 85 1470 6 6 1048.8800000000 1050.1300000000 1.2500000000 20 6574 1.0000000000 1 1 1049.3800000000 63.3333333333 6 33 63.3333333333 False False 63 65 56 81 54 61 1471 1059.1500000000 85 1471 23 20 1057.1900000000 1060.9000000000 3.7100000000 20 6575 1.0000000000 1 1 1059.1500000000 6134.7000000000 20 100 6134.7000000000 False False 103 21896 77 97 84 81 22950 24367 87 100 54 122 65 68 17814 57 34489 67 58 58 1472 1068.1200000000 85 1472 61 54 1067.0100000000 1068.9700000000 1.9600000000 22 6534 1.0000000000 1 1 1068.1200000000 86.0740740740 54 100 86.0740740740 False False 74 82 67 91 94 70 100 71 65 76 87 59 103 79 84 80 90 123 65 78 106 77 71 72 121 80 69 66 134 92 129 69 88 70 77 81 108 92 119 60 102 96 121 68 106 116 58 85 62 103 83 75 67 87 1473 1093.2100000000 85 1473 141 75 1085.8600000000 1095.8800000000 10.0200000000 27 57 2.0000000000 1 1 1093.2100000000 119.6000000000 75 100 119.6000000000 False False 75 69 93 62 71 113 99 115 116 647 84 108 61 146 58 96 95 62 132 108 102 75 98 111 101 354 90 126 66 358 69 77 76 96 113 80 101 91 99 100 81 54 121 64 75 74 103 58 74 95 79 67 110 108 122 95 86 98 68 110 78 63 144 118 71 356 85 915 129 75 85 63 67 92 94 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 1474 1103.7200000000 85 1474 96 94 1102.8300000000 1104.1900000000 1.3600000000 30 82 1.0000000000 25 28 1103.6900000000 158.4974754097 94 100 488.1595744680 False False 392 506 246 307 271 730 346 284 572 626 373 359 186 581 382 873 667 392 307 574 631 520 427 474 251 717 450 254 362 341 708 645 796 265 517 222 88 495 472 424 104 789 122 702 360 481 440 625 979 301 263 653 351 95 249 360 460 431 509 788 270 528 65 616 646 923 698 746 293 279 373 408 675 471 760 386 819 1123 868 835 470 438 453 927 725 304 384 163 391 575 679 182 285 1034 1475 1115.5900000000 85 1475 9 8 1114.5300000000 1116.8400000000 2.3100000000 33 6533 1.0000000000 1 1 1115.5900000000 71.8750000000 8 33 71.8750000000 False False 72 71 64 86 77 73 70 62 1476 1123.0800000000 85 1476 14 11 1122.1300000000 1123.7800000000 1.6500000000 34 6532 1.0000000000 1 1 1123.0800000000 77.4545454545 11 60 77.4545454545 False False 59 72 85 86 55 75 98 105 72 61 84 1477 1131.4600000000 85 1477 84 81 1130.6800000000 1133.0800000000 2.4000000000 36 6531 1.0000000000 1 1 1131.4600000000 277.8888888888 81 100 277.8888888888 False False 286 268 249 233 325 156 57 104 400 103 272 413 384 177 112 57 72 129 386 284 75 682 553 197 394 527 499 235 196 414 228 205 232 120 74 510 106 104 580 328 101 397 410 57 78 389 281 465 513 92 100 121 403 240 307 319 479 555 223 70 218 542 246 204 272 245 221 212 199 498 255 95 144 815 334 89 124 93 368 129 880 1478 1140.7500000000 85 1478 5 5 1140.2600000000 1141.4300000000 1.1700000000 38 106 1.0000000000 21 43 1140.7500000000 372.8655359057 5 100 1562.8000000000 False False 1916 1280 1537 389 2692 1479 1146.5900000000 85 1479 109 81 1145.1300000000 1149.3700000000 4.2400000000 40 6530 1.0000000000 1 1 1146.5900000000 121.8024691358 81 100 121.8024691358 False False 86 174 138 147 115 138 140 141 161 213 156 91 96 119 163 135 81 116 95 85 119 70 84 132 80 204 212 116 118 59 112 66 170 112 108 148 117 110 82 84 156 143 169 161 163 171 92 101 281 83 59 108 106 140 94 174 77 82 80 121 80 133 115 124 71 66 99 153 116 150 80 98 55 130 70 108 103 247 98 169 147 1480 1161.8600000000 85 1480 101 94 1161.1900000000 1163.4600000000 2.2700000000 42 6538 1.0000000000 1 1 1161.8600000000 165.3404255319 94 100 165.3404255319 False False 197 181 173 101 108 269 119 195 292 422 124 110 103 247 84 253 233 88 138 271 264 154 121 159 101 158 292 161 173 90 214 189 199 116 161 191 102 183 143 196 129 283 78 208 132 184 96 119 205 157 79 119 66 130 117 144 175 144 155 148 76 199 69 179 191 213 231 139 79 126 312 119 109 156 182 197 180 220 203 211 231 193 127 133 249 85 151 119 163 132 182 97 134 212 1481 1178.1700000000 85 1481 33 33 1176.9700000000 1180.1000000000 3.1300000000 49 120 7.0000000000 1 2 1178.1800000000 111.5615051635 33 100 921.4545454545 False False 1561 132 921 1773 223 1592 580 168 298 1094 1290 1469 1199 155 2076 1818 1605 1578 1179 96 1765 1354 700 476 100 1411 2122 81 89 234 824 311 134 1482 1182.3400000000 85 1482 71 59 1181.1000000000 1182.9500000000 1.8500000000 50 6537 1.0000000000 1 1 1182.3400000000 79.4745762711 59 100 79.4745762711 False False 79 53 104 130 104 73 71 102 83 83 63 106 125 65 67 63 68 91 64 77 96 54 66 78 115 67 94 82 78 70 69 59 55 79 84 105 59 64 82 76 82 68 73 115 67 61 79 116 69 76 66 65 122 96 68 71 66 57 69 1483 1192.7900000000 85 1483 130 94 1190.9800000000 1196.5800000000 5.6000000000 52 6273 0.5000000000 1 6 1192.6700000000 938.7484732639 94 100 1523.2340425531 False False 1739 3663 718 986 635 736 290 764 617 2824 1352 1285 2199 849 929 399 420 211 895 1362 257 654 1046 718 2577 2037 2284 1020 1031 662 1531 846 2214 2390 560 1944 1206 2013 4000 1571 627 826 2810 2034 3269 1705 2193 4553 547 1098 2499 1430 3343 2918 1053 1055 3800 1983 2045 2450 792 299 3456 614 1456 168 637 637 3061 826 421 2129 2553 2719 1820 2459 1880 422 609 2527 1963 927 201 392 898 1297 2415 1560 727 814 648 1098 2578 2509 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 1484 1200.0000000000 85 1484 94 94 1200.0000000000 1200.0000000000 0.0000000000 53 6037 0.8750000000 1 8 1200.0000000000 1916.0088407547 94 100 54610.5744680851 False False 43650 62210 38934 48734 40823 70090 77827 74026 92493 52870 61279 74710 40567 93069 36371 88876 89695 57744 81498 66669 56538 40206 53820 64509 74079 46898 42898 65732 41433 38727 49455 44179 41983 51184 40528 43105 61207 40558 66961 41896 66359 67770 45019 40809 49278 61792 45443 51540 52450 49229 40843 41656 45744 55900 61791 59821 65526 40983 40252 41401 40911 64969 62402 66019 39297 66322 56768 39377 42351 66884 93740 42036 56312 46690 38276 43171 44865 60722 40049 45824 57832 50583 65981 82094 62391 37243 70413 49220 42867 46248 40531 58653 48189 42527 1485 1206.1200000000 85 1485 28 25 1205.5300000000 1206.5500000000 1.0200000000 56 6048 2.0000000000 1 1 1206.1200000000 84.6800000000 25 67 84.6800000000 False False 73 130 144 111 55 78 75 95 86 87 54 52 75 57 71 68 77 93 95 72 160 54 90 81 84 1486 1212.5200000000 85 1486 11 8 1211.0800000000 1213.5100000000 2.4300000000 56 6536 1.0000000000 1 1 1212.5200000000 78.0000000000 8 40 78.0000000000 False False 51 99 59 98 77 100 54 86 1487 1222.7000000000 85 1487 20 14 1221.3900000000 1223.5100000000 2.1200000000 60 6535 1.0000000000 1 1 1222.7000000000 67.0000000000 14 67 67.0000000000 False False 65 102 58 52 66 75 54 77 70 81 67 52 56 63 1488 1229.6200000000 85 1488 6 6 1229.0700000000 1229.7900000000 0.7200000000 64 6527 1.0000000000 1 1 1229.6200000000 255.0000000000 6 100 255.0000000000 False False 78 376 262 241 169 404 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 1489 1236.7400000000 85 1489 94 94 1236.2400000000 1237.5800000000 1.3400000000 67 172 1.0000000000 22 26 1236.7100000000 141.8414415219 94 100 598.8510638297 False False 571 715 434 461 444 848 847 800 864 789 592 822 471 803 522 844 908 515 877 755 667 541 694 685 801 607 460 690 434 404 675 484 464 547 445 589 640 424 710 417 764 781 438 526 546 761 418 585 517 545 429 402 505 635 620 835 738 402 579 401 494 671 626 741 414 724 551 358 500 656 883 576 531 557 402 478 562 639 452 498 603 571 660 800 811 507 738 545 392 410 462 797 525 471 1490 1253.7300000000 85 1490 99 88 1252.9900000000 1256.1700000000 3.1800000000 71 187 1.0000000000 20 22 1253.6400000000 135.3499602583 88 100 667.4318181818 False False 326 174 164 963 843 366 779 757 254 59 1664 1744 746 480 838 149 253 1251 1536 481 555 293 875 977 1231 74 2312 281 508 107 197 968 112 344 699 200 652 180 1672 295 1189 171 1012 2511 1704 387 751 772 1430 2172 1112 1414 197 661 102 1057 540 1321 97 114 187 250 543 1032 589 687 74 232 149 221 122 280 64 312 90 426 810 102 467 475 512 1029 322 1563 180 1667 1156 120 1491 1259.3700000000 85 1491 94 94 1258.9300000000 1259.8100000000 0.8800000000 72 5975 0.7586206896 19 29 1259.3800000000 412.9495303213 94 100 1380.9361702127 False False 1193 1331 1016 874 944 2005 1350 1575 1829 5003 785 1582 806 1780 939 1675 1622 1117 1392 1883 1429 1098 1178 1506 1275 1281 2698 1457 1050 774 1545 4013 1082 1201 942 1273 905 1051 1130 989 1576 1822 771 1220 1068 1499 781 1020 1399 1197 868 945 851 1197 1341 1513 1413 968 1147 907 810 1654 799 1562 1045 1428 1424 953 775 1263 1887 1071 1023 1338 1070 1116 1266 1665 1023 1301 2884 1298 1265 5880 1985 810 1278 1082 1068 1001 965 1524 1056 1158 1492 1263.1400000000 85 1492 83 77 1262.0200000000 1263.7700000000 1.7500000000 73 5373 2.0000000000 2 2 1263.1100000000 100.0000000000 77 100 409.3766233766 False False 554 185 203 136 405 164 357 363 903 282 280 544 250 111 188 216 518 1328 331 308 367 1065 308 1112 216 82 157 582 454 64 186 406 514 315 214 709 291 216 272 294 963 1225 553 356 237 1050 605 535 182 533 101 331 93 59 186 191 182 196 1225 145 267 148 337 383 294 438 868 147 90 682 332 415 711 992 179 653 188 1493 1266.9500000000 85 1493 7 7 1266.6600000000 1267.7100000000 1.0500000000 75 247 0.8333333333 18 18 1267.1400000000 107.7565694083 7 80 128.5714285714 False False 144 99 72 284 67 87 147 1494 1272.2700000000 85 1494 62 59 1271.4900000000 1273.3900000000 1.9000000000 76 259 1.6666666666 1 3 1272.3500000000 175.1974551427 59 100 1002.3559322033 False False 157 945 73 576 4449 1540 678 94 138 100 1128 755 97 222 63 1690 659 1357 3057 161 293 1441 235 1460 157 976 1872 1671 1517 4197 6272 123 1677 106 1107 4020 974 1340 609 842 213 1492 177 56 139 698 220 353 207 82 223 116 862 276 370 179 3530 1011 107 1495 1275.2000000000 85 1495 12 11 1274.8000000000 1275.7700000000 0.9700000000 77 220 8.0000000000 1 1 1275.2000000000 352.8181818181 11 100 352.8181818181 False False 63 75 840 56 614 431 64 126 715 833 64 1496 1290.7500000000 85 1496 79 63 1289.9800000000 1291.3800000000 1.4000000000 83 6529 1.0000000000 1 2 1290.7300000000 103.5265444016 63 100 135.5079365079 False False 112 104 64 62 106 75 159 78 149 78 119 72 104 89 119 295 140 89 125 146 406 81 248 99 113 83 259 129 80 92 104 412 124 175 223 300 69 111 98 244 185 276 82 108 67 109 69 59 200 84 84 61 70 74 136 91 98 97 219 106 123 327 77 1497 1292.7500000000 85 1497 9 9 1292.4400000000 1293.1600000000 0.7200000000 84 6013 2.3333333333 1 3 1292.7200000000 247.4311597753 9 50 306.3333333333 False False 338 228 144 240 508 71 100 1003 125 1498 1296.2800000000 85 1498 47 44 1295.7100000000 1297.6400000000 1.9300000000 85 310 0.8571428571 1 7 1296.3000000000 1494.9064823915 44 100 846.5909090909 False False 2321 170 235 263 1052 2345 453 65 59 2090 798 288 340 2105 1716 66 1777 69 1469 295 2464 1180 1730 1639 1007 185 1325 1595 672 710 209 1733 1562 424 74 134 93 87 130 617 932 404 208 160 1499 1301.1800000000 85 1499 90 79 1299.8400000000 1303.0900000000 3.2500000000 89 354 4.0000000000 1 1 1301.1800000000 235.6835443037 79 100 235.6835443037 False False 113 144 188 151 181 281 66 52 239 2770 141 210 116 123 192 81 141 92 128 106 82 78 156 1629 159 183 64 156 1422 64 131 173 144 88 210 108 158 86 181 178 142 94 65 154 181 181 115 109 108 64 64 99 59 155 277 68 131 107 114 147 303 123 83 112 54 93 1334 54 92 2034 172 60 85 90 69 135 153 103 71 1500 1309.9300000000 85 1500 89 88 1309.4700000000 1310.3200000000 0.8500000000 90 275 0.8750000000 12 16 1309.9300000000 142.7935549521 88 100 407.8181818181 False False 636 636 428 528 213 588 265 505 753 517 176 349 118 323 229 749 826 305 331 698 791 274 351 336 236 388 167 674 165 372 322 536 313 425 879 258 461 389 385 228 656 186 197 277 206 77 261 405 129 355 223 312 273 550 214 485 385 715 551 582 352 387 631 183 263 912 212 533 608 639 499 237 338 662 261 593 378 507 810 128 523 198 432 184 143 236 262 615 1501 1320.2900000000 85 1501 87 84 1319.9500000000 1320.8300000000 0.8800000000 95 290 13.0000000000 1 1 1320.2900000000 195.7619047619 84 100 195.7619047619 False False 133 99 125 339 202 215 251 375 274 327 462 196 72 170 265 313 310 337 138 256 292 318 271 87 324 179 142 138 62 79 171 154 309 214 69 228 94 243 87 136 144 450 238 75 264 109 250 389 196 205 121 230 183 271 255 351 230 135 82 112 246 238 178 187 155 101 119 71 92 134 141 68 144 203 153 94 185 203 72 216 61 258 157 222 1502 1327.4700000000 85 1502 92 79 1326.7000000000 1329.2700000000 2.5700000000 99 6528 1.0000000000 1 1 1327.4700000000 97.4050632911 79 100 97.4050632911 False False 121 97 82 89 144 135 158 134 103 85 158 71 118 65 101 128 87 121 121 93 101 119 102 133 83 122 91 94 113 66 101 73 94 125 127 73 104 81 121 58 63 69 82 56 65 102 88 131 76 115 65 66 68 160 80 110 99 109 109 99 60 85 56 97 126 86 85 96 75 93 116 144 72 103 65 77 124 60 71 1503 1332.8500000000 85 1503 5 5 1332.5700000000 1333.1500000000 0.5800000000 102 400 0.7500000000 3 4 1332.8400000000 105.7320433421 5 80 79.4000000000 False False 62 117 67 67 84 1504 1335.6200000000 85 1504 5 5 1335.4900000000 1335.7100000000 0.2200000000 103 404 0.8923076923 11 65 1335.6200000000 2784.9391810259 5 100 7891.4000000000 False False 11646 7934 6637 4479 8761 1505 1346.3800000000 85 1505 90 86 1345.9200000000 1347.8300000000 1.9100000000 110 387 0.5000000000 2 8 1346.3000000000 209.5357532440 86 100 292.1976744186 False False 214 446 875 292 591 840 115 823 315 120 198 56 290 627 262 312 140 89 274 327 203 107 81 171 225 115 618 95 496 135 220 303 139 548 221 189 102 285 271 333 124 173 328 61 221 132 570 208 275 74 139 338 144 322 203 236 266 178 1175 161 423 53 512 267 698 1435 422 313 278 239 200 201 251 163 74 258 343 82 263 77 182 65 119 122 414 284 1506 1351.0500000000 85 1506 40 32 1350.3800000000 1351.9700000000 1.5900000000 111 5328 3.0000000000 1 1 1351.0500000000 137.2812500000 32 100 137.2812500000 False False 124 129 357 144 216 67 103 78 81 142 76 94 110 140 102 221 450 82 187 190 110 73 146 115 250 90 80 52 85 56 187 56 1507 1354.7200000000 85 1507 8 7 1353.7500000000 1355.9000000000 2.1500000000 114 6545 1.0000000000 1 1 1354.7200000000 148.1428571428 7 80 148.1428571428 False False 120 179 146 65 109 58 360 1508 1371.1700000000 85 1508 69 50 1369.6700000000 1372.1000000000 2.4300000000 118 5308 0.6000000000 4 5 1370.2200000000 231.8457830662 50 100 97.3000000000 False False 69 76 291 108 131 63 122 102 63 83 92 91 74 64 75 99 94 117 78 66 79 96 79 86 69 74 88 86 328 61 69 62 97 75 63 88 79 57 70 65 117 65 77 123 93 91 106 162 62 240 1509 1375.5800000000 85 1509 71 56 1374.8600000000 1376.6100000000 1.7500000000 119 6544 1.0000000000 1 1 1375.5800000000 95.0178571428 56 100 95.0178571428 False False 54 66 110 84 60 106 154 91 146 75 94 64 99 120 129 157 75 124 63 89 67 132 82 73 104 114 77 124 97 133 115 164 77 82 82 104 70 82 154 94 117 77 64 88 58 80 91 99 146 58 97 64 70 83 67 75 1510 1391.2600000000 85 1510 73 73 1390.4300000000 1391.8000000000 1.3700000000 125 477 0.8400000000 17 25 1391.2200000000 165.8402050708 73 100 349.7534246575 False False 280 491 202 331 159 281 350 442 352 263 159 631 142 753 351 235 432 869 319 411 279 241 52 279 709 162 377 297 921 201 279 465 492 294 715 176 286 227 461 203 428 272 73 158 314 285 225 688 207 221 886 199 197 191 641 131 485 190 201 492 341 249 454 415 343 478 838 190 291 274 245 220 141 1511 1395.5600000000 85 1511 5 5 1394.9600000000 1395.9100000000 0.9500000000 127 466 1.0000000000 1 2 1395.6300000000 134.3444318121 5 100 132.4000000000 False False 159 113 104 116 170 1512 1401.8600000000 85 1512 10 8 1401.3000000000 1402.3400000000 1.0400000000 128 6549 1.0000000000 1 1 1401.8600000000 71.1250000000 8 67 71.1250000000 False False 83 78 86 67 60 75 58 62 1513 1406.2500000000 85 1513 27 25 1405.6900000000 1406.6600000000 0.9700000000 130 463 3.0000000000 1 1 1406.2500000000 86.4000000000 25 100 86.4000000000 False False 84 61 95 61 63 203 56 193 78 64 86 80 83 56 136 77 84 74 67 69 97 71 68 83 71 1514 1411.8900000000 85 1514 73 73 1411.4900000000 1412.4900000000 1.0000000000 132 521 0.9130434782 15 23 1411.8800000000 184.7903258365 73 100 372.6575342465 False False 334 632 248 343 166 244 369 393 465 189 238 603 197 626 282 281 311 803 456 462 233 381 375 633 160 366 332 879 341 312 504 499 457 591 196 303 323 532 381 403 312 100 165 390 306 319 712 172 270 719 374 197 261 572 174 459 204 259 505 426 271 377 438 408 424 755 300 301 393 243 291 195 69 1515 1418.8200000000 85 1515 96 94 1418.4000000000 1419.1700000000 0.7700000000 135 6550 1.0000000000 1 1 1418.8200000000 172.1382978723 94 100 172.1382978723 False False 140 139 147 191 138 119 204 192 177 199 279 410 216 233 179 100 211 230 288 190 156 135 144 226 181 230 207 289 68 163 194 196 104 144 81 85 153 94 115 65 199 190 178 186 137 271 179 197 124 156 228 156 220 220 262 258 117 183 130 169 176 124 220 134 148 155 69 177 219 213 195 234 155 138 118 104 192 142 129 84 199 100 226 217 99 140 77 188 168 182 157 270 171 89 1516 1422.1100000000 85 1516 81 73 1421.5200000000 1422.9100000000 1.3900000000 136 6547 1.0000000000 1 1 1422.1100000000 135.9726027397 73 100 135.9726027397 False False 116 110 105 57 207 340 215 373 97 101 108 68 82 68 219 147 69 192 86 167 198 91 169 154 117 244 58 210 187 101 166 166 286 147 119 75 215 89 74 81 116 151 80 76 171 113 78 81 181 75 77 88 225 142 83 149 112 171 83 84 60 149 152 164 319 227 138 78 117 73 90 71 78 1517 1428.5800000000 85 1517 89 73 1428.0000000000 1429.2900000000 1.2900000000 138 6546 1.0000000000 1 1 1428.5800000000 90.2876712328 73 100 90.2876712328 False False 77 71 114 74 81 99 100 70 122 89 122 81 75 70 72 88 125 59 66 71 186 99 127 84 103 66 66 66 89 61 109 74 145 92 99 111 119 110 93 82 91 88 96 110 110 122 84 87 101 92 72 69 59 59 103 90 104 105 112 63 89 67 77 68 92 105 57 67 116 91 89 79 70 1518 1442.5600000000 85 1518 22 18 1442.0700000000 1443.1600000000 1.0900000000 143 6548 1.0000000000 1 1 1442.5600000000 62.8888888888 18 50 62.8888888888 False False 56 68 60 63 71 61 64 82 51 59 62 53 70 52 61 59 69 71 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 1519 1445.5700000000 85 1519 5 5 1445.2300000000 1445.8300000000 0.6000000000 144 497 0.8684210526 30 38 1445.6500000000 217.1757728307 5 100 601.8000000000 False False 330 150 136 2117 276 1520 1450.2400000000 85 1520 7 7 1449.4700000000 1450.7500000000 1.2800000000 146 6518 1.0000000000 2 2 1450.2300000000 100.0000000000 7 100 145.2857142857 False False 216 98 118 112 228 186 59 1521 1455.5800000000 85 1521 94 94 1455.2300000000 1456.1200000000 0.8900000000 149 6241 5.0000000000 2 2 1455.5600000000 100.0000000000 94 100 385.9468085106 False False 333 269 267 508 387 369 485 439 376 595 512 748 459 324 387 244 336 518 563 308 273 306 363 442 550 444 439 622 292 388 300 342 269 445 238 245 518 240 417 190 610 384 436 293 494 727 520 385 293 384 392 333 480 510 521 603 307 388 288 342 529 249 527 256 285 255 191 355 440 484 344 459 410 348 237 244 296 238 201 228 519 247 378 556 312 412 232 421 253 470 294 495 436 238 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 1522 1462.6700000000 85 1522 88 88 1462.2900000000 1464.1100000000 1.8200000000 150 549 0.8225806451 4 62 1462.7000000000 91348.3701164261 88 100 21273.8636363636 False False 3708 10657 129333 43770 43789 149506 1366 10051 141853 1855 10927 27878 966 5721 66523 1549 29071 36321 1884 4188 21519 4080 8493 12653 70849 1322 12847 18247 713 40013 1356 4847 40979 895 28321 30650 2496 4783 11884 63405 12347 30094 2568 36535 14689 8970 3382 6804 35236 24419 16676 1367 1458 15511 3827 994 30098 22998 35217 3080 64515 2243 12721 1010 52038 5569 51249 103192 13515 7976 3930 4065 583 7803 1200 4218 1229 2095 6015 877 12432 1706 3096 7902 3025 1678 87448 1232 1523 1477.3600000000 85 1523 88 88 1476.6100000000 1478.4300000000 1.8200000000 156 736 0.8803418803 35 117 1477.3100000000 2059.5957015873 88 100 5180.8181818181 False False 11866 6818 6366 3125 1344 13406 282 6720 9936 2175 4246 1492 985 15211 1311 6110 5789 1557 3366 14964 6640 11344 4399 4132 2166 1389 4342 6278 347 5328 1335 6697 3656 3066 8736 4180 9995 6447 4692 2650 6163 1647 7132 2981 4866 2271 11492 5092 770 1627 7497 3608 2955 6189 3545 3455 2033 6286 2416 4301 4443 5531 6082 328 1313 16569 1995 9471 5265 8436 8060 9331 2304 9671 1450 11813 378 2273 13823 195 7011 2653 9684 3654 5668 1875 1433 3989 1524 1482.8800000000 85 1524 5 5 1482.7500000000 1483.0700000000 0.3200000000 158 802 13.0000000000 1 1 1482.8800000000 225.4000000000 5 100 225.4000000000 False False 249 226 158 189 305 1525 1487.8500000000 85 1525 25 21 1486.7600000000 1488.6100000000 1.8500000000 159 6539 1.0000000000 1 1 1487.8500000000 70.0000000000 21 50 70.0000000000 False False 66 57 87 62 85 71 66 88 77 55 71 58 70 64 151 63 53 58 59 53 56 1526 1491.6300000000 85 1526 10 9 1491.2200000000 1492.5500000000 1.3300000000 160 6540 1.0000000000 1 3 1491.6300000000 115.0750268544 9 67 89.5555555555 False False 97 63 86 137 71 117 103 75 57 1527 1500.0000000000 85 1527 94 94 1500.0000000000 1500.0000000000 0.0000000000 162 5433 0.9032258064 1 31 1500.0000000000 26235.5321988373 94 100 63729.2553191489 False False 61947 69045 52856 50482 44094 97485 81904 90302 123941 68026 62296 82576 42475 115540 47834 89610 101480 60033 97702 92643 81250 50925 61846 69218 84008 37890 55612 77786 52420 38060 68912 46784 52810 61995 39008 58453 61910 55637 71238 47121 80894 79875 45067 58495 59013 72853 45972 36490 70129 57815 45430 26063 52003 70269 69917 69421 77138 52083 49370 26087 46083 78277 65096 75050 49213 79846 66887 26927 45183 81085 119904 57603 34770 68787 51908 58045 58545 77534 39740 59348 69714 67918 67150 98851 86117 40257 79935 55568 56881 46845 46114 75082 60712 50037 1528 1509.6400000000 85 1528 25 22 1508.4800000000 1510.8600000000 2.3800000000 165 639 2.0000000000 1 1 1509.6400000000 153.8636363636 22 100 153.8636363636 False False 110 95 108 163 69 253 74 81 104 194 204 236 226 138 121 66 182 173 343 119 195 131 1529 1513.8200000000 85 1529 7 7 1513.5300000000 1514.3000000000 0.7700000000 166 660 0.7551020408 26 49 1513.8300000000 195.1122699350 7 100 888.0000000000 False False 2302 69 2118 605 78 412 632 1530 1516.3100000000 85 1530 31 28 1515.1300000000 1517.5600000000 2.4300000000 167 6543 0.1818181818 3 11 1516.2700000000 432.4690145638 28 100 162.5000000000 False False 124 333 124 202 54 75 199 408 184 91 111 56 266 76 129 160 110 87 407 246 276 62 141 75 80 146 115 213 1531 1522.6200000000 85 1531 104 88 1521.9100000000 1524.9100000000 3.0000000000 170 703 3.5000000000 1 2 1523.5000000000 759.1799489151 88 100 820.7386363636 False False 534 436 321 468 429 547 275 504 384 11110 677 488 389 526 299 382 347 465 583 729 571 500 436 437 848 4512 1037 702 169 248 3454 336 1097 248 693 804 489 473 504 1146 584 727 353 961 791 713 486 460 220 277 1209 533 624 482 476 332 360 522 361 258 325 246 705 202 309 692 282 380 438 454 321 484 231 396 3372 569 161 8276 698 137 584 619 410 889 269 696 403 351 1532 1528.5500000000 85 1532 88 88 1528.1900000000 1529.2600000000 1.0700000000 171 854 0.9411764705 4 34 1528.5800000000 2264.3045576961 88 100 4376.6818181818 False False 4567 4946 2092 4748 1810 5393 1573 6116 5065 411 6378 4685 3294 5312 2323 3038 5584 3373 6035 7732 8864 2378 4063 5466 7491 218 9675 4807 680 1485 345 2888 7727 1680 6541 6319 3412 4618 4825 13125 7084 3927 2549 6828 11999 6329 3325 3597 1828 4747 11623 5459 5861 6141 3250 2474 4730 9824 5382 2253 1249 2105 6522 1152 3092 9166 2826 3463 4307 3898 2149 3888 1403 2917 272 5189 816 739 6799 651 7014 4006 3559 4897 2089 5451 2887 2350 1533 1539.4000000000 85 1533 7 6 1539.0900000000 1540.0400000000 0.9500000000 174 6541 1.0000000000 1 2 1539.4800000000 148.1170820129 6 80 140.1666666666 False False 152 69 224 131 171 94 1534 1545.1800000000 85 1534 86 81 1544.5700000000 1545.9500000000 1.3800000000 179 6542 1.0000000000 1 1 1545.1800000000 166.1604938271 81 100 166.1604938271 False False 235 239 89 137 59 137 159 222 565 97 93 79 102 81 226 162 141 136 288 213 67 130 131 100 509 81 189 91 345 198 201 155 136 108 113 132 126 183 167 93 62 154 71 106 173 57 74 119 121 134 61 120 117 180 156 100 123 97 178 85 439 61 209 241 183 186 132 457 442 262 76 627 313 96 96 173 60 67 109 79 148 1535 1554.2000000000 85 1535 88 88 1553.2900000000 1554.8800000000 1.5900000000 184 820 0.9285714285 9 14 1554.1800000000 274.0879718906 88 100 659.5454545454 False False 528 624 328 1187 501 289 158 664 545 550 965 1295 479 750 261 227 783 1426 999 766 789 515 907 431 744 576 810 772 411 587 322 328 1248 67 800 554 760 502 346 1047 757 676 662 1680 514 420 777 888 435 718 1551 796 853 552 742 312 747 416 1077 291 760 611 997 268 463 644 473 562 912 589 652 1112 214 762 429 519 387 517 756 285 247 1017 585 1313 461 1129 254 417 1536 1562.8200000000 85 1536 15 14 1562.5300000000 1563.8600000000 1.3300000000 187 6691 0.2413793103 29 29 1562.8700000000 136.4411158614 14 67 85.6428571428 False False 87 113 62 52 76 64 66 76 68 68 119 157 79 112 1537 1568.0100000000 85 1537 51 45 1566.1700000000 1568.5300000000 2.3600000000 189 852 4.0000000000 1 1 1568.0100000000 149.0666666666 45 100 149.0666666666 False False 245 96 224 70 144 82 52 171 292 61 71 100 290 117 150 71 91 249 172 99 216 108 102 87 185 67 69 247 87 77 205 120 402 84 111 187 301 150 133 90 223 98 60 117 335 1538 1571.6100000000 85 1538 92 85 1570.5500000000 1573.3700000000 2.8200000000 191 1071 22.0000000000 1 1 1571.6100000000 802.5529411764 85 100 802.5529411764 False False 287 435 920 467 927 1197 166 1001 1783 5763 629 491 955 251 855 189 466 2014 698 397 266 1033 991 739 2943 936 296 124 559 3218 244 775 63 277 841 288 432 282 995 356 697 166 580 936 651 164 745 1060 423 905 1737 1316 392 402 66 442 383 604 89 502 164 320 243 1020 944 677 1041 246 260 270 134 411 2432 660 267 5373 466 89 362 1330 411 406 149 1558 1175 1539 1576.5100000000 85 1539 37 32 1575.7400000000 1577.7600000000 2.0200000000 193 6716 1.0000000000 2 2 1576.4200000000 109.6827233349 32 100 216.9375000000 False False 446 119 404 542 106 685 262 192 87 135 315 70 116 72 291 80 141 170 103 175 731 58 275 64 224 218 61 239 201 144 69 147 1540 1583.6400000000 85 1540 37 36 1583.3100000000 1584.4600000000 1.1500000000 197 1024 0.9130434782 18 23 1583.6100000000 214.4329896106 36 100 338.8055555555 False False 410 96 89 56 444 475 191 65 291 606 132 188 570 563 297 298 69 722 377 555 882 445 370 521 409 653 56 422 486 95 82 111 293 316 404 158 1541 1590.2100000000 85 1541 22 21 1589.8800000000 1591.0000000000 1.1200000000 202 6689 1.0000000000 1 1 1590.2100000000 97.3809523809 21 100 97.3809523809 False False 68 68 62 59 64 55 114 91 130 62 81 108 66 74 93 66 69 59 529 57 70 1542 1595.4100000000 85 1542 15 15 1595.0700000000 1595.8200000000 0.7500000000 204 6690 1.0000000000 1 1 1595.4100000000 83.4666666666 15 100 83.4666666666 False False 67 61 104 76 99 85 107 73 124 83 60 53 80 76 104 1543 1601.6500000000 85 1543 87 67 1599.7000000000 1603.4600000000 3.7600000000 206 952 2.0000000000 1 1 1601.6500000000 435.7910447761 67 100 435.7910447761 False False 139 54 114 82 257 660 1014 88 1084 398 67 1508 167 73 158 123 537 1079 561 1724 382 78 448 92 557 94 262 119 1984 95 315 79 666 2020 1131 175 94 1751 903 1743 105 182 82 73 131 71 56 79 142 59 555 89 88 90 125 324 166 761 253 92 99 539 126 883 68 971 114 1544 1608.3800000000 85 1544 5 5 1607.5300000000 1608.4800000000 0.9500000000 208 927 2.0000000000 1 1 1608.3800000000 258.8000000000 5 100 258.8000000000 False False 341 436 247 93 177 1545 1612.6300000000 85 1545 89 87 1612.1700000000 1614.1200000000 1.9500000000 210 979 0.7586206896 1 29 1612.4600000000 13117.9513080948 87 100 4643.2643678160 False False 16091 411 445 535 399 192 4034 1069 317 237 6897 59 20197 4345 654 3578 63 68 33510 24536 145 3009 969 831 2476 191 8036 409 2042 416 89 303 1469 3013 845 2483 12428 826 285 1930 72 2192 2097 2235 10180 6000 2671 634 246 272 8905 26115 25030 542 575 3062 331 129 826 2851 74 139 114 3196 220 32297 484 371 193 913 249 2749 2177 714 22943 2244 78 458 2259 428 22224 13991 5294 1842 29790 370 3356 1546 1619.3500000000 85 1546 22 22 1618.7900000000 1619.8400000000 1.0500000000 215 6688 1.0000000000 1 1 1619.3500000000 74.2272727272 22 83 74.2272727272 False False 64 59 59 72 87 73 66 73 97 66 68 58 94 87 76 65 91 77 62 67 70 102 1547 1628.9700000000 85 1547 62 61 1628.0500000000 1629.9900000000 1.9400000000 220 1259 0.8400000000 1 125 1629.1000000000 20342.7164641569 61 100 40636.5573770492 False False 71437 1524 284 540 16386 14629 1228 103440 109220 62104 110 14509 145232 123963 43084 3019 11198 134981 6953 1303 3380 11850 56254 5067 25647 70 156897 82835 35423 6135 379 156488 108002 102581 2632 13395 55 12920 125 1511 11210 59 164540 316 1535 9722 2495 39385 7579 9685 123241 7340 4184 7316 103788 65743 59949 27710 165899 103 20241 1548 1632.7000000000 85 1548 40 32 1631.9000000000 1634.2900000000 2.3900000000 221 6687 1.0000000000 1 1 1632.7000000000 258.9687500000 32 83 258.9687500000 False False 66 110 92 109 2160 150 115 143 110 71 68 867 190 111 1125 263 115 66 103 155 156 53 152 169 58 84 104 89 115 55 988 75 1549 1645.4000000000 85 1549 76 74 1644.5400000000 1646.0700000000 1.5300000000 228 1345 0.9473684210 9 19 1645.4300000000 156.9204327806 74 100 441.5000000000 False False 270 288 1225 70 195 1794 516 497 1350 243 162 272 622 658 184 217 274 215 140 860 446 404 263 547 107 458 395 797 185 194 215 524 136 592 184 1210 392 465 141 117 147 1821 520 552 461 421 212 1793 163 2158 66 114 181 138 197 156 95 347 193 147 229 112 425 212 1257 104 203 666 285 331 186 644 255 56 1550 1663.5800000000 85 1550 5 5 1663.4700000000 1663.7000000000 0.2300000000 236 1170 15.3333333333 1 3 1663.6800000000 211.9475721751 5 100 3118.6000000000 False False 3774 2610 1886 2943 4380 1551 1667.0600000000 85 1551 66 63 1666.0800000000 1669.5200000000 3.4400000000 236 1137 0.5625000000 37 48 1666.8900000000 2775.5030678167 63 100 1322.9365079365 False False 391 244 69 90 111 401 4264 6094 406 337 2646 105 108 488 589 706 4013 6512 148 68 130 1323 377 2826 142 614 330 3543 2608 200 2416 6576 7013 358 267 123 5750 1976 6104 296 635 55 114 180 128 439 446 161 251 153 74 94 104 544 250 198 238 1598 185 3983 224 2350 179 1552 1675.7700000000 85 1552 22 20 1675.3400000000 1676.2900000000 0.9500000000 239 6721 1.0000000000 1 1 1675.7700000000 95.6000000000 20 83 95.6000000000 False False 60 57 163 117 87 72 87 124 63 71 222 136 93 76 50 70 79 74 79 132 1553 1679.6500000000 85 1553 9 7 1678.6000000000 1680.3400000000 1.7400000000 241 6720 1.0000000000 1 1 1679.6500000000 72.4285714285 7 80 72.4285714285 False False 60 56 58 83 61 72 117 1554 1683.2200000000 85 1554 9 9 1682.7100000000 1683.5600000000 0.8500000000 242 6723 1.0000000000 1 1 1683.2200000000 63.5555555555 9 50 63.5555555555 False False 55 51 65 68 64 87 59 64 59 1555 1692.0800000000 85 1555 6 5 1691.5600000000 1692.3100000000 0.7500000000 244 6722 1.0000000000 1 1 1692.0800000000 67.2000000000 5 50 67.2000000000 False False 54 82 76 61 63 1556 1700.5900000000 85 1556 89 77 1699.9000000000 1701.3400000000 1.4400000000 248 1579 5.0000000000 1 1 1700.5900000000 174.8311688311 77 100 174.8311688311 False False 75 84 79 119 80 243 68 53 1156 126 100 98 85 77 127 118 62 92 71 109 105 93 1056 76 93 251 74 746 73 143 69 89 113 67 118 127 58 355 137 140 101 104 76 132 83 136 76 90 97 75 78 99 73 106 109 90 68 339 63 74 72 123 73 141 106 100 829 85 346 1330 72 304 144 88 196 113 266 1557 1706.7000000000 85 1557 34 33 1705.8400000000 1707.1100000000 1.2700000000 250 6719 1.0000000000 1 1 1706.7000000000 128.7575757575 33 100 128.7575757575 False False 70 70 60 58 73 82 126 82 139 84 73 282 61 413 109 62 70 80 99 198 78 75 142 245 107 95 113 72 581 110 151 113 76 1558 1709.9400000000 85 1558 88 88 1709.5100000000 1710.5300000000 1.0200000000 251 1492 36.0000000000 1 1 1709.9400000000 390.9886363636 88 100 390.9886363636 False False 306 420 378 350 335 519 582 556 642 67 524 689 485 327 296 138 290 491 711 646 480 212 498 489 558 87 689 408 407 191 322 476 335 324 508 262 277 320 775 280 463 152 326 737 523 64 224 451 301 472 684 493 399 381 351 248 446 439 500 236 260 135 271 66 424 414 780 170 490 385 306 286 242 132 440 64 577 488 547 323 416 514 367 311 117 693 372 277 1559 1713.5300000000 85 1559 5 5 1713.3000000000 1713.7800000000 0.4800000000 252 1523 17.0000000000 1 1 1713.5300000000 361.6000000000 5 100 361.6000000000 False False 416 293 236 346 517 1560 1722.6700000000 85 1560 65 62 1722.2000000000 1723.9100000000 1.7100000000 256 1397 0.4000000000 21 75 1722.5800000000 2573.6880891339 62 100 641.1612903225 False False 108 97 67 55 79 172 105 63 11310 76 188 113 148 108 248 65 100 67 261 5095 150 60 95 3997 175 136 118 75 98 68 224 88 158 429 97 58 115 78 186 248 371 103 103 81 127 78 119 93 148 72 87 77 61 57 3291 125 8714 101 181 309 158 118 1561 1727.2000000000 85 1561 9 8 1726.5500000000 1727.8000000000 1.2500000000 257 6717 1.0000000000 1 1 1727.2000000000 82.7500000000 8 100 82.7500000000 False False 122 72 70 71 60 59 90 118 1562 1733.2600000000 85 1562 21 19 1732.6800000000 1733.7600000000 1.0800000000 259 1805 0.7317073170 13 41 1733.3600000000 1092.7450876180 19 100 723.6842105263 False False 64 3358 52 86 90 1950 76 2285 62 68 81 67 71 69 60 93 1743 3402 73 1563 1738.5300000000 85 1563 30 21 1737.8900000000 1739.8900000000 2.0000000000 260 6718 1.0000000000 1 1 1738.5300000000 78.3333333333 21 100 78.3333333333 False False 82 61 81 95 71 89 84 74 99 57 63 76 59 59 76 71 93 81 66 85 123 1564 1743.0400000000 85 1564 5 5 1742.9700000000 1743.2100000000 0.2400000000 262 1717 0.8333333333 2 24 1743.0400000000 1405.2564305451 5 100 2698.2000000000 False False 4969 2378 1628 1253 3263 1565 1747.8300000000 85 1565 85 85 1747.2500000000 1749.8900000000 2.6400000000 265 1734 0.2592592592 4 27 1747.8300000000 827.5547325867 85 100 256.0470588235 False False 256 224 113 199 158 407 324 162 374 127 220 434 142 369 335 177 194 566 193 184 68 239 304 431 331 361 136 219 121 207 108 429 185 241 226 155 245 235 409 277 336 84 811 152 110 127 191 296 171 412 493 773 245 272 216 146 156 248 210 120 81 331 238 410 255 190 187 257 129 93 185 147 233 115 328 417 154 255 160 330 169 142 642 387 275 1566 1754.8400000000 85 1566 89 80 1753.9700000000 1756.0500000000 2.0800000000 269 1703 4.0000000000 1 1 1754.8400000000 133.4250000000 80 100 133.4250000000 False False 212 154 87 101 139 377 121 175 74 81 95 107 114 272 94 58 91 192 61 91 90 59 111 98 68 200 105 79 118 94 123 80 145 117 101 177 164 108 71 205 64 127 105 91 73 58 100 136 226 122 174 74 68 143 127 82 168 338 114 202 104 134 133 244 81 89 144 102 145 413 152 257 98 148 113 86 86 167 110 267 1567 1766.7100000000 85 1567 49 37 1765.6300000000 1767.7600000000 2.1300000000 272 1708 0.6000000000 5 5 1767.3500000000 133.5788702035 37 100 96.0270270270 False False 59 67 121 91 73 52 63 50 84 124 169 60 141 52 105 103 101 93 81 284 218 66 144 109 70 71 63 72 63 63 83 109 79 84 71 86 129 1568 1776.7900000000 85 1568 39 28 1774.8000000000 1777.6000000000 2.8000000000 276 1630 4.0000000000 1 1 1776.7900000000 228.7857142857 28 100 228.7857142857 False False 95 67 1213 108 88 89 545 661 116 66 74 60 62 159 71 63 112 165 80 97 812 94 1052 59 88 160 81 69 1569 1785.0400000000 85 1569 7 5 1784.3500000000 1785.8600000000 1.5100000000 278 1672 2.0000000000 2 2 1785.2100000000 100.0000000000 5 67 105.2000000000 False False 82 186 117 76 65 1570 1790.7600000000 85 1570 78 66 1789.9000000000 1793.3900000000 3.4900000000 280 2178 2.0000000000 8 23 1791.2200000000 4386.8424045698 66 100 2055.9696969697 False False 116 198 131 320 64 89 295 33345 254 187 106 124 76 66 70 178 57 160 65 101 21074 170 109 129 20678 134 144 123 151 136 77 55 133 276 171 87 66 162 148 91 72 113 69 232 62 66 245 108 189 62 145 351 137 77 69 62 94 19895 64 32591 103 108 286 76 211 91 1571 1800.0000000000 85 1571 94 94 1800.0000000000 1800.0000000000 0.0000000000 283 5781 1.0000000000 1 28 1800.0000000000 15723.8736370576 94 100 69911.5638297872 False False 63600 70715 49861 51769 44869 90338 94941 87455 106274 112817 69409 91735 57269 103081 51869 91739 96588 65565 113332 92412 78390 48783 72474 71475 83257 53262 92119 89319 51517 44677 70907 73780 51394 63235 39962 58872 61734 54618 70216 49699 95881 84931 52333 59410 69635 94227 58901 50116 67657 60431 55734 37178 55774 79914 84290 93425 77695 59111 56696 38342 46652 74982 66401 77772 49217 77418 68466 36985 57182 85915 114397 60944 49882 64410 56162 58060 61880 77589 46873 59976 102007 69539 80794 161562 85465 52795 69149 67591 54789 53535 47240 100420 61791 56838 1572 1804.9000000000 85 1572 84 84 1803.5900000000 1806.6200000000 3.0300000000 284 6685 1.0000000000 1 1 1804.9000000000 3862.3928571428 84 100 3862.3928571428 False False 7626 8148 2121 11420 681 5760 114 2065 4054 142 581 6873 259 3042 440 3789 9980 8770 436 9692 8742 3222 3133 898 2431 596 6495 353 2144 6399 3271 2922 9910 3177 5077 1658 6645 2831 8450 763 1318 3040 1715 434 3087 2196 552 7438 2314 323 758 8924 1490 2970 8993 8981 8195 2542 773 1863 7787 115 725 10621 595 5652 8043 5483 3872 2020 1077 6650 8468 304 127 9301 8319 380 6020 407 1200 317 431 3511 1573 1813.6000000000 85 1573 88 88 1812.2000000000 1814.4300000000 2.2300000000 287 1906 2.5000000000 4 6 1814.7000000000 466.3163494125 88 100 13473.1704545455 False False 12265 8888 8378 20737 23628 15155 21273 14327 16851 490 14138 21734 15534 13808 22474 1435 20120 20385 13969 21049 23152 10447 14808 14007 14084 529 13592 18396 23284 6107 311 10898 14573 840 24339 19392 7516 14212 8454 13422 10870 14397 6199 15299 13563 13024 11940 14880 21167 23530 12921 13350 13164 11361 18924 934 24148 23156 18657 1148 3994 5198 10879 25334 20408 20256 22783 10121 8705 13156 8663 9371 508 10570 153 12883 25630 570 13977 23429 20514 13761 12728 14675 7098 13176 14541 925 1574 1815.6700000000 85 1574 8 8 1815.2500000000 1815.8100000000 0.5600000000 287 1971 8.0000000000 1 1 1815.6700000000 19131.8750000000 8 83 19131.8750000000 False False 21539 18160 19501 17324 20939 21741 14502 19349 1575 1817.5400000000 85 1575 14 14 1816.8300000000 1817.9300000000 1.1000000000 287 1856 0.3823529411 23 68 1817.5300000000 2751.7100337600 14 83 11728.2142857143 False False 10381 2818 15590 9552 8352 13539 12942 15788 12172 13850 12979 14524 8909 12799 1576 1827.2500000000 85 1576 16 13 1825.9500000000 1828.3400000000 2.3900000000 291 6684 1.0000000000 1 1 1827.2500000000 86.4615384615 13 67 86.4615384615 False False 79 81 55 70 56 95 55 108 118 57 170 72 108 1577 1835.5200000000 85 1577 5 5 1835.1400000000 1835.6800000000 0.5400000000 294 1832 28.0000000000 1 2 1835.6300000000 173.9134860213 5 100 789.6000000000 False False 1441 643 482 295 1087 1578 1840.2500000000 85 1578 89 88 1839.2900000000 1841.0800000000 1.7900000000 296 2592 3.4285714285 4 7 1840.2200000000 210.6561876390 88 100 508.7045454545 False False 257 350 452 538 307 466 806 739 464 2225 197 766 639 364 204 248 482 561 621 530 557 260 458 424 770 902 785 515 424 238 680 240 719 303 741 1149 239 332 372 1765 239 870 132 432 497 278 83 647 364 301 1082 795 963 420 257 314 508 639 1287 301 88 162 282 471 519 721 175 380 174 342 154 77 114 203 295 408 438 1490 498 256 738 938 261 93 120 1252 396 223 1579 1848.4400000000 85 1579 8 7 1847.7700000000 1848.9300000000 1.1600000000 301 2502 3.1428571428 5 7 1848.2300000000 487.8289503056 7 100 1285.8571428571 False False 3331 830 1006 154 677 2892 111 1580 1850.9800000000 85 1580 89 85 1850.2900000000 1851.8600000000 1.5700000000 301 2501 2.2800000000 2 25 1851.1100000000 7139.9980760231 85 100 1509.0235294117 False False 2111 476 254 158 289 777 200 835 373 364 2460 407 377 296 77 66 6726 4019 90 351 995 549 3380 1287 2197 103 94 489 128 170 10685 232 106 9538 1686 570 265 10974 250 7277 172 8645 753 367 288 810 206 71 1941 7637 4190 429 488 347 104 140 352 283 220 104 396 221 342 6000 211 550 294 400 370 237 124 594 1180 2606 201 566 588 81 5121 1869 157 213 6149 395 174 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 1581 1856.4900000000 85 1581 81 78 1855.9100000000 1857.0500000000 1.1400000000 303 2480 0.0967741935 4 31 1856.5500000000 699.9592339473 78 100 314.9487179487 False False 125 222 129 476 144 188 85 378 293 766 803 352 240 200 194 579 683 342 434 192 498 573 358 774 300 88 222 275 59 273 236 147 179 182 508 198 271 141 188 1002 738 162 361 154 520 858 613 429 190 271 480 377 571 82 110 157 80 216 364 119 167 167 185 168 133 166 328 130 331 95 336 447 236 426 127 686 230 59 1582 1860.4300000000 85 1582 85 85 1859.8300000000 1861.0300000000 1.2000000000 304 2398 41.0000000000 1 1 1860.4300000000 1781.4235294117 85 100 1781.4235294117 False False 2587 530 202 197 352 862 219 911 282 2433 349 67 2859 436 441 281 7994 4263 69 347 1273 620 4126 1965 2435 64 123 611 1263 133 12445 235 70 10763 2090 797 288 11289 234 8435 183 10346 835 389 321 902 213 2067 8102 5452 409 582 434 83 103 331 309 236 156 374 238 334 6821 243 595 231 423 297 195 138 580 1764 2850 239 3027 467 76 64 5912 2242 229 195 6815 435 244 1583 1866.7300000000 85 1583 61 49 1865.7700000000 1867.8500000000 2.0800000000 305 2328 89.0000000000 1 1 1866.7300000000 917.8163265306 49 100 917.8163265306 False False 117 62 217 83 101 9593 107 84 76 68 89 79 65 83 8333 96 64 76 4862 72 115 164 79 167 70 65 67 63 54 144 83 60 75 112 205 66 130 76 93 59 84 6666 75 11402 63 87 126 135 61 1584 1876.7900000000 85 1584 87 78 1873.8500000000 1877.7000000000 3.8500000000 308 3173 0.7380952380 16 42 1874.0400000000 5084.9902666039 78 100 1405.6794871794 False False 837 262 211 105 248 457 420 572 294 9670 418 1375 151 196 145 67 3139 2112 140 384 440 1673 8036 1311 187 214 5450 193 6579 283 5775 752 234 122 6545 81 4793 3946 558 374 114 672 145 1067 3824 1510 100 331 263 73 311 254 142 60 120 402 192 3932 87 362 149 174 194 82 490 3335 1577 339 11437 310 168 3114 1058 343 110 3417 289 347 1585 1881.8900000000 85 1585 94 81 1881.0400000000 1884.6400000000 3.6000000000 311 3064 0.4814814814 20 81 1881.8200000000 3803.6464931364 81 100 713.4197530864 False False 2200 117 129 86 69 192 600 331 411 543 134 1996 260 105 145 154 118 4502 3449 119 194 719 529 1401 231 695 73 109 118 189 268 279 205 1725 520 148 775 131 192 112 249 820 563 174 437 115 731 4134 4398 178 351 78 131 163 124 78 155 126 148 333 4133 148 165 163 359 162 164 51 319 305 2734 381 415 191 3147 1843 448 117 4440 256 87 1586 1893.5100000000 85 1586 25 23 1892.9700000000 1894.4900000000 1.5200000000 313 3296 0.5652173913 11 23 1893.5800000000 165.0410989977 23 100 164.1304347826 False False 339 94 136 133 156 124 60 102 204 59 185 95 116 98 640 168 550 61 129 65 91 78 92 1587 1900.0000000000 85 1587 94 94 1900.0000000000 1900.0000000000 0.0000000000 314 5485 0.9500000000 1 40 1900.0000000000 29723.4705474996 94 100 96287.2234042553 False False 97653 94071 59567 74591 61173 125044 142406 139402 144888 128858 92647 132505 84610 144111 74661 119606 136013 92364 174030 144350 105284 62464 108283 104911 134526 62725 105350 127969 68515 57919 98373 79032 68302 103613 48201 82669 101454 78663 102535 63237 136080 119975 80687 74899 110035 125836 77691 59078 86332 91047 73328 40690 79177 114631 133659 139417 106388 83693 74170 43295 68858 106068 97768 103457 64666 98747 91765 40456 77438 123212 179664 88128 59780 85151 72792 78430 81365 100944 52717 79846 120037 99934 111986 170835 120036 68777 105361 105752 73646 71394 56052 156309 90195 72750 1588 1909.3400000000 85 1588 7 7 1908.1600000000 1909.7000000000 1.5400000000 315 3401 12.0000000000 1 1 1909.3400000000 390.5714285714 7 100 390.5714285714 False False 699 1017 53 337 171 388 69 1589 1914.5800000000 85 1589 77 75 1913.9300000000 1916.0200000000 2.0900000000 316 2703 0.8333333333 3 6 1914.4800000000 117.2987664671 75 100 398.1200000000 False False 198 199 259 464 258 434 194 907 402 965 397 441 496 156 242 243 434 700 485 523 106 851 858 687 477 347 190 369 649 61 332 543 180 327 188 1028 175 527 437 552 351 813 235 329 520 659 529 234 510 358 480 444 108 116 171 213 278 528 331 256 258 272 93 417 456 134 295 706 147 378 490 235 215 708 311 1590 1917.2100000000 85 1590 7 7 1916.8200000000 1918.3200000000 1.5000000000 316 6686 1.0000000000 1 1 1917.2100000000 239.2857142857 7 80 239.2857142857 False False 156 438 266 81 103 253 378 1591 1920.8000000000 85 1591 22 18 1920.2800000000 1921.6800000000 1.4000000000 316 2702 4.5000000000 2 2 1920.8000000000 100.0000000000 18 100 163.6666666666 False False 206 92 91 127 88 57 176 93 126 73 152 85 613 106 613 79 78 91 1592 1927.7300000000 85 1592 23 20 1927.2200000000 1929.1900000000 1.9700000000 322 2792 1.5000000000 3 6 1927.8000000000 106.5051612936 20 100 149.3500000000 False False 463 96 107 85 91 76 67 132 64 119 91 90 83 478 123 511 69 101 67 74 1593 1932.8200000000 85 1593 75 69 1931.9800000000 1935.6000000000 3.6200000000 323 2985 2.0000000000 1 1 1932.8200000000 160.7971014492 69 100 160.7971014492 False False 220 120 150 98 449 162 196 187 119 57 129 151 161 164 165 123 193 133 57 112 138 171 98 193 94 79 155 60 150 329 215 111 190 148 306 183 171 245 58 184 113 233 214 288 196 291 78 137 140 135 227 108 122 207 182 133 115 134 133 102 72 141 124 239 231 141 241 128 66 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 1594 1940.2000000000 85 1594 88 88 1939.6200000000 1940.7500000000 1.1300000000 326 2818 0.8405797101 28 69 1940.1600000000 797.6801713584 88 100 3705.9545454545 False False 1199 1062 1073 6671 2946 2557 3780 5874 1773 404 6641 6794 3331 1939 3749 492 1387 8130 8265 2288 1593 1828 6790 5154 9106 391 10485 1220 1700 940 72 1075 11385 248 2102 9363 886 5161 995 16909 913 8195 982 10014 10872 7595 2068 7046 3802 4774 11264 6522 7382 1186 4828 322 4783 1483 8709 527 437 688 1045 2120 4703 1986 3777 1219 1047 2995 1173 1266 155 2604 54 1468 3483 349 2773 1505 1891 5267 1443 6600 1209 8495 5114 233 1595 1945.9800000000 85 1595 48 42 1944.2900000000 1947.2300000000 2.9400000000 327 3004 0.2692307692 8 26 1946.5800000000 552.7882115409 42 100 222.2857142857 False False 79 117 312 130 864 321 488 103 77 54 284 83 72 156 95 183 657 94 488 55 321 218 104 98 403 79 70 213 151 161 178 102 83 102 94 206 73 545 58 1040 109 216 1596 1950.5400000000 85 1596 9 8 1949.8500000000 1951.5200000000 1.6700000000 328 5502 0.4000000000 3 5 1950.3500000000 103.2823434099 8 33 77.5000000000 False False 70 104 86 69 54 117 61 59 1597 1954.1600000000 85 1597 5 5 1953.7100000000 1954.3900000000 0.6800000000 330 3688 0.7500000000 23 32 1954.0400000000 173.2864988307 5 83 182.6000000000 False False 117 286 129 254 127 1598 1959.8600000000 85 1598 81 71 1958.6600000000 1960.8900000000 2.2300000000 332 5935 2.0000000000 1 1 1959.8600000000 155.9859154929 71 100 155.9859154929 False False 88 104 228 82 249 59 86 130 386 445 72 70 120 151 68 160 89 470 153 183 107 141 181 81 90 150 135 139 100 183 100 237 64 96 139 89 125 678 435 157 83 107 167 75 91 408 117 91 125 136 103 73 145 137 115 96 73 175 140 66 173 138 130 110 197 103 65 133 466 86 131 1599 1964.4400000000 85 1599 8 8 1964.2300000000 1964.8500000000 0.6200000000 334 3705 2.0000000000 1 1 1964.4400000000 70.0000000000 8 67 70.0000000000 False False 51 75 73 54 101 70 83 53 1600 1978.5600000000 85 1600 72 61 1977.7000000000 1979.5000000000 1.8000000000 336 3718 0.1333333333 6 30 1978.5000000000 250.7536411733 61 100 108.3934426229 False False 70 109 63 93 102 71 104 115 61 125 156 60 53 95 126 104 114 174 151 94 197 79 116 176 137 151 76 74 265 81 141 328 146 66 83 102 128 109 134 80 81 56 118 160 150 77 59 59 132 67 66 65 79 68 112 51 103 109 65 137 89 1601 1984.1600000000 85 1601 5 5 1984.1200000000 1984.2500000000 0.1300000000 338 3740 0.9551282051 63 156 1984.1200000000 1153.9108097646 5 100 1654.0000000000 False False 2209 1549 948 1052 2512 1602 1987.4400000000 85 1602 49 44 1986.9100000000 1988.2100000000 1.3000000000 338 3749 0.6666666666 21 21 1987.4500000000 100.0000000000 44 100 193.3863636363 False False 157 77 175 239 231 131 187 120 58 164 398 226 234 224 283 90 207 66 178 211 235 184 216 350 195 197 139 157 251 297 449 126 134 175 129 145 60 225 99 81 216 254 335 204 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 1603 1997.3800000000 85 1603 82 81 1996.7700000000 1997.7700000000 1.0000000000 341 3840 0.9240506329 51 79 1997.3400000000 225.5949343844 81 100 538.1728395061 False False 145 345 592 1107 666 611 295 799 872 618 2049 631 254 467 455 1587 579 378 928 350 692 814 611 781 721 225 257 588 596 126 452 498 110 312 303 1223 232 478 176 323 866 461 253 710 590 1037 980 510 498 258 433 75 877 978 1506 71 249 120 189 611 626 508 212 679 299 318 389 231 546 434 294 958 274 563 499 233 194 264 866 631 56 1604 1998.8300000000 85 1604 5 5 1998.5400000000 1999.0200000000 0.4800000000 342 6652 1.0000000000 1 2 1998.7400000000 143.8486189239 5 100 1489.2000000000 False False 1811 1307 900 1422 2006 1605 2005.5000000000 85 1605 88 66 2002.7000000000 2008.1400000000 5.4400000000 344 3920 7.0000000000 1 1 2005.5000000000 92.6666666666 66 100 92.6666666666 False False 94 84 114 102 91 111 180 61 65 250 86 66 83 59 130 97 96 94 118 72 83 135 72 66 73 80 82 86 58 84 64 99 100 77 80 100 86 67 76 69 224 70 75 100 76 107 116 90 78 85 96 92 196 66 81 85 66 54 52 94 94 95 75 59 122 78 1606 2015.5100000000 85 1606 61 55 2013.0900000000 2021.1700000000 8.0800000000 347 6653 1.0000000000 1 1 2015.5100000000 323.6545454545 55 100 323.6545454545 False False 298 191 86 558 351 88 2183 61 199 85 157 107 176 252 152 313 106 306 1160 205 981 67 83 233 132 499 117 250 311 69 580 384 295 64 233 422 157 89 130 116 78 56 288 62 170 52 57 67 1162 124 2559 374 335 54 117 1607 2028.3800000000 85 1607 8 8 2027.9400000000 2029.8900000000 1.9500000000 352 6654 1.0000000000 1 1 2028.3800000000 74.0000000000 8 33 74.0000000000 False False 68 93 69 77 77 60 73 75 1608 2033.7700000000 85 1608 6 5 2033.4600000000 2034.1800000000 0.7200000000 354 3416 2.5000000000 1 2 2033.8600000000 168.1508280551 5 100 660.0000000000 False False 660 332 317 1150 841 1609 2046.0200000000 85 1609 96 93 2045.2300000000 2047.5000000000 2.2700000000 359 3427 3.0000000000 1 1 2046.0200000000 240.7956989247 93 100 240.7956989247 False False 301 254 118 187 177 437 236 337 369 750 257 378 116 365 262 209 322 174 367 372 159 208 365 174 273 216 470 155 202 112 344 252 102 221 85 320 174 198 249 120 435 377 147 194 266 380 121 174 248 171 134 89 140 309 185 379 281 125 226 56 204 168 244 178 215 274 246 75 278 387 302 170 237 133 144 278 262 70 239 442 181 112 670 355 77 295 213 147 209 113 372 160 120 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 1610 2079.0700000000 85 1610 88 88 2078.5100000000 2080.4400000000 1.9300000000 374 3443 0.7272727272 30 99 2079.0900000000 956.2703185411 88 100 5527.7386363636 False False 2390 2133 12583 2954 18423 23763 3197 4876 23460 9714 3626 4286 2308 2234 20475 1015 2855 4387 5181 3491 3210 1476 4565 3179 4687 9138 4992 2079 1110 9169 9378 2996 5428 437 3035 5389 1693 3810 1527 8045 2179 3820 997 4715 6386 2885 1691 3620 23883 2306 5575 4245 5330 2481 2968 593 2488 2714 3636 791 12164 1878 1985 1296 23540 3693 22404 18565 1684 2951 2501 1342 309 3082 3441 2456 4056 10888 4750 1105 2379 3737 1587 2663 864 5489 23061 574 1611 2091.8900000000 85 1611 79 74 2091.1500000000 2093.2200000000 2.0700000000 378 3595 14.0000000000 1 1 2091.8900000000 199.8108108108 74 100 199.8108108108 False False 147 128 111 100 112 146 155 192 175 1280 113 130 233 113 113 88 134 288 245 138 65 88 146 265 682 360 97 509 86 309 116 258 97 55 104 385 91 269 215 135 65 69 173 126 80 356 292 212 117 114 86 126 187 65 76 104 153 201 265 155 120 83 131 138 153 147 1330 112 70 105 248 133 384 137 1612 2098.6200000000 85 1612 5 5 2098.0300000000 2098.7200000000 0.6900000000 380 3650 21.0000000000 1 1 2098.6200000000 190.6000000000 5 100 190.6000000000 False False 215 187 134 139 278 1613 2114.4200000000 85 1613 8 5 2113.6300000000 2115.4700000000 1.8400000000 384 6651 1.0000000000 1 1 2114.4200000000 81.0000000000 5 83 81.0000000000 False False 83 88 85 78 71 1614 2136.3300000000 85 1614 73 71 2134.8700000000 2136.8800000000 2.0100000000 394 4418 0.7804878048 24 41 2136.3300000000 1143.3566834570 71 100 324.1971830985 False False 195 424 57 583 100 317 174 176 281 674 291 152 98 473 618 441 240 478 83 243 257 724 120 451 356 91 155 697 557 600 118 170 389 1092 503 576 71 677 469 282 139 241 456 454 427 415 466 187 449 459 599 80 414 81 253 73 102 401 113 90 154 138 195 229 99 418 352 129 283 515 154 1615 2142.3000000000 85 1615 73 73 2141.5500000000 2144.3400000000 2.7900000000 395 4300 0.9328859060 21 149 2142.3100000000 11739.1729152025 73 100 9943.2191780821 False False 2495 14858 2790 23223 2177 5361 11619 8452 4300 26735 4024 2211 4193 19236 25483 8131 3631 19939 1244 6688 7796 27912 7417 14181 2469 3773 26975 23327 23011 1718 3881 14495 27841 18863 24015 829 26159 8266 4516 1361 11099 3468 18678 7320 7092 8784 19506 8113 18700 20047 23719 2506 1860 17961 5312 3812 3781 5772 15978 2534 634 1308 5336 3086 1115 15968 5256 1687 3815 733 8715 6511 54 1616 2150.9800000000 85 1616 6 6 2150.6500000000 2151.6000000000 0.9500000000 398 6683 1.0000000000 1 1 2150.9800000000 104.6666666666 6 80 104.6666666666 False False 99 105 71 63 168 122 1617 2159.1400000000 85 1617 44 31 2158.0200000000 2160.3500000000 2.3300000000 400 4271 0.1739130434 27 46 2159.0800000000 278.2116615686 31 100 111.7741935483 False False 87 84 67 72 91 117 64 73 298 139 60 74 51 67 73 97 101 58 108 66 90 215 277 61 99 118 141 188 70 66 293 1618 2172.1300000000 85 1618 45 35 2170.8400000000 2173.7000000000 2.8600000000 401 4261 3.0000000000 1 1 2172.1300000000 145.6000000000 35 100 145.6000000000 False False 100 67 109 92 68 167 55 67 88 56 57 55 119 288 313 565 67 69 64 290 267 72 54 223 80 69 67 73 63 89 916 151 62 76 78 1619 2181.4200000000 85 1619 32 26 2180.6700000000 2182.4700000000 1.8000000000 402 4504 0.2941176470 11 17 2181.1900000000 160.2852276648 26 100 86.7692307692 False False 61 77 59 120 64 83 101 100 63 72 65 154 58 93 87 110 71 56 88 92 87 115 59 103 97 121 1620 2191.9700000000 85 1620 13 10 2190.1800000000 2192.7200000000 2.5400000000 409 6329 2.0000000000 1 1 2191.9700000000 222.0000000000 10 100 222.0000000000 False False 85 153 101 71 383 778 54 62 109 424 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1621 2200.0000000000 85 1621 94 94 2200.0000000000 2200.0000000000 0.0000000000 411 5530 1.0000000000 1 47 2200.0000000000 29568.3844261233 94 100 77188.7127659574 False False 75106 86371 43807 61584 40405 118043 101884 111491 132424 93088 64146 140543 55894 119907 65442 93628 124102 82565 128286 115279 98177 55009 94634 86617 98709 54945 75399 97830 56836 36202 102065 53489 53238 79074 30785 72913 68207 60967 76360 55925 125986 115308 58867 66106 80122 109155 55206 43229 71700 78124 55508 27939 66320 88459 92963 118712 94679 65808 55761 27779 58383 91485 78920 76816 55694 93009 79108 27011 52182 106315 134020 78832 43517 76009 61313 59664 69058 86364 31712 66507 74341 75398 79553 129614 101889 51401 87932 72770 54001 53821 41990 128481 71791 47731 1622 2224.8800000000 85 1622 30 26 2223.9900000000 2225.8900000000 1.9000000000 420 4495 0.8000000000 3 5 2224.8800000000 101.9158279398 26 100 93.7307692307 False False 73 63 78 144 67 71 90 111 64 58 144 79 81 102 121 96 118 118 151 68 73 67 88 69 89 154 1623 2231.5500000000 85 1623 9 8 2231.2100000000 2232.6900000000 1.4800000000 423 4484 2.0000000000 1 1 2231.5500000000 85.6250000000 8 83 85.6250000000 False False 61 92 68 64 137 58 72 133 1624 2244.6600000000 85 1624 99 94 2241.4400000000 2247.3100000000 5.8700000000 427 3964 1.0000000000 1 2 2244.6600000000 106.6012582425 94 100 670.2553191489 False False 482 740 493 1691 453 701 408 838 1056 1336 625 1372 530 524 708 501 1004 1466 694 665 1279 413 820 636 1109 406 290 642 972 169 491 197 408 880 144 1334 864 447 539 503 1072 674 769 410 918 1281 469 220 428 864 520 75 1420 729 588 772 735 449 422 97 1520 1310 2058 425 382 463 627 86 182 741 710 605 190 758 611 616 492 362 121 445 509 618 275 1729 715 326 1036 634 368 518 170 692 660 308 1625 2265.6100000000 85 1625 15 13 2264.9500000000 2266.3400000000 1.3900000000 432 3928 0.2500000000 19 24 2265.4400000000 168.3250296216 13 100 105.5384615384 False False 86 79 142 133 66 136 55 118 110 122 115 84 126 1626 2273.5300000000 85 1626 13 12 2272.4900000000 2274.3100000000 1.8200000000 435 5508 0.8571428571 5 7 2273.3500000000 107.9423697473 12 100 83.8333333333 False False 81 52 60 88 121 55 128 87 119 56 88 71 1627 2289.1800000000 85 1627 129 66 2284.7600000000 2293.3500000000 8.5900000000 438 4067 0.9178082191 21 146 2286.2100000000 2814.2286891638 66 100 11378.1060606061 False False 13177 8305 11557 11740 194 18653 16449 19599 10167 9033 14758 19526 18201 10045 5371 14124 11123 21128 102 21977 6820 98 2484 20046 12562 16231 8292 9521 8405 22069 11382 17268 3343 18875 20580 19442 5787 8388 10353 21722 21446 21221 11800 4167 9989 9494 13791 73 2077 10241 18542 9358 5855 3143 5784 5076 113 16371 142 6251 8098 22114 8137 16474 2775 19526 1628 2301.9200000000 85 1628 66 57 2300.7200000000 2304.3800000000 3.6600000000 440 4655 26.0000000000 1 1 2301.9200000000 389.0350877192 57 100 389.0350877192 False False 578 81 106 72 92 679 202 188 1019 65 83 179 1966 911 102 96 96 280 397 285 288 203 77 134 368 89 90 332 118 181 193 376 220 79 78 92 327 1632 2227 97 78 78 110 87 910 71 67 72 56 259 808 624 108 1414 384 218 2153 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 34608af7-9e64-4a2e-a1fc-0a2b67a95d2c Siloxane A233004 101 True False False 1 1629 2323.4000000000 85 1629 14 12 2322.2800000000 2324.6200000000 2.3400000000 450 6655 0.2258064516 22 31 2323.4300000000 131.3926312926 12 40 85.4166666666 False False 72 144 82 67 58 120 61 87 86 76 94 78 1630 2341.9300000000 85 1630 5 5 2341.4700000000 2342.2400000000 0.7700000000 457 4621 0.8333333333 43 48 2341.8200000000 162.6519510499 5 100 215.2000000000 False False 254 213 127 177 305 1631 2352.1900000000 85 1631 32 28 2351.0300000000 2354.1300000000 3.1000000000 462 5629 4.0000000000 1 1 2352.1900000000 95.1785714285 28 100 95.1785714285 False False 55 157 59 67 132 92 67 78 128 138 65 104 67 131 70 67 91 122 112 96 73 73 78 108 63 197 98 77 1632 2359.5900000000 85 1632 82 80 2358.3800000000 2360.1000000000 1.7200000000 463 4760 0.8135593220 39 59 2359.5600000000 146.5547440390 80 100 239.2000000000 False False 323 128 102 338 81 286 171 350 266 186 327 468 148 201 263 354 353 434 365 324 461 272 274 202 218 150 162 118 251 242 367 150 195 274 105 373 157 196 269 320 130 108 231 139 160 306 422 655 233 203 164 226 274 305 213 137 123 176 232 141 363 113 179 134 246 139 86 108 262 223 170 278 169 174 375 182 118 580 192 243 1633 2369.2000000000 85 1633 5 5 2368.7100000000 2369.4300000000 0.7200000000 466 4740 51.0000000000 1 1 2369.2000000000 267.0000000000 5 100 267.0000000000 False False 328 253 189 99 466 1634 2407.2400000000 85 1634 28 24 2405.7000000000 2409.2900000000 3.5900000000 481 4528 5.0000000000 1 1 2407.2400000000 176.5416666666 24 100 176.5416666666 False False 50 77 109 575 78 109 104 94 87 106 54 620 61 380 87 103 68 64 79 87 57 341 759 88 1635 2411.8700000000 85 1635 9 8 2410.9600000000 2412.5800000000 1.6200000000 481 6611 1.0000000000 1 1 2411.8700000000 76.0000000000 8 83 76.0000000000 False False 72 66 75 68 96 104 73 54 1636 2414.5200000000 85 1636 5 5 2414.3900000000 2414.8100000000 0.4200000000 481 4530 11.0000000000 1 1 2414.5200000000 207.6000000000 5 100 207.6000000000 False False 300 129 102 160 347 1637 2417.5000000000 85 1637 11 11 2416.2700000000 2418.3400000000 2.0700000000 483 6614 1.0000000000 1 1 2417.5000000000 64.3636363636 11 50 64.3636363636 False False 65 52 60 64 57 66 74 59 79 61 71 1638 2452.5300000000 85 1638 6 5 2451.4900000000 2453.1600000000 1.6700000000 491 6612 1.0000000000 1 1 2452.5300000000 90.4000000000 5 80 90.4000000000 False False 77 127 67 70 111 1639 2458.2800000000 85 1639 20 19 2457.2700000000 2459.3900000000 2.1200000000 492 6613 0.6666666666 3 3 2458.1700000000 245.9377255885 19 100 209.2631578947 False False 72 134 72 86 64 101 128 775 78 497 58 79 67 76 67 77 358 1077 110 1640 2468.7000000000 85 1640 30 28 2466.9700000000 2470.8900000000 3.9200000000 496 6584 1.0000000000 1 1 2468.7000000000 100.6785714285 28 50 100.6785714285 False False 85 133 85 71 151 81 53 135 59 73 117 91 133 79 80 129 97 153 71 78 66 61 150 105 85 114 129 155 1641 2515.0700000000 85 1641 11 10 2514.5800000000 2515.9600000000 1.3800000000 510 4608 0.2187500000 26 32 2515.3500000000 146.4256582013 10 67 113.9000000000 False False 168 140 68 101 127 97 144 143 64 87 1642 2571.8000000000 85 1642 22 22 2571.5400000000 2572.3200000000 0.7800000000 524 4969 5.0000000000 1 1 2571.8000000000 83.5909090909 22 83 83.5909090909 False False 62 80 58 156 78 142 81 113 64 77 94 104 57 66 65 87 70 55 67 98 54 111 1643 2581.5000000000 85 1643 38 36 2580.6200000000 2582.8500000000 2.2300000000 526 6583 1.0000000000 1 1 2581.5000000000 94.5555555555 36 100 94.5555555555 False False 98 114 118 186 124 81 126 55 130 77 74 88 65 60 75 66 111 69 59 78 60 61 158 203 64 62 62 121 70 70 69 150 81 67 170 82 1644 2586.8500000000 85 1644 16 15 2586.0300000000 2588.0900000000 2.0600000000 527 6587 3.0000000000 1 1 2586.8500000000 79.2666666666 15 40 79.2666666666 False False 65 87 113 55 83 110 95 69 81 67 82 77 62 66 77 1645 2604.8500000000 85 1645 89 74 2603.5700000000 2607.0100000000 3.4400000000 530 6160 0.4444444444 8 9 2604.8800000000 174.6226948086 74 100 122.4729729729 False False 146 127 247 165 132 144 196 62 221 161 133 121 177 73 145 211 106 115 165 62 101 138 70 82 66 213 67 182 69 68 96 244 234 53 136 103 230 62 114 84 63 62 182 86 202 117 126 113 69 71 125 59 124 98 80 116 136 137 57 76 127 73 86 64 90 166 222 215 70 75 84 198 87 86 1646 2621.5400000000 85 1646 100 88 2619.3100000000 2625.0200000000 5.7100000000 531 5008 22.0000000000 1 2 2621.5400000000 460.9316579265 88 100 10246.7386363636 False False 10507 9241 5474 10695 10496 14554 14052 14656 12820 1917 15468 9121 13920 11372 14329 6256 7327 13065 15774 13875 11183 5750 16194 14935 16012 1289 14054 6357 10972 8538 946 4690 15766 2715 11360 15689 6447 14193 5941 10704 11001 14446 3550 15815 10813 15613 6621 13608 12911 10902 13697 15439 15179 10227 12279 4043 13764 9832 10456 4567 4537 5187 7887 14345 15960 14468 14297 11633 6255 8123 6713 4995 1711 8045 1264 12069 14966 2711 12515 11160 9309 14634 5934 14064 3083 14749 14227 3455 1647 2663.7300000000 85 1647 52 44 2662.2300000000 2664.9000000000 2.6700000000 545 6585 1.0000000000 1 1 2663.7300000000 164.7954545454 44 80 164.7954545454 False False 196 332 159 109 124 308 250 135 115 139 90 155 277 115 255 65 55 185 89 265 85 85 333 293 73 345 222 320 62 113 75 81 69 77 173 130 87 137 69 257 271 108 69 299 1648 2668.4600000000 85 1648 7 7 2667.7400000000 2669.1100000000 1.3700000000 546 4938 20.0000000000 1 1 2668.4600000000 173.0000000000 7 83 173.0000000000 False False 188 112 69 112 219 274 237 1649 2692.5500000000 85 1649 22 20 2692.1000000000 2693.8900000000 1.7900000000 554 6175 2.0000000000 1 1 2692.5500000000 130.0000000000 20 100 130.0000000000 False False 74 178 191 108 192 90 68 205 82 84 60 97 184 98 305 95 228 121 85 55 1650 2701.0900000000 85 1650 8 8 2700.1100000000 2701.5600000000 1.4500000000 556 4882 0.2500000000 5 12 2700.9600000000 171.3835766265 8 50 132.6250000000 False False 59 82 66 60 51 65 79 599 1651 2705.5600000000 85 1651 12 8 2704.0800000000 2706.8000000000 2.7200000000 557 6649 1.0000000000 1 1 2705.5600000000 73.2500000000 8 33 73.2500000000 False False 118 53 66 74 75 79 61 60 1652 2709.3900000000 85 1652 75 65 2707.6100000000 2710.6900000000 3.0800000000 558 6650 1.0000000000 1 1 2709.3900000000 89.5692307692 65 100 89.5692307692 False False 126 84 117 86 55 92 72 115 76 101 79 60 68 69 122 76 61 143 122 97 76 84 60 97 100 68 75 77 115 138 93 145 67 81 56 77 107 76 141 106 92 53 115 78 114 59 92 66 78 86 94 67 133 92 88 78 99 134 89 89 83 71 66 82 64 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 1653 2716.4500000000 85 1653 5 5 2716.2200000000 2716.9600000000 0.7400000000 561 4902 0.8550724637 58 138 2716.5000000000 605.0847135251 5 100 608.4000000000 False False 563 384 495 299 1301 1654 2721.8900000000 85 1654 41 36 2720.2800000000 2723.2700000000 2.9900000000 562 4835 37.0000000000 1 1 2721.8900000000 251.0555555555 36 100 251.0555555555 False False 61 80 1333 81 65 53 84 107 55 66 118 138 843 120 58 753 154 137 217 124 163 143 84 68 56 91 131 59 60 62 69 875 2331 57 63 79 1655 2733.5600000000 85 1655 14 12 2732.5100000000 2733.8800000000 1.3700000000 565 4811 3.0000000000 3 4 2733.5000000000 166.7506525881 12 100 114.0000000000 False False 86 89 72 78 195 60 78 203 196 72 106 133 1656 2742.2900000000 85 1656 5 5 2742.1500000000 2742.6800000000 0.5300000000 567 4869 4.1250000000 7 8 2742.4400000000 105.8999802451 5 100 151.8000000000 False False 138 109 112 78 322 1657 2789.8200000000 85 1657 85 77 2787.2400000000 2792.7900000000 5.5500000000 576 5254 2.0000000000 1 1 2789.8200000000 207.4935064935 77 100 207.4935064935 False False 318 115 62 68 427 335 275 222 571 456 94 262 259 254 232 118 253 365 128 222 328 133 101 248 143 159 344 116 85 57 261 77 162 78 488 429 81 218 140 497 88 116 99 71 68 105 349 113 450 180 249 215 146 110 142 210 102 114 195 334 215 159 54 173 88 68 209 107 118 558 434 207 224 107 434 125 60 1658 2800.0000000000 85 1658 94 94 2800.0000000000 2800.0000000000 0.0000000000 578 5699 0.9534883720 1 43 2800.0000000000 12404.9908078121 94 100 30298.2446808511 False False 33727 26206 15468 22783 9269 51254 49795 44408 45487 45613 15809 59284 20978 47951 27369 41024 41779 29283 48015 50008 40728 23679 41498 34564 29614 30485 24420 41685 13983 12913 47661 20957 18839 22450 13605 30440 21117 16975 27553 20229 55073 47921 25109 27717 30736 50659 24219 19860 25852 24687 20616 12787 28284 42188 35055 53666 33199 22402 26447 15625 24847 36129 25306 34703 14339 35190 26717 14247 27638 37778 48836 32957 18089 28497 21114 23250 28723 27403 11778 20510 24804 32004 32288 53621 49902 25997 32075 24240 17936 16941 15196 53554 30680 19739 1659 2819.8400000000 85 1659 17 13 2818.4300000000 2821.3700000000 2.9400000000 581 6622 5.0000000000 1 1 2819.8400000000 94.9230769230 13 50 94.9230769230 False False 62 94 117 125 136 98 133 60 67 67 71 87 117 1660 2832.9800000000 85 1660 5 5 2832.5500000000 2833.5200000000 0.9700000000 585 5158 0.8395061728 49 162 2833.0900000000 1137.2506142211 5 100 1748.0000000000 False False 1820 908 1244 921 3847 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 1661 2866.1800000000 85 1661 5 5 2865.9600000000 2866.6300000000 0.6700000000 593 5203 0.7200000000 50 75 2866.2700000000 238.2188921131 5 100 289.2000000000 False False 272 133 229 159 653 1662 2906.1100000000 85 1662 19 16 2904.7800000000 2908.2200000000 3.4400000000 601 6648 1.0000000000 1 1 2906.1100000000 73.2500000000 16 33 73.2500000000 False False 69 93 80 89 73 83 70 66 74 52 88 67 59 66 58 85 1663 2943.7300000000 85 1663 5 5 2943.1800000000 2943.9600000000 0.7800000000 606 6647 1.0000000000 1 1 2943.7300000000 90.0000000000 5 33 90.0000000000 False False 97 97 96 71 89 1664 3008.3800000000 85 1664 91 83 3006.0700000000 3010.6800000000 4.6100000000 623 6787 1.0000000000 1 1 3008.3800000000 123.9036144578 83 100 123.9036144578 False False 149 111 76 193 192 137 150 192 97 236 79 147 117 169 131 77 152 177 160 101 191 148 126 151 118 211 82 68 69 137 89 56 114 87 193 196 98 131 110 225 82 117 94 93 94 73 109 168 111 184 113 90 72 197 131 107 126 133 76 98 136 152 144 78 96 90 82 137 97 68 86 73 120 109 179 103 109 167 86 79 188 123 71 1665 3085.3200000000 85 1665 28 26 3084.1900000000 3087.1000000000 2.9100000000 638 5227 0.2105263157 9 19 3085.3200000000 142.0685818160 26 83 87.0384615384 False False 93 120 68 59 97 101 83 81 98 129 64 86 55 59 54 80 120 78 134 62 86 79 129 91 77 80 1666 3095.9000000000 85 1666 5 5 3095.5400000000 3096.2400000000 0.7000000000 641 5119 4.0000000000 5 7 3095.7700000000 110.8988305294 5 100 144.0000000000 False False 169 72 119 91 269 1667 3200.0000000000 85 1667 94 94 3200.0000000000 3200.0000000000 0.0000000000 663 5641 0.7878787878 1 33 3200.0000000000 6294.4757274929 94 100 14035.5425531915 False False 21456 7440 6473 6834 2003 36340 20520 13863 15389 28434 2941 34546 11535 14576 18073 18042 13715 11408 14886 28631 22190 14852 27317 21179 8050 21060 4981 22195 2907 3224 29771 10117 10400 5415 6401 18639 5011 4014 8904 11128 36171 30845 9337 13079 10623 34222 12855 7512 9248 7334 8966 8420 15368 23230 18722 35235 11429 8547 15099 10113 14147 24424 5274 13353 3038 12272 10741 7201 14024 10089 19272 16233 6307 11454 9896 10176 11909 7310 4022 5706 4941 17525 9739 24813 30579 14435 10134 7648 5261 3781 6029 32960 17663 5770 1668 3346.1600000000 85 1668 36 34 3344.1000000000 3347.7400000000 3.6400000000 697 5132 0.2878787878 40 66 3346.2800000000 666.1785824434 34 100 236.0000000000 False False 149 168 114 775 267 216 121 146 366 189 58 200 116 442 153 62 101 67 57 171 85 70 197 356 448 166 154 249 113 293 1383 113 149 310 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 1669 3600.0000000000 85 1669 94 94 3600.0000000000 3600.0000000000 0.0000000000 769 5661 0.8461538461 1 26 3600.0000000000 12253.3570032719 94 100 9443.5531914893 False False 18152 2955 3490 2871 797 42272 10844 5757 6648 37636 1129 18429 8589 6082 14768 9121 5931 4462 5105 15284 15645 11209 19857 18984 3490 24773 2055 14849 1148 1344 19669 7018 7508 2067 4320 13032 2147 1691 4346 7997 33840 21629 4941 6286 4750 41678 10916 4151 3983 2786 4452 6703 9792 14212 11705 37191 5853 4110 8368 8267 9086 25129 2238 6311 1260 5149 4871 5398 8802 3605 8210 6872 3223 5847 5003 5633 4420 3321 1996 2203 1791 13929 4188 17488 23252 8698 4848 3399 2522 1488 3354 18488 13703 2885 1670 989.2300000000 86 1670 363 94 982.0400000000 995.6800000000 13.6400000000 1 6786 1.0000000000 1 1 989.2300000000 129.3404255319 94 100 129.3404255319 False False 115 87 108 85 119 110 216 118 192 78 86 178 114 138 91 367 182 92 98 140 105 84 86 141 87 95 105 102 95 110 102 191 64 134 83 79 83 104 85 75 123 132 117 118 64 108 67 147 73 87 88 106 79 88 93 102 219 96 98 76 137 121 121 95 331 134 201 103 217 105 480 87 108 118 200 136 198 121 207 82 199 148 120 567 87 100 75 90 91 97 122 169 92 94 1671 998.8200000000 86 1671 94 94 998.4400000000 999.3100000000 0.8700000000 6 6782 1.0000000000 1 11 998.7600000000 3342.6963803709 94 100 17587.5744680851 False False 17798 16654 15212 18637 18635 20164 16906 22109 20230 13572 18160 25152 15527 22649 16116 17078 21523 18501 25213 19804 19580 16782 18899 19640 20599 16404 10933 20381 13758 16559 19468 11830 15106 16504 15198 16084 17737 14592 17032 13461 23118 21025 15125 16000 20922 20850 16858 17121 16054 16734 15450 15366 19288 18255 21528 23948 17012 16130 15444 12229 17978 20140 19013 18142 12427 18005 18424 15569 15121 19518 24644 17694 14921 17015 15536 15155 17083 17105 15653 13479 11821 16435 21421 12906 20024 16586 17679 17369 16973 20510 16124 22035 18637 13446 1672 1003.3800000000 86 1672 9 8 1003.2200000000 1003.8800000000 0.6600000000 7 6794 1.0000000000 1 1 1003.3800000000 85.2500000000 8 33 85.2500000000 False False 90 68 87 130 112 63 68 64 1673 1005.7000000000 86 1673 90 90 1005.1200000000 1006.0200000000 0.9000000000 7 6793 1.0000000000 1 1 1005.7000000000 262.2555555555 90 100 262.2555555555 False False 224 244 194 223 229 347 320 307 286 227 339 192 318 236 323 285 272 357 309 224 203 287 486 285 340 310 204 236 252 70 214 257 199 255 263 199 220 174 341 307 981 196 117 386 297 276 229 155 193 515 301 281 319 220 185 205 261 199 290 215 264 204 275 259 248 206 314 378 165 222 212 217 81 210 260 226 226 56 236 362 269 201 293 229 194 234 160 341 471 211 1674 1014.0000000000 86 1674 97 92 1013.4800000000 1014.4400000000 0.9600000000 10 6796 1.0000000000 1 1 1014.0000000000 151.9239130434 92 100 151.9239130434 False False 130 160 114 129 136 164 151 175 166 83 155 167 119 180 134 194 170 177 152 167 177 139 179 171 115 137 176 165 157 169 77 146 171 152 154 134 108 175 134 180 193 124 138 195 149 128 161 182 113 104 109 125 146 174 156 137 118 151 140 145 145 151 155 137 206 171 127 126 155 232 135 134 176 146 147 129 180 158 160 105 145 172 186 163 192 159 144 156 141 189 150 178 1675 1017.3700000000 86 1675 88 84 1016.4700000000 1018.1500000000 1.6800000000 10 6795 0.5000000000 1 4 1017.4700000000 1033.6640671099 84 100 330.9285714285 False False 79 405 282 177 683 265 175 1463 454 625 278 211 238 234 228 427 761 175 215 80 367 237 514 244 1038 378 99 346 80 1382 72 235 92 85 275 71 209 107 497 150 230 254 469 255 260 116 86 262 192 374 480 405 450 84 53 178 378 183 472 160 164 144 218 343 475 250 192 246 111 61 140 81 961 114 529 2103 151 401 183 383 99 206 644 325 1676 1021.4100000000 86 1676 23 21 1020.5500000000 1022.8400000000 2.2900000000 11 6789 1.0000000000 1 1 1021.4100000000 88.4761904761 21 50 88.4761904761 False False 76 90 161 89 82 65 64 71 173 55 81 77 177 62 77 67 91 75 62 78 85 1677 1031.1600000000 86 1677 106 94 1029.8900000000 1032.0900000000 2.2000000000 15 6788 1.0000000000 1 1 1031.1600000000 200.3723404255 94 100 200.3723404255 False False 210 196 282 147 199 304 280 231 299 168 159 248 165 223 139 190 198 197 235 299 241 175 227 231 180 130 176 258 231 203 235 154 143 276 126 233 224 209 135 170 313 217 236 178 190 157 80 97 191 265 170 109 97 308 282 213 166 198 194 79 184 248 234 182 162 177 271 78 207 262 310 170 98 218 183 225 195 215 163 209 105 240 332 162 259 144 171 299 210 137 117 229 191 182 1678 1045.0400000000 86 1678 17 17 1043.9700000000 1046.5000000000 2.5300000000 20 6792 0.6666666666 2 3 1044.7100000000 110.2696763328 17 80 168.0000000000 False False 66 423 68 601 862 62 55 55 84 63 63 57 77 64 108 78 70 1679 1051.1500000000 86 1679 8 5 1050.2000000000 1051.7400000000 1.5400000000 20 6790 1.0000000000 1 1 1051.1500000000 84.6000000000 5 60 84.6000000000 False False 64 105 59 101 94 1680 1060.6200000000 86 1680 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 10 46 1060.6400000000 7679.6182259715 5 100 26850.4000000000 False False 25040 26850 26502 19934 35926 1681 1066.0900000000 86 1681 51 41 1065.1800000000 1066.8200000000 1.6400000000 21 6798 1.0000000000 1 1 1066.0900000000 74.2926829268 41 100 74.2926829268 False False 60 64 70 55 62 74 106 74 72 103 91 65 68 73 54 95 57 82 90 97 81 74 90 66 82 62 103 55 52 64 69 64 74 64 60 69 111 80 76 83 55 1682 1077.8900000000 86 1682 33 28 1076.0900000000 1079.4300000000 3.3400000000 24 6802 1.0000000000 2 2 1077.7000000000 115.0557145654 28 67 144.4642857142 False False 107 511 84 89 682 113 67 84 101 91 120 71 206 172 105 80 91 65 81 157 59 81 73 108 77 449 52 69 1683 1086.8600000000 86 1683 108 75 1084.4600000000 1088.2800000000 3.8200000000 27 6804 1.0000000000 1 1 1086.8600000000 205.4133333333 75 100 205.4133333333 False False 168 114 144 139 130 71 75 108 149 819 362 193 209 86 92 74 123 207 75 172 160 165 309 803 397 61 64 368 535 165 584 106 196 114 471 115 450 390 412 295 116 185 132 224 334 261 227 159 151 70 120 83 366 67 61 75 61 83 226 101 113 102 50 64 549 112 99 466 64 168 78 307 159 204 99 1684 1091.4800000000 86 1684 112 93 1089.2400000000 1093.5100000000 4.2700000000 27 74 3.0000000000 1 1 1091.4800000000 694.0322580645 93 100 694.0322580645 False False 650 696 227 254 217 328 125 546 326 5700 479 381 329 446 159 339 348 314 690 355 323 276 556 794 810 616 3049 935 303 507 3154 884 1049 108 420 651 531 968 422 955 525 470 555 864 863 498 797 461 483 198 288 522 628 540 504 710 484 408 708 307 242 396 82 449 308 506 179 375 193 918 511 511 616 721 587 727 135 155 798 2984 539 111 6874 572 117 745 364 261 402 133 377 519 1105 1685 1095.5400000000 86 1685 102 88 1094.3000000000 1096.3100000000 2.0100000000 27 6797 1.0000000000 1 1 1095.5400000000 164.4431818181 88 100 164.4431818181 False False 195 205 168 148 203 189 180 159 167 152 187 138 158 187 181 157 193 137 76 219 206 133 154 268 149 78 182 167 141 94 179 165 141 213 157 149 209 183 106 76 204 184 161 159 121 216 145 133 177 154 186 127 191 154 126 137 169 99 165 112 281 206 198 207 205 127 171 185 275 125 156 177 151 151 112 122 123 252 100 189 137 163 186 197 124 82 215 185 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 1686 1103.6900000000 86 1686 94 94 1103.1700000000 1104.0800000000 0.9100000000 30 82 1.0000000000 4 28 1103.6900000000 2000.2822093840 94 100 6152.0531914893 False False 4981 5704 3112 3546 2954 9022 4395 3891 7757 8231 4482 4506 2345 8138 4718 11529 8542 4805 4432 7173 8006 6266 5029 6265 3086 10120 5388 3193 4375 3866 8913 7546 9794 2794 6733 2592 1034 5969 5509 5220 1665 9849 1761 8454 4443 6041 5210 7756 12475 3330 2834 8107 4459 1498 3331 4525 5911 5408 6222 9751 3134 6844 971 8507 8733 11621 8542 9330 3524 3660 5781 5009 8572 5550 9387 4973 9977 14928 11061 10665 5804 5255 5935 11408 8804 4160 6092 1712 4837 7462 8521 2198 3589 12756 1687 1111.8200000000 86 1687 25 21 1110.6300000000 1112.9000000000 2.2700000000 32 96 2.6666666666 1 3 1111.8200000000 699.4433056924 21 100 309.5238095238 False False 108 1600 91 95 142 60 86 546 58 762 81 105 96 73 63 595 111 1630 71 53 74 1688 1117.1300000000 86 1688 36 30 1115.9200000000 1117.9500000000 2.0300000000 34 6809 1.0000000000 1 1 1117.1300000000 70.0666666666 30 67 70.0666666666 False False 79 80 58 54 65 66 57 55 56 59 58 85 55 72 57 56 83 63 91 63 64 80 58 53 53 143 59 139 80 61 1689 1123.2000000000 86 1689 65 55 1120.2900000000 1125.6200000000 5.3300000000 34 6814 0.2857142857 2 14 1123.1400000000 1544.4283002261 55 100 473.6909090909 False False 366 153 410 137 171 710 1378 524 88 220 65 1516 90 246 360 285 392 70 561 377 459 237 244 273 725 67 100 1279 907 605 402 85 80 683 717 1130 316 1802 235 242 296 903 998 234 327 335 1264 175 1079 78 382 194 153 147 781 1690 1127.7400000000 86 1690 10 9 1127.4600000000 1128.1000000000 0.6400000000 35 6821 1.0000000000 1 1 1127.7400000000 75.1111111111 9 33 75.1111111111 False False 91 106 73 77 87 57 62 64 59 1691 1131.4700000000 86 1691 99 94 1130.4500000000 1132.9200000000 2.4700000000 36 6469 0.7500000000 3 20 1131.4700000000 1368.3862894584 94 100 4411.5957446808 False False 5312 4846 4856 878 3797 7071 2818 1263 1998 7483 2102 557 5967 3891 7200 3290 2335 692 731 1232 2661 6871 5077 609 1087 11961 8330 573 4274 7077 9547 7862 4261 645 4115 8145 923 4703 3807 3804 704 2909 1190 9252 1522 491 2220 9318 6721 1787 6752 7452 1180 1203 521 1251 6961 5033 8522 9313 724 2399 1958 7236 4173 5237 5808 9000 9966 4193 1172 3725 8571 4310 3299 4857 4312 4564 3850 3713 9675 4673 620 1989 2945 14660 5844 1761 2845 1226 6769 575 2361 16727 1692 1136.8300000000 86 1692 19 16 1135.6600000000 1138.0500000000 2.3900000000 36 6805 1.0000000000 1 1 1136.8300000000 119.1250000000 16 67 119.1250000000 False False 59 144 67 118 221 60 100 79 245 102 190 78 92 63 178 110 1693 1140.6800000000 86 1693 6 6 1139.9800000000 1141.4800000000 1.5000000000 38 106 1.0000000000 37 43 1140.7500000000 190.0000724892 6 100 671.6666666666 False False 924 651 779 58 205 1413 1694 1146.2300000000 86 1694 75 75 1145.8000000000 1146.5200000000 0.7200000000 40 6807 0.5000000000 2 6 1146.2200000000 570.7073004572 75 100 1420.0933333333 False False 332 1325 1346 1171 776 3715 2670 2100 3319 1438 2335 2059 2416 789 1610 58 932 1379 2087 1995 733 4975 715 1504 779 987 617 1951 864 582 1738 308 910 439 605 990 508 5046 3467 1432 1281 1428 869 4634 92 371 996 1614 1137 1009 1405 1837 919 636 497 2421 997 923 890 356 920 518 1451 889 889 2638 945 820 905 59 3458 979 71 2483 2168 1695 1154.5300000000 86 1695 95 91 1152.2700000000 1156.8200000000 4.5500000000 41 109 0.5714285714 1 7 1153.3000000000 5212.6904840378 91 100 1118.7582417582 False False 553 478 265 2036 441 846 566 977 772 12480 842 950 875 572 620 362 475 886 2254 1111 612 231 747 833 890 67 7209 1093 390 363 414 5714 291 826 118 550 726 439 755 288 1065 758 698 134 723 1215 956 122 303 639 458 1222 1108 2481 2201 418 652 117 86 1065 525 1767 167 249 238 655 508 494 1395 517 65 445 341 456 260 256 304 4669 763 814 11429 660 741 471 1939 596 864 128 2069 515 169 1696 1161.9000000000 86 1696 94 94 1161.4500000000 1162.2900000000 0.8400000000 42 6766 1.0000000000 2 8 1161.9000000000 398.7271333492 94 100 1151.5106382978 False False 1321 1267 1239 643 803 1999 930 1284 2111 1103 696 942 686 1514 740 1779 1530 833 883 1931 1774 1118 986 1236 764 1143 911 1049 1302 735 1540 892 1429 925 1135 1385 693 1289 1049 1340 1032 1991 621 1233 907 1010 691 848 1376 1109 690 925 612 904 964 1028 1232 995 1188 1039 584 1716 555 1474 1294 1681 1750 919 676 911 1895 921 835 1436 1411 1297 1416 1673 1429 1476 784 1399 997 1147 1916 686 1268 817 1301 897 1037 946 866 1508 1697 1179.8900000000 86 1697 167 94 1175.8200000000 1183.1700000000 7.3500000000 49 6765 1.0000000000 1 1 1179.8900000000 2816.1170212766 94 100 2816.1170212766 False False 1807 1487 324 7785 919 991 1811 3938 1036 169 5314 6596 3428 2075 1110 1570 2181 6303 9209 2959 2170 891 3124 3348 6335 273 102 6885 1397 1093 331 139 827 5902 438 2607 5285 1246 2632 1248 9081 2174 7216 496 6706 8017 5883 198 1158 2625 943 212 6775 6897 11627 11240 1765 2450 437 243 5430 2302 8440 442 216 502 2366 245 1755 969 4248 1081 224 513 1522 1238 590 1109 327 1538 217 2632 1782 263 1983 1498 1474 7934 1853 4788 487 8884 1329 1106 1698 1189.4300000000 86 1698 98 94 1189.0100000000 1189.9000000000 0.8900000000 51 6764 1.0000000000 1 1 1189.4300000000 195.5744680851 94 100 195.5744680851 False False 171 155 152 187 213 286 252 221 290 190 189 315 151 258 179 252 233 252 240 268 231 165 200 244 203 213 164 238 157 166 223 189 103 224 174 97 164 149 120 120 276 232 205 161 182 265 165 148 223 217 160 146 176 214 255 290 157 192 147 156 198 273 156 187 165 237 234 179 135 208 255 156 143 160 153 148 174 240 151 199 136 196 282 189 239 141 181 246 166 224 137 219 179 133 1699 1192.6000000000 86 1699 42 38 1191.4900000000 1193.6200000000 2.1300000000 52 6763 1.0000000000 1 1 1192.6000000000 113.0263157894 38 67 113.0263157894 False False 201 92 86 113 115 56 112 118 83 107 141 96 153 139 81 214 117 140 74 58 157 102 83 217 165 65 152 88 116 123 92 114 105 101 86 64 54 115 1700 1197.1200000000 86 1700 44 42 1196.4000000000 1198.0100000000 1.6100000000 53 6762 1.0000000000 1 1 1197.1200000000 322.8571428571 42 67 322.8571428571 False False 295 525 406 64 143 165 110 445 122 189 82 688 322 253 464 169 616 483 78 214 132 225 70 613 268 422 78 149 156 73 596 377 1052 474 166 816 670 290 333 112 311 344 1701 1199.9100000000 86 1701 94 94 1199.6600000000 1200.1200000000 0.4600000000 53 6036 2.0000000000 1 1 1199.9100000000 3126.4893617021 94 100 3126.4893617021 False False 2370 3324 1468 3213 2690 4634 4000 3348 6076 3396 3660 5052 2603 4965 2344 4475 4806 3643 4615 4391 3736 2237 3176 4023 3434 2654 2781 3997 2511 2575 2706 2890 1508 2722 2432 2398 3676 2354 3728 2255 4363 4242 2908 1782 2106 3744 2911 3161 3025 2297 2663 2388 3011 3206 3911 3534 3804 1403 1743 2436 2798 4239 3791 3612 2417 3254 3433 2645 2687 4038 4896 2256 3282 2158 1320 1625 1859 3711 2522 1968 3634 2105 4375 5055 4204 2476 4036 3275 1824 2878 1629 3585 3056 1743 1702 1204.3200000000 86 1702 94 94 1203.8800000000 1204.6600000000 0.7800000000 56 6761 1.0000000000 2 3 1204.3200000000 113.8044920536 94 100 492.6595744680 False False 501 510 415 412 382 735 481 632 637 499 388 616 371 646 365 698 595 478 546 698 588 401 567 553 469 493 371 567 462 362 551 374 428 524 432 425 428 440 487 397 630 696 421 497 495 626 421 368 517 524 335 381 431 544 542 595 505 427 469 405 421 604 338 525 385 545 530 394 386 497 725 402 363 510 460 470 521 610 449 503 420 560 588 588 698 350 516 454 435 438 429 534 424 485 1703 1211.2900000000 86 1703 95 94 1210.8800000000 1211.6900000000 0.8100000000 56 6760 2.0000000000 1 1 1211.2900000000 367.6702127659 94 100 367.6702127659 False False 392 383 305 321 285 568 418 479 563 280 282 483 268 512 359 460 418 317 334 536 456 313 389 394 319 368 200 458 366 280 455 129 329 357 273 396 328 357 334 341 463 507 290 383 359 410 328 289 472 421 256 346 224 389 394 440 404 358 372 321 295 472 266 373 326 400 454 321 280 218 453 228 329 381 360 370 411 440 246 417 274 418 454 476 516 276 404 330 341 318 323 455 302 403 1704 1222.2000000000 86 1704 107 93 1221.6500000000 1222.8700000000 1.2200000000 60 6775 1.0000000000 1 1 1222.2000000000 137.2043010752 93 100 137.2043010752 False False 152 137 173 84 58 304 89 140 304 78 83 94 67 159 90 202 200 85 260 218 118 112 124 92 123 77 95 118 73 184 70 182 116 144 180 86 174 105 166 130 266 77 151 82 110 84 107 185 136 69 108 188 97 121 121 128 119 112 107 88 251 184 143 142 173 227 108 162 80 266 125 128 158 203 139 176 195 161 183 83 143 108 59 263 60 109 85 172 101 115 81 89 186 1705 1230.0500000000 86 1705 65 51 1228.9900000000 1230.9100000000 1.9200000000 64 6774 1.0000000000 1 1 1230.0500000000 122.7254901960 51 100 122.7254901960 False False 185 199 121 79 108 152 145 71 115 89 73 64 132 95 125 108 90 102 68 69 122 112 91 99 57 68 198 65 69 53 102 92 137 82 157 176 241 197 192 140 97 77 292 175 220 201 135 67 67 147 141 1706 1236.7400000000 86 1706 94 94 1236.3000000000 1237.5800000000 1.2800000000 67 174 10.0000000000 1 1 1236.7400000000 294.6489361702 94 100 294.6489361702 False False 291 401 222 215 226 384 385 369 377 362 317 340 271 352 278 425 441 249 390 307 281 270 346 306 418 317 218 289 204 228 330 248 232 275 198 300 325 220 362 217 339 392 239 296 294 369 200 351 270 282 219 212 280 310 261 393 394 209 266 209 261 317 322 350 198 354 245 193 283 365 415 266 279 296 219 251 267 292 244 268 302 260 232 433 379 286 367 268 225 184 238 333 296 238 1707 1240.5800000000 86 1707 94 94 1240.2700000000 1240.8900000000 0.6200000000 68 6773 1.0000000000 2 2 1240.5700000000 100.0000000000 94 100 424.0638297872 False False 415 437 390 374 360 547 487 481 585 441 313 574 318 579 339 541 615 422 515 540 494 353 464 477 453 417 296 458 347 365 498 370 346 391 321 350 377 357 405 306 527 575 330 376 401 511 321 380 465 449 338 364 386 393 465 523 450 397 384 341 354 461 356 482 316 524 493 345 385 496 591 377 359 470 352 403 380 552 396 442 353 431 454 504 532 366 456 424 383 357 338 468 407 361 1708 1246.7100000000 86 1708 29 27 1246.2600000000 1247.1200000000 0.8600000000 68 6772 1.0000000000 1 1 1246.7100000000 145.8148148148 27 100 145.8148148148 False False 76 60 51 68 105 86 53 58 1034 78 490 56 73 62 90 64 90 58 64 112 65 72 60 711 91 58 52 1709 1250.8700000000 86 1709 23 23 1250.5000000000 1252.0700000000 1.5700000000 71 186 4.0000000000 1 1 1250.8700000000 653.8695652173 23 83 653.8695652173 False False 222 1622 95 202 820 201 801 2070 139 374 464 139 334 472 375 1658 60 231 475 190 926 399 2770 1710 1253.4600000000 86 1710 75 74 1252.9900000000 1254.1200000000 1.1300000000 71 6771 1.0000000000 1 1 1253.4600000000 1621.2972972973 74 100 1621.2972972973 False False 476 250 2031 2002 586 2026 1830 503 3396 4582 1515 858 1698 253 491 3270 3008 661 862 413 2095 2486 2543 5602 259 1032 98 144 1916 297 1542 207 1317 130 3434 319 2214 1903 6632 4127 598 1865 1528 3209 4858 2338 2957 382 1162 2479 1266 2761 142 321 289 1057 2727 1078 1075 330 131 94 660 1000 1960 892 776 1142 2038 394 3299 75 3449 2636 1711 1255.8100000000 86 1711 47 47 1255.3700000000 1256.4300000000 1.0600000000 71 6770 1.0000000000 1 1 1255.8100000000 828.9574468085 47 83 828.9574468085 False False 741 206 489 815 348 1055 368 282 297 3171 619 215 621 1507 187 1271 337 1419 425 918 251 1308 353 952 1132 1202 529 1011 1665 1250 899 871 163 398 965 1494 1041 1270 1032 103 3378 557 191 104 308 73 1170 1712 1259.4000000000 86 1712 94 94 1259.0100000000 1259.6800000000 0.6700000000 72 5975 0.7586206896 2 29 1259.3800000000 18461.6503921837 94 100 61489.3936170213 False False 54618 57855 47094 39858 43267 84726 59152 68472 76890 235564 39095 68377 38550 74215 41835 69948 69720 49742 62033 77199 62589 49993 55619 65835 58566 53074 123028 66203 47791 36307 64618 176449 49928 52551 43112 56467 43478 47284 53331 46572 68188 77562 39915 52714 49767 69908 41663 42588 60310 54718 41284 40275 41816 55358 57398 65831 60982 46234 50409 40352 38421 70305 38562 64097 45606 61616 63769 39296 37632 55641 79894 48165 42533 57285 47448 51026 56003 69665 44127 54634 126759 58651 57162 270682 81377 37412 56416 49564 46838 47630 44447 66503 49541 53019 1713 1263.7800000000 86 1713 8 7 1262.9400000000 1264.9100000000 1.9700000000 73 6778 1.0000000000 1 2 1263.6300000000 128.9221772379 7 67 105.5714285714 False False 125 132 84 102 88 84 124 1714 1266.9600000000 86 1714 26 24 1266.3900000000 1267.9100000000 1.5200000000 75 250 7.0000000000 1 2 1266.9800000000 421.3906322946 24 100 279.4166666666 False False 63 66 57 781 67 283 478 408 71 50 57 246 246 66 1529 63 66 79 71 337 201 550 56 815 1715 1272.0400000000 86 1715 34 25 1271.3700000000 1272.7600000000 1.3900000000 76 258 0.4117647058 3 17 1271.8800000000 426.3246265993 25 100 170.1200000000 False False 75 339 162 100 146 103 257 122 113 172 136 155 111 327 508 137 85 381 77 62 64 80 153 291 97 1716 1275.8100000000 86 1716 48 32 1274.2100000000 1278.5800000000 4.3700000000 77 226 1.3333333333 3 3 1275.0900000000 140.4041022550 32 100 149.7500000000 False False 76 60 77 116 94 81 72 702 69 86 69 458 111 383 65 71 58 61 57 67 73 59 69 76 75 65 155 84 80 554 593 76 1717 1286.9700000000 86 1717 17 16 1286.4500000000 1287.4100000000 0.9600000000 82 6777 1.0000000000 1 1 1286.9700000000 86.8750000000 16 100 86.8750000000 False False 74 64 58 95 82 61 59 84 74 55 88 118 115 187 62 114 1718 1290.8500000000 86 1718 97 78 1290.1600000000 1293.2500000000 3.0900000000 83 6776 1.0000000000 1 1 1290.8500000000 228.3461538461 78 100 228.3461538461 False False 168 133 80 357 123 184 112 268 125 222 299 266 177 164 80 66 151 237 521 270 198 89 225 286 683 111 427 145 75 137 113 448 177 240 119 187 105 751 224 373 98 389 485 506 104 199 73 196 428 371 465 167 109 121 176 1003 90 178 81 117 383 129 124 120 79 104 105 84 241 83 147 186 119 336 143 255 571 130 1719 1296.4000000000 86 1719 59 58 1295.7100000000 1298.7800000000 3.0700000000 85 317 3.5000000000 1 2 1296.8300000000 244.8349235097 58 100 788.2758620689 False False 81 2319 203 80 718 349 94 1015 2225 389 68 311 2119 829 58 335 444 2310 838 1769 306 2220 292 1466 311 2744 60 1453 1987 1684 940 56 215 1579 1783 778 755 78 197 131 1839 1593 188 82 1476 115 110 74 268 786 164 70 491 676 927 376 209 687 1720 1302.1200000000 86 1720 91 91 1301.5500000000 1303.8400000000 2.2900000000 89 349 0.3684210526 2 19 1301.9800000000 7232.3272623760 91 100 6574.2307692307 False False 1692 1476 1229 7909 1550 1635 2026 2589 1573 105072 6734 7385 4523 1991 2301 1010 1489 7610 4712 2817 2074 961 2064 2751 6737 71 60247 5324 1556 2084 1405 55305 884 6342 894 1964 6795 1491 1929 1412 8599 1633 7957 1033 7778 7868 6972 1165 2008 1737 118 8179 7679 4190 4293 1481 2606 1131 52 4890 1967 6832 1186 1155 977 1544 3194 2840 2246 1597 1422 1450 1624 1316 1403 1548 1132 45282 2254 2879 75625 1857 1876 1682 4149 1628 6723 1193 5628 2086 978 1721 1309.9400000000 86 1721 91 88 1309.5700000000 1310.3600000000 0.7900000000 90 275 0.8750000000 9 16 1309.9300000000 185.3764621192 88 100 525.5113636363 False False 764 813 543 677 283 758 357 617 978 599 206 444 168 450 305 895 1044 454 420 835 1035 344 469 440 279 509 265 848 222 501 426 674 395 566 1106 330 590 492 477 297 862 255 233 384 271 99 374 541 196 457 281 399 397 683 301 640 503 987 702 692 477 487 830 232 309 1167 263 702 841 803 652 327 408 955 311 780 454 637 986 185 626 262 532 206 207 300 369 805 1722 1320.2700000000 86 1722 59 54 1319.3900000000 1321.0300000000 1.6400000000 95 297 0.2857142857 4 7 1320.2300000000 123.6006407707 54 100 95.6666666666 False False 65 133 93 61 99 161 101 137 194 94 69 108 116 135 137 91 132 101 84 74 152 70 63 61 56 70 61 97 79 91 109 62 191 81 89 81 157 56 74 89 61 93 94 119 114 113 77 65 62 77 86 100 60 71 1723 1325.6700000000 86 1723 40 27 1324.4200000000 1326.8700000000 2.4500000000 97 6781 1.0000000000 1 1 1325.6700000000 84.7407407407 27 67 84.7407407407 False False 69 55 56 93 120 55 84 58 77 88 106 137 69 121 117 75 57 63 115 82 67 91 127 92 70 63 81 1724 1333.2900000000 86 1724 90 89 1332.8900000000 1334.6200000000 1.7300000000 102 5343 1.0000000000 2 2 1333.1800000000 100.2826097204 89 100 280.8988764044 False False 317 237 167 210 205 362 359 271 260 212 461 178 286 232 333 309 290 288 433 198 238 342 212 251 228 287 275 480 355 210 307 197 316 224 280 234 200 445 406 174 276 230 319 171 145 296 285 146 102 190 373 292 365 246 237 378 144 263 259 224 274 209 226 334 107 631 257 324 309 109 310 208 202 284 324 242 275 243 637 379 551 266 282 258 213 131 440 207 558 1725 1335.6200000000 86 1725 5 5 1335.5800000000 1335.7100000000 0.1300000000 103 428 52.0000000000 1 1 1335.6200000000 3297.6000000000 5 100 3297.6000000000 False False 5052 3517 2960 1446 3513 1726 1347.6800000000 86 1726 159 86 1345.7100000000 1351.5200000000 5.8100000000 110 6779 1.0000000000 1 1 1347.6800000000 255.1976744186 86 100 255.1976744186 False False 135 107 212 351 153 181 274 85 205 1184 890 460 597 80 270 75 109 355 325 82 98 221 174 119 369 107 375 143 162 144 91 112 224 140 177 138 171 128 677 106 361 123 223 600 1260 75 94 268 443 366 182 407 84 466 105 347 84 700 80 256 78 113 255 133 97 192 324 93 101 97 73 67 79 124 164 1565 83 263 79 176 128 497 85 331 136 84 1727 1355.2900000000 86 1727 5 5 1354.9200000000 1356.5600000000 1.6400000000 114 6780 1.0000000000 1 1 1355.2900000000 268.6000000000 5 80 268.6000000000 False False 295 568 66 100 314 1728 1361.5700000000 86 1728 104 94 1359.6000000000 1362.4700000000 2.8700000000 116 6734 1.0000000000 2 2 1361.5900000000 100.0000000000 94 100 187.5425531914 False False 173 167 146 224 207 203 134 180 223 151 202 327 131 237 172 175 233 255 188 222 208 167 172 195 170 184 219 246 180 187 240 58 236 268 98 166 156 186 129 102 285 265 156 225 239 214 230 135 193 211 197 131 144 242 208 224 127 219 172 128 191 167 114 155 199 203 196 140 158 190 256 222 88 214 155 194 218 260 167 206 137 148 269 89 224 185 110 210 159 182 175 241 152 193 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 1729 1370.1400000000 86 1729 23 23 1369.6600000000 1370.8500000000 1.1900000000 118 5306 0.2631578947 7 19 1370.2100000000 466.3631446602 23 100 232.3478260869 False False 799 396 230 89 172 96 146 59 263 153 190 84 150 59 159 86 896 59 62 274 61 372 489 1730 1376.4300000000 86 1730 59 49 1375.7800000000 1377.2000000000 1.4200000000 119 6735 1.0000000000 1 2 1376.5000000000 105.5340895479 49 100 140.0408163265 False False 98 95 104 158 358 122 307 68 59 77 170 66 67 79 237 82 188 83 130 119 183 112 80 123 314 174 72 183 220 349 90 166 120 261 82 128 107 189 61 86 90 55 81 94 269 137 78 138 153 1731 1391.2200000000 86 1731 74 71 1390.7700000000 1391.7500000000 0.9800000000 125 477 0.8400000000 23 25 1391.2200000000 121.0753873700 71 100 263.5352112676 False False 186 362 152 233 104 189 197 307 233 172 110 458 97 532 228 144 336 679 270 329 211 198 194 559 108 276 215 699 149 183 339 362 234 547 133 230 156 342 139 299 173 105 213 207 178 489 171 172 674 141 157 174 470 76 398 136 170 337 270 180 351 310 285 371 594 141 230 188 177 167 115 1732 1403.8600000000 86 1732 11 9 1403.2200000000 1404.6200000000 1.4000000000 129 6737 1.0000000000 1 1 1403.8600000000 83.1111111111 9 67 83.1111111111 False False 60 61 176 84 96 55 81 61 74 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 1733 1409.0800000000 86 1733 94 94 1408.7800000000 1409.3800000000 0.6000000000 131 6736 0.5000000000 2 4 1409.0800000000 371.3080184422 94 100 811.1702127659 False False 676 596 559 1014 802 873 1010 908 716 974 886 1478 923 701 763 689 701 1039 1151 714 523 694 762 952 966 1106 714 1187 448 844 759 689 556 932 605 457 929 559 835 399 1218 727 905 683 1079 1379 954 1008 676 823 815 892 970 1144 1008 1216 655 785 669 960 867 518 902 729 562 666 530 920 915 899 844 966 992 709 433 512 678 625 537 519 713 615 994 979 733 820 526 876 546 1001 676 1119 952 722 1734 1412.0100000000 86 1734 47 46 1411.5400000000 1412.5300000000 0.9900000000 132 6739 1.0000000000 1 1 1412.0100000000 130.0652173913 46 100 130.0652173913 False False 80 233 59 71 136 57 138 140 284 153 137 94 98 218 117 75 398 63 113 109 177 144 60 60 96 113 55 62 88 61 250 237 102 199 127 197 138 61 123 92 144 277 66 90 123 68 1735 1414.2200000000 86 1735 5 5 1413.9000000000 1414.4300000000 0.5300000000 133 6738 1.0000000000 2 2 1414.2400000000 100.0000000000 5 100 292.4000000000 False False 332 467 101 321 241 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 1736 1418.8200000000 86 1736 94 94 1418.4100000000 1419.1300000000 0.7200000000 135 6257 1.0000000000 2 8 1418.8200000000 4615.9977470392 94 100 2262.3297872340 False False 1933 1852 1587 2575 2211 2146 2604 2472 1976 2426 2886 4415 2571 2285 2189 1652 2249 3058 3211 2054 1748 1999 2205 2658 2740 2962 2185 3599 1478 2198 2100 1758 1663 2439 1417 1535 2655 1493 2322 1322 3385 2201 2457 2026 2749 4069 2666 2599 1871 2239 2302 2355 2788 3172 2898 3662 1868 2128 1748 2512 2783 1673 2740 1750 1670 1774 1439 2390 2400 2586 2373 2688 2584 1841 1445 1506 1971 1695 1315 1384 1943 1608 2581 2546 1846 2163 1537 2535 1511 2785 1846 3053 2565 1610 1737 1422.7800000000 86 1737 89 88 1421.9800000000 1423.2200000000 1.2400000000 136 6740 2.0000000000 1 1 1422.7800000000 796.7840909090 88 100 796.7840909090 False False 695 898 455 186 276 816 185 600 828 6934 593 204 295 429 279 367 257 180 522 1014 543 380 479 558 1216 3600 854 464 172 318 3148 619 1704 226 588 1673 670 547 839 1934 1000 1356 269 1826 706 739 354 499 235 176 806 555 591 811 561 345 205 503 256 337 393 386 932 180 219 1098 344 534 838 648 666 286 173 652 2984 831 109 5477 901 92 429 426 722 735 263 444 294 386 1738 1428.5600000000 86 1738 94 94 1428.2100000000 1428.8700000000 0.6600000000 138 6249 0.8571428571 2 7 1428.5500000000 649.2016158978 94 100 1638.0000000000 False False 1377 1428 1160 1964 1538 1718 1903 1835 1581 1981 1864 2859 1671 1617 1610 1196 1655 2065 2250 1596 1308 1427 1671 2040 2001 1938 1637 2398 1167 1463 1491 1322 1226 1979 1081 1223 2077 1132 1778 1011 2560 1710 1751 1465 2097 2930 2067 1820 1303 1576 1635 1569 1963 2252 1950 2474 1431 1592 1251 1711 1860 1246 1892 1289 1124 1272 1167 1585 1607 1807 1750 1813 1834 1372 1062 1178 1343 1178 883 1035 1475 1376 1849 1930 1576 1523 1180 1778 1116 1983 1362 2192 1810 1180 1739 1442.1600000000 86 1739 95 94 1441.7700000000 1442.5400000000 0.7700000000 143 6744 0.6666666666 1 3 1442.1700000000 200.7546152271 94 100 387.0744680851 False False 271 316 499 528 413 420 483 441 323 377 474 694 431 361 383 280 377 544 584 310 312 330 396 420 495 461 340 566 287 396 331 262 254 411 211 280 458 301 424 220 588 340 406 326 501 742 518 399 326 375 394 340 521 547 512 570 305 377 279 409 512 321 486 298 275 249 286 367 446 463 387 431 449 308 271 268 330 299 199 236 271 291 442 369 318 370 258 432 248 452 334 526 470 284 1740 1445.6600000000 86 1740 5 5 1445.4100000000 1445.8300000000 0.4200000000 144 499 5.1666666666 1 6 1445.7000000000 170.8652302981 5 100 689.6000000000 False False 319 163 139 2541 286 1741 1452.5400000000 86 1741 94 94 1452.2100000000 1453.0500000000 0.8400000000 147 6745 0.8000000000 2 5 1452.5400000000 409.0680158818 94 100 936.8404255319 False False 831 792 716 987 858 1053 1187 1175 997 1074 1089 1606 1070 983 945 842 1071 1230 1363 1020 885 740 1058 1201 1312 653 879 1485 719 781 937 732 749 1156 621 748 1178 654 987 655 1490 1077 1040 912 1264 1604 1062 397 777 1016 947 318 1152 1438 1222 1536 827 848 785 332 954 843 998 845 707 832 766 355 941 1104 1144 1060 254 847 610 783 816 783 611 706 823 818 1128 1181 1047 793 748 1007 708 977 814 1249 1073 675 1742 1455.6400000000 86 1742 94 94 1455.3900000000 1455.9800000000 0.5900000000 149 6238 1.0000000000 1 11 1455.5800000000 736.0055979610 94 100 3650.5638297872 False False 2707 2477 2521 5077 3790 3410 4582 3631 3063 5553 5143 7461 4780 2857 3768 2116 3000 5310 5360 2783 2240 2892 3360 4228 4947 4193 4463 6307 2303 3599 2762 3489 2397 4044 1892 2350 5007 2245 3734 1886 5825 3013 4271 2911 4939 7620 5082 3907 2429 3230 3788 3415 5234 5489 4681 6307 2677 3279 2371 3511 4955 2271 5012 2197 2473 2226 1945 3462 4434 4278 3287 4583 3867 2665 1834 2315 2587 2132 1645 2014 4575 2437 4437 5916 2811 3546 2102 3873 2160 4957 2778 4940 4595 2138 1743 1462.4000000000 86 1743 84 82 1461.1500000000 1464.1100000000 2.9600000000 150 560 3.7500000000 1 4 1463.2600000000 4009.7037750927 82 100 1456.4878048780 False False 340 917 7791 2706 2367 8319 88 755 8430 935 729 1745 384 578 4036 106 1672 2223 271 350 1361 491 577 796 4261 533 956 1158 2387 243 336 2283 1710 1868 296 454 847 3440 828 1827 341 2072 970 624 388 519 2162 1592 1195 506 400 1019 426 1837 1429 1936 198 3809 181 874 65 3017 452 3023 5887 934 538 286 282 551 1322 476 94 343 415 731 491 314 492 338 446 5063 1744 1477.3700000000 86 1744 90 88 1476.3400000000 1478.3400000000 2.0000000000 156 736 0.8803418803 71 117 1477.3100000000 510.3545715501 88 100 1278.7386363636 False False 2964 1666 1567 739 329 3302 58 1645 2373 525 1012 390 238 3790 327 1470 1432 396 800 3799 1636 2739 1095 1043 522 294 1100 1552 95 1320 352 1745 931 769 2107 938 2529 1464 1142 662 1511 384 1735 721 1189 540 2805 1309 209 380 1888 898 787 1535 895 825 527 1538 586 1121 1103 1322 1564 93 337 4078 481 2318 1309 2182 2004 2300 579 2370 344 2880 118 563 3377 73 1717 656 2465 870 1392 480 329 985 1745 1482.4800000000 86 1745 14 12 1481.9300000000 1483.1800000000 1.2500000000 158 6746 0.5000000000 4 4 1482.5200000000 100.0000000000 12 100 75.0833333333 False False 63 116 60 72 66 61 60 65 86 66 81 105 1746 1488.2500000000 86 1746 61 48 1487.2500000000 1489.2100000000 1.9600000000 159 6747 1.0000000000 1 1 1488.2500000000 81.5000000000 48 100 81.5000000000 False False 75 89 117 128 57 79 52 89 73 99 78 76 131 75 69 73 103 104 86 66 78 104 54 58 65 65 76 77 55 81 69 85 99 95 115 96 74 73 65 56 84 98 74 93 65 84 57 98 1747 1500.0000000000 86 1747 94 94 1499.7400000000 1500.2000000000 0.4600000000 162 5433 0.9032258064 9 31 1500.0000000000 1669.9447657684 94 100 4073.4574468085 False False 4125 4421 3477 3419 2843 6695 5167 5796 7949 4641 3071 5640 2104 7299 3276 5694 6551 3951 5694 5999 5425 3357 4159 4696 4355 2508 3761 4226 3523 2584 4547 3159 3474 4039 2579 3883 3463 3688 4504 3136 4962 5345 2581 3884 3405 4138 2622 2268 4721 3894 3040 1711 3360 3789 4582 3073 4811 3377 3283 1775 3102 5328 4165 4792 3189 5013 4556 1805 3074 5147 7834 3816 2288 4665 3516 3823 3834 5344 2616 3989 4327 4509 4535 6321 5702 2734 5064 3377 3854 2233 3101 4216 4181 3356 1748 1503.0300000000 86 1748 7 7 1502.3000000000 1503.1900000000 0.8900000000 162 6508 2.0000000000 1 1 1503.0300000000 270.7142857142 7 50 270.7142857142 False False 145 171 99 223 252 876 129 1749 1505.7400000000 86 1749 6 5 1505.4200000000 1506.5800000000 1.1600000000 164 6748 1.0000000000 1 1 1505.7400000000 152.6000000000 5 100 152.6000000000 False False 119 148 134 110 252 1750 1509.4100000000 86 1750 95 89 1508.7800000000 1510.8900000000 2.1100000000 165 641 5.0000000000 1 1 1509.4100000000 206.2808988764 89 100 206.2808988764 False False 183 226 205 104 280 85 127 285 257 140 377 161 197 203 172 77 356 242 181 198 160 143 655 92 302 182 67 165 64 181 192 136 188 428 162 186 234 437 223 459 166 536 287 358 72 153 166 112 80 81 460 151 525 222 169 154 57 81 157 61 146 172 179 214 61 103 114 205 103 237 234 194 180 117 151 202 160 82 98 475 74 172 402 187 487 122 391 123 214 1751 1513.7800000000 86 1751 5 5 1513.7000000000 1513.9100000000 0.2100000000 166 660 0.7551020408 20 49 1513.8300000000 431.1763434141 5 100 1192.6000000000 False False 2284 2023 619 377 660 1752 1518.7200000000 86 1752 7 7 1518.4900000000 1519.0700000000 0.5800000000 169 6749 1.0000000000 1 1 1518.7200000000 322.7142857142 7 50 322.7142857142 False False 63 282 341 554 453 132 434 1753 1524.1000000000 86 1753 92 88 1522.2400000000 1525.0100000000 2.7700000000 170 710 5.3333333333 1 3 1524.1000000000 478.4673843152 88 100 8963.7386363636 False False 5279 4246 5576 1181 5241 7414 4147 2746 4043 173126 7711 1304 1527 6738 1320 5127 2715 471 6007 1685 2520 9014 3919 8599 3446 82973 12640 996 2414 3258 64597 5025 3465 3371 2236 4609 1048 7440 475 3892 3655 2780 637 1452 9248 1329 4010 7571 2039 522 3716 6213 5590 1591 2921 1187 1004 608 3065 1165 4513 1015 1233 2465 1523 9750 7763 2137 3849 1971 4428 555 530 4944 50742 1920 2207 126085 2227 1313 875 1272 2698 3336 679 3156 6566 5213 1754 1528.6500000000 86 1754 83 83 1528.2300000000 1529.3600000000 1.1300000000 171 872 10.5000000000 1 2 1528.6600000000 562.0504898891 83 100 874.8313253012 False False 850 914 355 968 291 895 248 1154 907 1128 948 633 889 470 509 1053 718 1082 1526 1757 383 753 879 1464 1712 1013 268 275 429 1528 318 1261 1117 690 737 1037 2745 1369 697 529 1335 2177 1248 572 595 371 1022 2286 934 1095 1242 623 496 965 2062 1009 440 210 412 1308 216 609 1618 454 685 751 764 379 757 313 512 986 131 1315 127 1466 746 656 880 461 989 476 419 1755 1541.7000000000 86 1755 5 5 1541.6500000000 1542.0600000000 0.4100000000 177 6756 2.0000000000 1 1 1541.7000000000 194.4000000000 5 100 194.4000000000 False False 266 136 164 100 306 1756 1545.2600000000 86 1756 30 25 1543.8700000000 1545.9000000000 2.0300000000 179 6757 1.0000000000 1 1 1545.2600000000 78.2000000000 25 83 78.2000000000 False False 83 76 65 75 75 66 156 57 96 73 52 53 67 60 54 55 74 117 58 59 160 76 96 83 69 1757 1549.8000000000 86 1757 6 6 1549.7200000000 1550.1300000000 0.4100000000 181 6758 1.0000000000 2 2 1549.7600000000 100.0000000000 6 100 184.1666666666 False False 243 201 203 67 128 263 1758 1554.2200000000 86 1758 85 73 1553.4400000000 1555.2800000000 1.8400000000 184 817 0.3333333333 11 15 1554.2800000000 249.5935262315 73 100 142.2602739726 False False 93 75 58 152 83 102 843 111 153 66 79 59 120 183 126 106 98 75 142 90 99 509 122 102 66 84 440 184 117 91 106 73 155 123 122 90 227 83 76 102 74 75 197 124 129 57 109 99 54 128 119 107 154 77 104 70 70 151 77 99 175 133 439 71 84 779 97 70 170 99 184 151 74 1759 1567.7900000000 86 1759 6 5 1567.2000000000 1568.1500000000 0.9500000000 189 6759 1.0000000000 1 1 1567.7900000000 78.0000000000 5 33 78.0000000000 False False 77 62 95 85 71 1760 1572.8400000000 86 1760 92 86 1570.5500000000 1573.3200000000 2.7700000000 191 1075 9.0000000000 1 1 1572.8400000000 1416.3139534883 86 100 1416.3139534883 False False 846 569 2325 423 2037 3276 4831 632 3839 6818 234 508 1305 107 3801 1338 199 469 1834 760 294 129 492 744 1223 3317 343 247 3733 469 3529 250 1170 1124 417 1037 566 612 534 2049 587 1063 54 1189 349 224 462 1660 366 366 1465 1938 560 348 2046 278 238 372 1995 1271 62 575 7686 1122 1241 1189 2274 529 335 186 1544 302 2824 886 6339 6214 344 4163 210 1310 656 143 91 1871 3185 1261 1761 1576.6000000000 86 1761 5 5 1576.3600000000 1576.6600000000 0.3000000000 193 6725 1.0000000000 1 2 1576.6800000000 127.4509033913 5 100 490.8000000000 False False 161 1041 393 119 740 1762 1583.6600000000 86 1762 38 36 1583.0400000000 1584.2100000000 1.1700000000 197 1024 0.9130434782 12 23 1583.6100000000 295.4310056660 36 100 465.8611111111 False False 559 109 112 106 569 637 252 67 424 864 205 249 763 756 398 384 139 1001 517 762 1173 605 526 731 600 965 102 567 674 91 109 127 424 436 586 182 1763 1590.4500000000 86 1763 95 92 1589.9900000000 1591.9200000000 1.9300000000 202 6724 1.0000000000 2 2 1590.4400000000 100.0000000000 92 100 154.6413043478 False False 165 158 119 137 197 207 188 202 190 202 165 175 147 197 110 136 194 174 234 210 141 162 197 183 172 93 156 218 115 107 103 155 139 182 85 124 168 138 168 88 240 168 161 154 156 211 120 74 148 109 144 136 222 217 200 174 145 130 89 147 147 166 110 138 119 156 75 135 197 214 175 61 143 128 160 144 155 122 172 157 124 203 197 105 148 168 155 127 121 223 146 90 1764 1594.6500000000 86 1764 20 14 1593.9900000000 1596.5500000000 2.5600000000 204 6726 1.0000000000 1 1 1594.6500000000 87.0714285714 14 83 87.0714285714 False False 90 78 117 91 60 85 79 65 60 84 158 78 75 99 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 1765 1601.7400000000 86 1765 89 80 1600.3100000000 1603.7800000000 3.4700000000 206 932 0.6923076923 10 13 1601.7900000000 1542.2637780605 80 100 890.1125000000 False False 429 290 94 216 105 294 213 739 84 72 3046 91 2812 953 203 71 165 3601 409 323 426 487 1288 3147 3987 139 75 272 1177 349 1659 212 814 301 4981 316 895 302 1710 4760 2832 498 305 134 178 4332 2351 4260 353 478 245 211 409 279 125 280 382 138 1340 230 83 253 237 173 332 53 213 87 472 94 780 260 310 1430 254 2133 205 2581 247 145 1766 1608.2800000000 86 1766 5 5 1607.7300000000 1608.6600000000 0.9300000000 208 917 1.8000000000 1 5 1608.2800000000 324.1349654142 5 100 482.0000000000 False False 655 856 373 202 324 1767 1613.2200000000 86 1767 82 76 1611.8300000000 1614.2300000000 2.4000000000 210 1003 1.3333333333 1 3 1613.2200000000 876.3438987217 76 100 608.0263157894 False False 1083 227 80 313 220 63 285 196 113 1183 1450 370 407 237 2267 1599 76 305 600 147 1377 110 1263 273 192 62 783 198 533 1403 823 417 189 1135 1421 174 1388 1200 1643 304 142 123 159 1481 1750 1918 296 350 172 213 88 504 218 85 293 113 1981 276 260 107 245 168 212 1547 169 71 121 194 230 1521 883 1638 144 2026 162 241 1768 1619.9800000000 86 1768 18 13 1619.0100000000 1621.4900000000 2.4800000000 215 6728 1.0000000000 1 1 1619.9800000000 84.5384615384 13 67 84.5384615384 False False 64 94 73 76 112 81 67 70 97 104 78 107 76 1769 1629.1200000000 86 1769 55 55 1628.4800000000 1629.9900000000 1.5100000000 220 1259 0.8400000000 44 125 1629.1000000000 3636.2506431064 55 100 3402.5090909090 False False 5294 135 1279 1068 114 7600 8483 4286 1030 10687 9458 3021 178 828 90 57 10303 572 97 254 934 83 4213 361 131 1933 12266 6140 2629 511 11878 8345 8140 213 1005 986 109 876 12157 112 739 182 2929 579 736 9297 577 226 586 7912 4974 4495 1983 12553 1514 1770 1641.2600000000 86 1770 29 18 1639.1600000000 1642.4700000000 3.3100000000 227 6727 0.6666666666 1 3 1641.8600000000 119.7544689746 18 100 153.4444444444 False False 57 92 76 615 69 96 377 267 57 127 75 62 66 114 90 388 63 71 1771 1645.5600000000 86 1771 33 31 1644.7700000000 1646.1000000000 1.3300000000 228 1349 0.1754385964 17 57 1645.4500000000 239.9616015308 31 100 191.1612903225 False False 66 182 1168 51 71 207 112 86 120 279 334 64 69 110 85 88 186 70 322 83 67 79 62 333 346 226 750 50 84 72 104 1772 1663.6900000000 86 1772 5 5 1663.6700000000 1664.0000000000 0.3300000000 236 1145 0.7777777777 34 63 1663.6800000000 1179.0671104323 5 100 1891.0000000000 False False 2398 1586 1142 1843 2486 1773 1666.9400000000 86 1773 71 70 1666.0700000000 1669.5200000000 3.4500000000 236 1137 0.5625000000 24 48 1666.8900000000 6494.1555024596 70 100 2756.7857142857 False False 828 599 85 221 167 181 318 924 10307 13819 1001 732 5751 270 285 1122 1430 1622 9695 12383 350 102 351 2745 806 6806 343 1396 714 7724 134 6276 488 5796 15708 16870 813 641 306 146 13952 4454 13624 784 1407 179 172 324 396 301 963 95 902 421 612 383 133 222 255 1271 590 545 658 4066 438 8847 513 5698 450 65 1774 1678.7000000000 86 1774 40 31 1677.4100000000 1679.7800000000 2.3700000000 241 5460 1.0000000000 2 2 1679.1400000000 100.0000000000 31 100 77.6451612903 False False 81 92 62 77 61 87 81 93 77 50 60 76 74 57 64 52 112 70 141 55 67 67 62 61 78 65 51 148 110 69 107 1775 1696.2500000000 86 1775 5 5 1696.0200000000 1696.4400000000 0.4200000000 246 6729 1.0000000000 1 1 1696.2500000000 226.0000000000 5 100 226.0000000000 False False 171 128 98 586 147 1776 1700.3800000000 86 1776 45 31 1699.4400000000 1702.1900000000 2.7500000000 248 1530 4.0000000000 1 1 1700.3800000000 97.5806451612 31 100 97.5806451612 False False 59 198 71 71 97 67 216 69 63 152 114 72 91 119 142 64 86 85 62 63 79 89 62 125 61 240 77 89 90 83 69 1777 1706.7600000000 86 1777 73 69 1705.5800000000 1707.2500000000 1.6700000000 250 1585 0.5000000000 6 8 1706.7400000000 402.5396404416 69 100 154.1304347826 False False 153 118 135 127 194 157 101 123 85 243 70 243 178 68 334 135 67 131 156 244 115 197 121 148 235 105 74 124 94 164 130 220 179 118 402 108 61 84 197 64 211 309 479 136 215 76 70 130 92 84 201 108 259 129 111 71 129 102 66 195 183 116 82 219 72 61 329 237 161 1778 1709.9600000000 86 1778 66 61 1709.4500000000 1710.5100000000 1.0600000000 251 6730 1.0000000000 1 1 1709.9600000000 105.9672131147 61 100 105.9672131147 False False 90 107 76 118 76 80 162 127 185 122 66 63 124 142 143 140 134 117 99 154 104 75 76 110 61 93 67 185 67 58 181 132 130 75 118 141 100 58 102 74 96 76 126 81 64 79 175 108 87 91 80 120 137 97 140 104 113 77 63 143 75 1779 1713.5300000000 86 1779 5 5 1713.2100000000 1713.7800000000 0.5700000000 252 1495 0.8181818181 27 33 1713.5800000000 311.1687036431 5 100 394.6000000000 False False 464 362 250 364 533 1780 1722.6800000000 86 1780 85 77 1722.1900000000 1723.4900000000 1.3000000000 256 1433 26.0000000000 1 1 1722.6800000000 6292.7142857142 77 100 6292.7142857142 False False 140 126 93 72 75 242 155 91 165963 137 320 71 173 208 111 91 384 100 97 136 109 402 76712 236 79 116 60796 276 67 144 157 88 137 101 385 151 238 63 597 135 95 171 92 279 413 530 117 157 118 85 69 175 136 62 57 187 141 212 77 112 60 122 76 79 72 47745 59 196 121557 89 163 65 270 68 452 214 193 1781 1733.2600000000 86 1781 88 86 1732.8700000000 1733.6400000000 0.7700000000 259 1808 2.6363636363 1 11 1733.2200000000 32960.6234528116 86 100 2750.5930232558 False False 1062 420 175 62 106 378 209 221 266 49660 812 629 532 131 307 59 69 1239 1445 127 390 246 255 790 31869 1345 102 102 194 36169 215 882 152 95 804 913 254 277 1205 429 972 273 973 1142 1096 599 209 108 54 980 1150 1060 454 180 226 71 102 140 200 133 470 147 182 1712 108 271 264 225 206 309 67 202 27870 1245 177 53490 352 87 114 873 890 925 222 1043 121 260 1782 1742.9400000000 86 1782 5 5 1742.7700000000 1743.3100000000 0.5400000000 262 1723 5.0000000000 1 1 1742.9400000000 292.2000000000 5 100 292.2000000000 False False 477 298 215 123 348 1783 1747.8200000000 86 1783 84 82 1747.3600000000 1748.5100000000 1.1500000000 265 1739 0.7894736842 14 19 1747.7800000000 216.2395208789 82 100 385.9024390243 False False 415 362 93 159 300 308 611 486 271 108 316 689 173 566 532 284 262 920 345 288 71 400 411 788 511 202 370 173 114 628 250 380 461 256 431 354 804 443 493 72 1294 303 140 133 263 460 268 597 891 1248 369 446 335 229 207 372 298 168 95 572 358 625 374 296 281 426 189 141 118 271 202 209 563 219 337 211 558 202 163 1013 633 467 1784 1749.6000000000 86 1784 5 5 1749.5100000000 1749.6700000000 0.1600000000 265 1740 0.7692307692 2 13 1749.6100000000 1804.7059055440 5 100 3867.0000000000 False False 5846 4103 2618 2200 4568 1785 1755.0200000000 86 1785 22 16 1753.9400000000 1755.8400000000 1.9000000000 269 6732 1.0000000000 1 1 1755.0200000000 80.8750000000 16 80 80.8750000000 False False 82 72 125 100 86 58 62 86 71 79 63 73 134 74 57 72 1786 1759.8900000000 86 1786 47 35 1758.5700000000 1761.4300000000 2.8600000000 271 6731 1.0000000000 1 1 1759.8900000000 105.2571428571 35 100 105.2571428571 False False 173 117 143 89 62 103 70 122 132 147 148 92 64 132 84 58 115 93 75 175 78 160 109 86 126 77 62 94 108 79 175 60 69 79 128 1787 1766.7700000000 86 1787 35 25 1765.0500000000 1767.9000000000 2.8500000000 272 1713 2.0000000000 1 1 1766.7700000000 100.8800000000 25 100 100.8800000000 False False 67 97 87 78 57 98 80 171 57 99 107 126 58 95 82 254 239 148 90 74 59 84 51 80 84 1788 1776.8800000000 86 1788 46 40 1776.2900000000 1777.7600000000 1.4700000000 276 1646 5.0000000000 1 1 1776.8800000000 189.0500000000 40 100 189.0500000000 False False 68 99 98 1105 65 125 88 73 135 69 60 120 661 138 505 136 84 74 95 85 169 90 102 181 140 56 56 70 89 110 57 59 621 124 1194 87 129 169 92 84 1789 1782.3200000000 86 1789 10 8 1781.8100000000 1783.0500000000 1.2400000000 277 6733 1.0000000000 1 1 1782.3200000000 78.2500000000 8 100 78.2500000000 False False 84 102 63 64 68 73 87 85 1790 1790.8900000000 86 1790 19 17 1790.0600000000 1792.0100000000 1.9500000000 280 2174 2.0000000000 7 24 1791.3300000000 330.8893206887 17 100 3918.9411764705 False False 63 74 75 17106 84 11166 10451 54 62 73 66 71 71 53 104 10436 16613 1791 1800.0000000000 86 1791 94 94 1799.7000000000 1800.1100000000 0.4100000000 283 5781 1.0000000000 10 28 1800.0000000000 1025.4459892481 94 100 4556.7978723404 False False 4201 4322 3272 3334 3006 5937 6019 5462 6676 7625 4462 6091 3889 6405 3484 5704 6039 4309 7324 6098 5041 3169 4881 4849 5219 3552 6155 5967 3316 2877 4647 4864 3332 4144 2557 3837 3835 3542 4415 3222 6507 5644 3519 3901 4531 6389 4007 3325 4453 3943 3743 2426 3640 5412 5752 6484 4783 3907 3709 2571 2997 4923 4095 4854 3224 4843 4412 2421 3781 5442 7189 4098 3150 4092 3622 3767 4006 5147 2946 3997 6489 4492 5425 10408 5709 3491 4186 4514 3554 3591 3095 6871 4117 3665 1792 1804.7700000000 86 1792 89 88 1803.8800000000 1806.1900000000 2.3100000000 284 2133 11.0000000000 1 1 1804.7700000000 1656.1250000000 88 100 1656.1250000000 False False 3034 3187 1098 4076 463 2365 154 1053 1792 749 608 2721 344 1481 324 1704 3837 3393 484 3869 3554 1444 1440 579 1349 1115 907 2615 265 1077 465 2538 1614 1321 3905 1596 2206 846 2649 1689 3233 802 759 1549 1318 688 1397 1069 456 2908 1702 372 573 3524 834 1379 3463 3508 3198 1248 479 1022 3067 211 446 4247 376 2288 3235 2233 1663 1129 662 2699 335 3330 304 569 3661 88 3326 385 2473 532 756 334 346 1653 1793 1813.5700000000 86 1793 89 88 1811.8800000000 1814.2600000000 2.3800000000 287 1865 2.8000000000 4 5 1813.5700000000 258.4930001306 88 100 2097.3522727272 False False 1978 1321 1270 3027 3432 2337 3316 2217 2512 789 2203 3557 2103 2135 3120 231 3054 3401 2319 3240 3561 1637 2257 2300 2184 800 2183 2810 3542 960 480 1678 2405 118 3813 2801 1163 2232 1303 2173 1651 2433 944 2257 2285 2293 1836 2161 3319 3260 2228 2227 2270 1804 2621 150 3585 3574 2399 175 592 786 1643 3667 3124 2993 3316 1529 1321 1969 1308 1453 77 1632 193 1986 3891 722 2129 3610 3132 2246 1993 2282 1017 2279 2089 154 1794 1816.8200000000 86 1794 42 40 1815.0400000000 1819.3700000000 4.3300000000 287 2038 2.0000000000 1 1 1816.8200000000 1770.0500000000 40 100 1770.0500000000 False False 67 2053 3009 2870 1939 1738 2826 1551 2410 2890 2012 58 1540 1689 1636 1874 805 1836 1774 63 856 353 2876 1865 1851 2834 2649 1927 1789 1797 1827 3111 984 3750 2499 2765 55 286 1806 282 1795 1825.1600000000 86 1795 18 17 1824.5900000000 1825.9100000000 1.3200000000 291 6443 0.5555555555 5 9 1825.0800000000 171.3086561706 17 50 88.6470588235 False False 76 88 100 68 62 72 58 227 211 85 67 95 71 54 61 58 54 1796 1835.6800000000 86 1796 5 5 1835.5700000000 1835.7400000000 0.1700000000 294 1830 15.5000000000 1 2 1835.6200000000 830.0275497456 5 100 1508.4000000000 False False 2491 1410 1114 531 1996 1797 1840.2000000000 86 1797 93 87 1839.3200000000 1841.1900000000 1.8700000000 296 2590 0.6976744186 36 43 1840.8200000000 735.3552041159 87 100 339.4137931034 False False 173 232 276 342 355 310 497 451 311 2129 161 474 420 260 130 170 285 324 360 322 320 158 297 254 436 689 502 306 268 173 613 151 473 170 459 720 152 195 218 1163 166 535 81 238 291 197 74 382 233 200 682 464 294 262 159 191 322 418 808 164 75 93 167 288 328 451 185 249 101 232 66 74 151 254 253 270 1345 341 161 421 606 176 83 66 801 265 167 1798 1850.6000000000 86 1798 104 86 1847.9900000000 1852.3600000000 4.3700000000 301 2500 0.7187500000 9 32 1848.2400000000 10366.8914036831 86 100 1991.5813953488 False False 951 230 108 228 185 388 128 353 105 40424 231 1128 169 205 106 77 57 2847 1601 117 165 472 266 1376 14450 913 56 66 257 14783 78 4657 109 82 4121 755 294 149 4701 180 3201 104 3823 390 198 123 425 134 191 738 2950 1972 205 255 154 160 218 158 95 77 154 122 192 2355 89 252 132 201 165 148 83 253 10321 942 116 35819 274 124 69 2246 844 197 148 2577 225 89 1799 1860.3800000000 86 1799 83 80 1859.4900000000 1861.1000000000 1.6100000000 304 2443 6.6666666666 1 3 1860.6400000000 1588.4063334627 80 100 942.8000000000 False False 1323 264 92 126 207 454 120 472 153 1119 229 69 1437 233 264 151 3970 2174 217 698 349 2034 943 1322 73 328 632 74 5890 121 5097 1026 395 157 5507 156 4154 86 5027 492 251 181 475 142 1086 3925 2697 225 321 254 60 82 153 175 115 99 246 153 218 3315 141 288 133 187 188 133 83 306 740 1453 146 1450 251 3004 1125 159 102 3385 213 129 1800 1866.5200000000 86 1800 29 23 1865.5300000000 1867.8200000000 2.2900000000 305 2373 89.0000000000 1 1 1866.5200000000 523.1739130434 23 100 523.1739130434 False False 63 136 95 2479 64 59 78 2155 63 1209 66 70 59 103 76 119 100 78 1941 2791 70 73 86 1801 1871.0200000000 86 1801 6 6 1870.4900000000 1871.2700000000 0.7800000000 307 6884 1.0000000000 1 1 1871.0200000000 74.1666666666 6 33 74.1666666666 False False 63 66 70 74 77 95 1802 1876.7600000000 86 1802 96 86 1873.6800000000 1877.6000000000 3.9200000000 308 3272 30.0000000000 1 1 1876.7600000000 1194.8139534883 86 100 1194.8139534883 False False 1136 348 239 139 242 588 459 666 365 2830 309 124 1790 174 241 211 103 4291 2846 79 165 443 579 1950 1869 1449 77 223 288 1130 241 8242 376 105 7475 983 252 167 8708 114 6071 72 5123 635 293 117 827 157 1136 4895 1986 185 352 412 82 91 346 337 178 74 140 522 248 5335 104 452 187 220 260 78 119 686 2274 2094 438 2728 359 231 62 4038 1318 264 142 4323 316 431 1803 1882.0100000000 86 1803 52 48 1881.2600000000 1884.8100000000 3.5500000000 311 3149 30.0000000000 1 1 1882.0100000000 354.6666666666 48 100 354.6666666666 False False 531 145 55 914 129 488 131 1094 830 176 138 298 1463 159 445 79 83 417 122 144 60 203 188 147 88 167 1001 1116 62 68 63 57 74 1002 65 97 75 643 627 707 97 63 721 470 117 1069 53 83 1804 1886.2500000000 86 1804 11 8 1885.6700000000 1886.8300000000 1.1600000000 311 6883 1.0000000000 1 1 1886.2500000000 75.0000000000 8 33 75.0000000000 False False 62 95 67 79 73 76 87 61 1805 1893.5700000000 86 1805 44 42 1892.6600000000 1894.1600000000 1.5000000000 313 3316 4.0000000000 1 3 1893.5800000000 343.5602247427 42 100 216.8571428571 False False 610 193 59 320 112 75 236 316 246 60 67 145 294 111 92 368 65 158 313 164 219 200 1237 63 83 316 969 55 115 118 134 106 245 99 61 86 140 183 202 138 214 121 1806 1900.0000000000 86 1806 94 94 1899.7800000000 1900.1200000000 0.3400000000 314 5485 0.9500000000 10 40 1900.0000000000 1976.2328642370 94 100 6374.0638297872 False False 6508 6067 3903 5059 4215 8591 9209 8742 9206 8889 5822 9194 5632 9281 5040 7707 8758 6394 10995 9651 7206 4134 7368 7166 8511 4194 6903 8823 4687 3792 6667 5422 4599 6561 3187 5694 5973 5344 6534 4121 8585 8049 5138 5084 7171 8751 5353 3715 5846 6178 4953 2788 5219 7665 8673 9644 6811 5736 5066 2948 4668 7290 6333 6604 4295 6240 6231 2847 5265 7965 11184 5988 3841 5767 4900 5391 5547 6621 3562 5332 7746 6568 7634 10826 8082 4676 6761 6835 4889 4874 3778 10367 6125 5008 1807 1909.7000000000 86 1807 73 64 1908.7500000000 1912.0000000000 3.2500000000 315 3405 14.0000000000 1 1 1909.7000000000 962.4375000000 64 100 962.4375000000 False False 87 76 275 5094 81 273 7879 224 236 116 161 1840 407 91 110 75 110 287 10474 511 2079 114 3938 246 699 57 217 75 70 377 296 66 262 500 355 111 77 133 500 554 468 1484 106 1186 138 3254 121 184 223 128 66 701 2476 171 2150 5022 62 1880 304 65 318 436 299 1221 1808 1917.5900000000 86 1808 12 12 1917.1000000000 1918.4400000000 1.3400000000 316 2704 0.7500000000 3 4 1917.6000000000 271.0548252087 12 100 527.2500000000 False False 174 1130 407 231 1324 733 311 217 413 176 355 856 1809 1920.9500000000 86 1809 28 27 1920.1200000000 1921.6200000000 1.5000000000 316 2677 0.3111111111 38 45 1920.8000000000 253.2864454367 27 100 111.5925925925 False False 153 102 102 53 75 73 93 82 51 64 117 106 104 94 111 88 372 58 108 428 85 76 104 79 59 95 81 1810 1927.6300000000 86 1810 15 14 1926.7400000000 1928.2600000000 1.5200000000 322 2779 0.6500000000 18 20 1927.7900000000 147.9365359694 14 83 105.2142857142 False False 135 56 61 82 53 86 53 84 69 69 258 91 299 77 1811 1932.7200000000 86 1811 71 67 1932.1700000000 1933.7400000000 1.5700000000 323 2969 0.2000000000 4 20 1932.6400000000 370.1555265979 67 100 144.3134328358 False False 199 89 121 72 366 129 160 148 130 167 151 136 157 62 121 184 132 54 136 143 148 84 170 108 73 121 56 149 290 212 108 170 129 262 162 175 219 105 180 103 205 205 281 142 238 76 103 117 102 197 103 110 187 178 100 96 119 61 66 75 105 235 180 101 222 115 69 1812 1940.2500000000 86 1812 83 81 1939.3400000000 1940.8800000000 1.5400000000 326 2836 9.6666666666 2 3 1940.2200000000 140.6499446445 81 100 609.5308641975 False False 193 149 150 797 407 326 523 854 252 392 1157 724 476 299 569 166 1182 1344 346 252 228 1000 807 1368 378 1678 189 251 157 101 196 1692 301 1447 91 783 153 2672 133 1266 163 1556 1766 1226 309 1099 532 481 1784 1024 1170 142 729 505 240 1254 86 95 148 300 727 294 550 173 137 461 189 202 382 212 541 239 355 225 216 861 249 1042 180 1334 745 1813 1944.5000000000 86 1813 7 7 1944.0500000000 1944.8300000000 0.7800000000 327 6882 1.0000000000 2 2 1944.4500000000 111.2019995695 7 100 276.2857142857 False False 73 538 439 232 52 156 444 1814 1946.9100000000 86 1814 9 8 1946.4800000000 1947.0700000000 0.5900000000 327 6881 1.0000000000 2 2 1946.9300000000 100.0000000000 8 83 86.7500000000 False False 103 89 119 66 93 103 64 57 1815 1950.1100000000 86 1815 40 32 1949.2800000000 1951.0300000000 1.7500000000 328 2992 2.0000000000 1 1 1950.1100000000 102.0000000000 32 83 102.0000000000 False False 157 272 69 74 136 93 80 74 77 191 87 135 58 94 73 63 104 69 53 104 95 233 94 112 62 62 116 70 153 91 51 62 1816 1959.8100000000 86 1816 25 25 1958.6500000000 1960.4100000000 1.7600000000 332 5943 2.0000000000 1 1 1959.8100000000 168.1200000000 25 100 168.1200000000 False False 65 87 84 970 160 62 169 472 54 315 60 58 77 240 136 132 63 65 73 58 62 58 209 321 153 1817 1978.8600000000 86 1817 5 5 1978.1600000000 1979.3700000000 1.2100000000 336 3733 1.5000000000 2 2 1978.8000000000 100.0000000000 5 17 61.0000000000 False False 57 57 73 58 60 1818 1984.0200000000 86 1818 8 8 1983.7100000000 1984.6400000000 0.9300000000 338 3740 0.9551282051 136 156 1984.1200000000 495.3421930517 8 100 314.7500000000 False False 627 441 244 64 61 57 310 714 1819 1997.4400000000 86 1819 88 79 1996.5900000000 1999.5600000000 2.9700000000 341 3887 4.0000000000 1 1 1997.4400000000 213.9620253164 79 100 213.9620253164 False False 55 108 169 329 202 167 83 232 259 1061 193 586 208 128 107 151 418 184 98 296 103 242 242 181 456 241 214 64 74 455 176 180 52 134 171 111 102 364 175 59 113 298 180 74 226 181 296 314 143 163 85 125 244 265 402 79 69 195 179 184 196 92 96 135 79 155 1151 138 86 819 253 82 187 158 66 66 71 220 208 1820 2033.9200000000 86 1820 6 5 2033.6100000000 2034.0600000000 0.4500000000 354 6880 1.0000000000 1 1 2033.9200000000 149.4000000000 5 100 149.4000000000 False False 96 87 65 272 227 1821 2045.8400000000 86 1821 100 86 2044.9500000000 2047.2000000000 2.2500000000 359 6879 1.0000000000 1 1 2045.8400000000 124.1279069767 86 100 124.1279069767 False False 169 130 108 91 222 114 187 156 283 106 169 164 124 145 151 82 187 180 62 107 189 92 108 85 161 76 121 82 173 68 130 74 131 110 117 116 62 216 210 90 133 132 180 69 118 94 58 52 80 154 62 202 118 60 125 126 76 111 95 86 97 127 57 137 139 171 99 124 71 63 157 137 135 138 81 144 228 194 101 159 100 102 98 57 196 84 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 1822 2079.0700000000 86 1822 89 88 2078.1500000000 2080.6000000000 2.4500000000 374 3443 0.7272727272 66 99 2079.0900000000 239.5284676483 88 100 1436.1477272727 False False 619 523 3468 758 5107 6305 752 1170 6540 2249 864 989 661 552 5503 252 686 1089 1249 874 842 375 1180 841 1167 2121 1280 507 287 2520 2292 745 1363 86 734 1308 386 902 373 2073 555 928 247 1053 1708 694 451 876 6553 580 1424 1016 1322 586 792 188 638 746 907 201 3459 477 480 304 6353 898 6081 5097 408 736 627 300 99 776 868 578 1042 2415 1207 289 574 1015 373 633 216 1526 6347 146 1823 2091.7800000000 86 1823 50 48 2091.1600000000 2092.7400000000 1.5800000000 378 3607 15.0000000000 1 1 2091.7800000000 233.9375000000 48 100 233.9375000000 False False 73 53 73 80 118 104 2134 64 129 58 64 56 136 131 78 71 110 1205 200 944 167 130 211 123 101 102 191 130 153 60 62 63 107 61 105 72 123 88 58 56 65 190 62 86 2335 147 62 238 1824 2136.3700000000 86 1824 52 46 2135.0500000000 2136.9600000000 1.9100000000 394 4444 14.0000000000 1 1 2136.3700000000 134.0434782608 46 100 134.0434782608 False False 118 190 77 94 210 86 150 190 171 82 153 65 89 222 128 97 64 229 140 176 50 119 327 170 201 202 132 67 68 157 150 131 125 135 68 123 141 196 168 83 113 57 119 106 73 154 1825 2142.3200000000 86 1825 72 72 2141.5300000000 2144.3400000000 2.8100000000 395 4300 0.9328859060 66 149 2142.3100000000 3395.8466078343 72 100 2956.6527777777 False False 709 4295 724 7027 584 1407 3411 2238 1294 8180 1129 649 1185 5610 7705 2260 1011 5915 367 2066 2172 8450 2117 4092 699 1124 8034 6980 6848 458 1163 4241 8053 5597 7166 251 7756 2432 1368 433 3235 922 5401 2137 1969 2454 5842 2445 5664 5835 7016 695 577 5387 1471 1048 1070 1614 4571 752 187 413 1587 842 332 4686 1465 454 1140 203 2432 1833 1826 2159.2200000000 86 1826 6 5 2158.7600000000 2159.3500000000 0.5900000000 400 6875 1.0000000000 1 1 2159.2200000000 77.8000000000 5 67 77.8000000000 False False 81 76 74 57 101 1827 2166.7700000000 86 1827 71 64 2165.6200000000 2167.6600000000 2.0400000000 401 6878 2.0000000000 1 1 2166.7700000000 189.0781250000 64 100 189.0781250000 False False 140 121 59 71 88 108 58 287 142 152 267 174 95 91 452 163 64 98 261 263 331 681 64 70 324 296 112 152 108 457 132 274 73 297 361 229 100 181 109 601 457 410 126 84 88 139 140 219 60 73 113 119 67 74 139 154 185 62 372 84 118 85 507 120 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 1828 2192.8800000000 86 1828 41 37 2192.2100000000 2193.4400000000 1.2300000000 409 6317 0.5000000000 1 20 2192.8800000000 1655.0032926270 37 100 580.4054054054 False False 137 2225 106 169 68 187 77 94 156 116 198 3666 279 6575 161 73 189 412 283 227 322 217 250 218 268 80 57 78 109 73 1350 69 2269 192 85 306 134 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1829 2200.0000000000 86 1829 94 94 2199.7600000000 2200.1400000000 0.3800000000 411 5530 1.0000000000 12 47 2200.0000000000 1986.1955748173 94 100 5182.3404255319 False False 5153 5413 2972 4186 2757 8030 6473 7150 8411 6406 3951 9645 3724 7695 4289 6148 8091 5632 8337 8040 6728 3741 6471 5816 6354 3789 5141 6701 3932 2539 6850 3622 3567 5413 2109 5107 4346 3997 4891 3849 8830 7802 4068 4587 5424 7440 3813 2655 4913 5351 3752 1829 4288 6159 6475 8420 6152 4520 3680 1931 3845 6228 5137 4923 3839 5781 5539 1810 3510 6917 8605 5346 2787 5265 4153 3996 4740 5957 2155 4446 4712 5191 5489 8535 7162 3513 5796 5004 3593 3630 2892 9057 4796 3236 1830 2244.9600000000 86 1830 92 88 2242.0900000000 2246.9200000000 4.8300000000 427 6874 1.0000000000 1 1 2244.9600000000 1256.4431818181 88 100 1256.4431818181 False False 224 347 285 1084 216 246 167 497 582 29195 305 872 586 220 371 222 506 940 506 305 784 196 585 422 700 135 8987 742 528 69 236 1179 219 648 747 648 215 308 266 993 357 1058 192 738 558 525 100 160 516 292 802 602 531 433 419 309 168 887 807 1234 172 162 191 319 80 349 353 306 417 326 312 143 189 259 177 373 102 36043 297 101 560 471 192 314 91 763 404 130 1831 2286.2300000000 86 1831 60 60 2284.7600000000 2288.9100000000 4.1500000000 438 4067 0.9178082191 64 146 2286.2100000000 795.9859680359 60 100 3695.7333333333 False False 3855 2473 3474 3448 5408 4941 5855 2990 2657 4404 6283 5514 2907 1651 4312 3334 6281 6171 2002 762 5746 3770 4638 2474 2756 2491 6751 3458 5026 1046 5656 6305 5582 1683 2459 3062 6683 6096 5202 3437 1265 3102 2823 4052 605 3060 5424 2766 1782 944 1646 1572 4923 1873 2416 6484 2504 4938 820 5702 1832 2291.2200000000 86 1832 64 64 2289.7600000000 2293.3100000000 3.5500000000 438 4062 0.8023255813 55 86 2291.2600000000 2118.1627397050 64 100 616.0937500000 False False 600 241 373 354 731 677 461 1211 289 260 404 2567 1037 267 179 461 327 914 200 1226 179 59 78 756 368 591 413 261 277 1628 344 610 125 679 1460 813 149 249 282 1274 2281 2926 347 144 293 299 376 330 1038 240 221 97 172 124 71 813 281 203 246 1634 368 550 112 2890 1833 2301.7000000000 86 1833 26 24 2301.0800000000 2302.2100000000 1.1300000000 440 4647 0.3392857142 45 112 2301.7300000000 801.6128411892 24 100 263.5416666666 False False 208 90 353 65 692 339 86 97 102 72 147 148 76 151 81 92 612 806 306 283 513 130 66 810 1834 2304.4000000000 86 1834 6 6 2303.8600000000 2304.9300000000 1.0700000000 441 4716 1.0000000000 1 2 2304.3200000000 100.0000000000 6 100 228.0000000000 False False 262 265 55 180 208 398 1835 2359.7000000000 86 1835 54 44 2358.2100000000 2360.3800000000 2.1700000000 463 4778 4.0000000000 1 1 2359.7000000000 87.2500000000 44 100 87.2500000000 False False 83 103 63 75 76 74 121 68 88 90 128 119 81 84 129 60 72 73 84 120 64 87 118 78 91 54 82 100 170 69 58 80 137 54 66 80 70 86 60 55 97 152 66 74 1836 2408.6000000000 86 1836 6 5 2408.1800000000 2409.5700000000 1.3900000000 481 6870 1.0000000000 1 1 2408.6000000000 135.2000000000 5 100 135.2000000000 False False 113 176 111 80 196 1837 2420.0600000000 86 1837 7 5 2419.4900000000 2421.2300000000 1.7400000000 484 6871 1.0000000000 1 1 2420.0600000000 281.6000000000 5 100 281.6000000000 False False 381 80 73 642 232 1838 2451.0800000000 86 1838 12 9 2450.1600000000 2451.7200000000 1.5600000000 491 6872 1.0000000000 1 1 2451.0800000000 73.5555555555 9 50 73.5555555555 False False 62 62 53 67 75 84 62 142 55 1839 2458.3200000000 86 1839 6 5 2457.3400000000 2458.6600000000 1.3200000000 492 6873 1.0000000000 1 1 2458.3200000000 147.8000000000 5 100 147.8000000000 False False 169 172 126 98 174 1840 2469.9200000000 86 1840 6 5 2469.1300000000 2470.2300000000 1.1000000000 497 6869 1.0000000000 2 3 2469.7600000000 131.6929460326 5 100 330.4000000000 False False 539 543 102 347 121 1841 2605.1600000000 86 1841 98 91 2603.3800000000 2606.8300000000 3.4500000000 530 6164 4.0000000000 1 1 2605.1600000000 228.8461538461 91 100 228.8461538461 False False 356 200 70 138 110 521 281 279 285 583 116 496 95 289 254 230 296 175 317 486 177 257 445 140 189 261 228 175 150 83 461 131 91 145 76 363 133 139 200 107 556 537 133 264 221 544 93 111 191 183 107 108 402 151 512 224 80 256 73 244 160 168 229 70 241 210 156 243 321 282 90 187 87 94 272 149 150 198 131 170 457 519 306 216 168 66 139 56 470 156 146 1842 2621.5400000000 86 1842 103 88 2619.1600000000 2625.2100000000 6.0500000000 531 5028 9.0000000000 2 3 2621.5400000000 195.4933442081 88 100 1938.2613636363 False False 2053 1744 1042 2114 1953 2814 2792 2549 2356 401 2736 1746 2606 2141 2704 1203 1366 2182 2750 2632 2104 1098 2703 2886 3077 282 2404 1212 2043 1670 198 913 2930 545 2208 2956 1239 2722 1185 2333 2101 2660 698 2684 2429 3036 1299 2549 2275 1928 2497 2982 2997 1913 2389 770 2820 1934 1803 931 880 946 1573 2785 2998 2800 2795 2145 1269 1612 1263 957 315 1574 253 2231 2668 547 2388 2146 1787 2679 1167 2686 569 2911 2616 720 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 1843 2716.7800000000 86 1843 5 5 2716.1600000000 2717.2500000000 1.0900000000 561 4902 0.8550724637 87 138 2716.5000000000 392.5812527019 5 100 394.0000000000 False False 374 260 331 181 824 1844 2722.1100000000 86 1844 6 6 2721.8900000000 2722.6900000000 0.8000000000 562 4839 8.4000000000 1 5 2722.1100000000 173.0469032424 6 100 196.0000000000 False False 232 181 109 74 180 400 1845 2790.2500000000 86 1845 98 90 2787.2400000000 2794.2200000000 6.9800000000 576 5252 0.8750000000 8 8 2790.0800000000 100.0000000000 90 100 366.2666666666 False False 578 277 115 186 891 563 455 471 1130 792 177 416 453 438 363 252 423 678 230 501 744 269 257 485 239 309 57 739 198 155 199 124 567 182 94 334 143 990 891 197 463 288 1051 140 144 240 245 143 108 192 728 221 834 409 99 477 167 430 298 221 364 372 234 82 197 349 585 388 120 304 158 270 391 243 59 169 364 239 237 1002 810 456 361 230 80 94 100 859 210 177 1846 2800.0000000000 86 1846 94 94 2799.5700000000 2800.3400000000 0.7700000000 578 5699 0.9534883720 12 43 2800.0000000000 829.2090243167 94 100 2021.3617021276 False False 2349 1683 1052 1564 614 3436 3209 2903 2947 2994 1033 4088 1394 3066 1867 2701 2638 2025 3039 3333 2803 1679 2851 2333 1867 2035 1676 2823 879 835 3111 1373 1247 1555 920 2088 1411 1143 1776 1353 3727 3301 1668 1852 2092 3389 1658 1290 1680 1663 1341 925 1877 2915 2370 3610 2127 1540 1833 1081 1628 2455 1670 2131 955 2290 1888 975 1900 2454 2964 2250 1186 2025 1430 1575 1941 1891 810 1400 1579 2180 2182 3363 3380 1751 2044 1675 1171 1159 1025 3630 2030 1389 1847 2833.0600000000 86 1847 5 5 2832.5700000000 2833.3600000000 0.7900000000 585 5158 0.8395061728 96 162 2833.0900000000 583.4951789125 5 100 886.0000000000 False False 903 493 657 461 1916 1848 3199.8300000000 86 1848 95 94 3199.2000000000 3200.5800000000 1.3800000000 663 5641 0.7878787878 15 33 3200.0000000000 420.0507313935 94 100 939.6382978723 False False 1441 493 404 451 146 2451 1261 834 977 1991 175 2427 795 888 1230 1186 881 779 928 1971 1546 1000 1863 1379 476 1453 340 1544 212 212 2007 715 694 371 481 1216 287 314 517 773 2353 2097 561 849 669 2324 817 498 649 478 634 533 1068 1661 1249 2412 723 584 1028 717 964 1627 364 802 202 794 774 537 919 621 1276 1102 417 817 701 668 758 504 264 420 332 1188 630 1589 2052 993 696 483 323 256 436 2236 1189 379 1849 3345.1100000000 86 1849 9 7 3344.5000000000 3346.2400000000 1.7400000000 697 5133 0.4736842105 34 38 3345.5100000000 122.4245238480 7 80 98.7142857142 False False 123 76 71 66 84 64 207 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 1850 3600.0000000000 86 1850 104 93 3598.5300000000 3601.6700000000 3.1400000000 769 5661 0.8461538461 15 26 3600.0000000000 826.8256762953 93 100 642.0967741935 False False 1275 213 282 222 2825 663 393 408 2576 76 1205 602 366 1015 588 398 330 344 1021 1060 744 1380 1309 190 1649 122 920 88 100 1342 473 544 126 283 872 135 125 257 557 2246 1504 334 437 323 2735 681 237 258 199 313 465 694 954 804 2604 412 266 531 547 626 1675 162 371 73 334 346 347 574 235 512 482 207 399 362 408 298 233 125 181 124 983 306 1117 1633 549 314 262 141 111 216 1295 887 205 1851 984.5000000000 87 1851 32 29 983.4300000000 984.8700000000 1.4400000000 1 6868 1.0000000000 1 1 984.5000000000 161.9655172413 29 67 161.9655172413 False False 208 238 101 199 185 172 152 147 187 218 79 88 62 150 119 200 158 93 131 183 147 123 217 180 171 315 205 208 61 1852 988.8000000000 87 1852 69 62 988.0600000000 990.0700000000 2.0100000000 1 6864 2.0000000000 1 1 988.8000000000 205.6774193548 62 100 205.6774193548 False False 312 276 229 259 59 400 246 88 376 231 201 112 81 303 467 67 207 99 415 210 88 68 214 95 95 181 317 167 246 129 301 370 375 316 71 98 78 65 73 72 225 68 132 359 470 213 311 66 296 98 108 84 77 108 96 64 375 254 240 191 554 306 1853 998.7300000000 87 1853 94 94 998.3200000000 999.3100000000 0.9900000000 6 6782 1.0000000000 6 11 998.7600000000 315.7333097892 94 100 1662.8297872340 False False 1614 1540 1473 1706 1698 1882 1771 2077 2030 1348 1809 2496 1574 1901 1626 1619 2078 1759 2395 1814 1822 1600 1822 1866 2059 1597 977 2001 1426 1424 1823 1055 1398 1568 1443 1380 1802 1368 1558 1350 2174 2009 1382 1532 1885 1911 1545 1628 1397 1599 1484 1451 1846 1884 2036 2179 1576 1517 1303 1177 1771 1853 1802 1789 1138 1782 1685 1575 1571 1814 2249 1728 1611 1658 1488 1429 1484 1540 1471 1273 1139 1528 1929 1111 1920 1527 1725 1593 1412 2033 1470 2211 1671 1262 1854 1014.5600000000 87 1854 86 82 1013.3100000000 1015.8400000000 2.5300000000 10 6867 1.0000000000 1 1 1014.5600000000 129.7195121951 82 100 129.7195121951 False False 95 144 121 109 171 59 91 111 62 150 107 88 77 87 72 67 192 116 185 84 127 89 73 77 83 242 128 153 140 243 127 118 105 227 93 82 76 206 145 59 222 203 146 60 119 104 121 117 219 69 100 104 131 266 130 147 68 69 141 131 132 81 236 142 171 198 162 138 143 89 159 165 83 142 111 224 139 150 125 72 84 243 1855 1017.5000000000 87 1855 63 59 1016.6800000000 1018.2300000000 1.5500000000 10 6866 0.5000000000 2 4 1017.5000000000 450.4311214046 59 100 204.5254237288 False False 195 124 79 347 168 703 222 313 125 106 116 97 120 174 437 84 104 155 113 243 99 366 205 158 736 149 82 280 156 91 255 113 140 86 79 206 197 208 229 77 213 87 150 72 66 121 100 268 100 63 166 478 251 1143 216 62 173 95 306 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac Siloxane A104001 101 True False False 1 1856 1030.8500000000 87 1856 95 94 1029.9500000000 1031.3800000000 1.4300000000 15 7 1.0000000000 18 22 1030.8400000000 199.2266024718 94 100 426.7978723404 False False 267 407 334 392 547 243 380 357 540 220 446 834 256 567 335 288 538 753 557 758 501 328 508 260 352 311 494 336 588 479 521 143 265 610 203 347 287 491 142 165 513 559 313 565 619 207 178 208 653 554 375 204 253 585 463 389 248 393 632 186 398 340 400 319 565 469 535 158 342 593 488 527 141 463 442 374 666 884 305 564 283 317 1503 110 467 548 225 665 397 509 274 632 213 556 1857 1045.0600000000 87 1857 68 49 1043.3000000000 1049.5300000000 6.2300000000 20 6074 2.0000000000 1 1 1045.0600000000 117.1020408163 49 100 117.1020408163 False False 90 115 159 120 151 133 82 178 64 94 177 99 113 53 210 54 98 215 86 65 111 59 81 64 215 116 148 127 63 60 163 73 64 83 105 94 110 103 60 72 92 210 103 235 136 88 246 239 62 1858 1053.7000000000 87 1858 7 6 1052.5500000000 1054.1600000000 1.6100000000 20 6859 1.0000000000 1 1 1053.7000000000 65.8333333333 6 33 65.8333333333 False False 65 68 70 65 60 67 1859 1057.7300000000 87 1859 20 17 1056.7700000000 1058.5400000000 1.7700000000 20 6860 1.0000000000 1 1 1057.7300000000 67.0000000000 17 60 67.0000000000 False False 57 66 61 55 58 61 61 66 60 70 67 105 64 58 95 69 66 1860 1060.8000000000 87 1860 7 7 1060.5900000000 1061.4400000000 0.8500000000 21 27 0.6956521739 25 46 1060.6400000000 1749.7488356077 7 100 3628.5714285714 False False 4595 55 50 4977 4869 3569 7285 1861 1065.6100000000 87 1861 41 36 1064.1400000000 1067.0600000000 2.9200000000 21 6862 1.0000000000 1 1 1065.6100000000 75.4444444444 36 80 75.4444444444 False False 56 91 61 59 87 78 73 50 97 77 89 82 68 112 87 58 60 70 94 79 71 63 84 72 60 58 71 58 63 58 81 61 102 144 67 75 1862 1074.8200000000 87 1862 26 23 1072.6000000000 1075.9800000000 3.3800000000 24 6861 1.0000000000 1 1 1074.8200000000 75.6521739130 23 67 75.6521739130 False False 120 54 61 79 74 79 83 79 63 121 56 59 69 91 72 65 59 96 81 64 55 63 97 1863 1088.4400000000 87 1863 264 94 1083.8000000000 1093.9400000000 10.1400000000 27 67 2.0000000000 1 1 1088.4400000000 315.2446808510 94 100 315.2446808510 False False 209 233 171 165 179 589 318 425 376 2023 178 487 152 190 202 341 324 240 457 552 341 139 265 376 221 220 1025 336 222 123 131 1094 247 223 208 201 263 158 260 266 368 509 207 144 222 358 145 301 141 202 192 93 216 265 336 425 239 149 121 258 234 301 236 161 132 141 329 68 121 362 393 161 191 172 204 201 111 268 155 258 1014 270 365 2456 493 117 196 173 191 136 66 417 180 339 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 1864 1103.6900000000 87 1864 94 94 1103.0200000000 1104.0900000000 1.0700000000 30 82 1.0000000000 7 28 1103.6900000000 773.1899181329 94 100 2374.3723404255 False False 1924 2281 1213 1393 1157 3407 1784 1477 3001 3160 1640 1775 904 3098 1836 4194 3250 1798 1733 2623 3200 2409 1934 2412 1213 3880 2080 1240 1678 1508 3332 2991 3911 1117 2779 993 419 2257 2034 1986 616 3687 649 3078 1683 2336 2061 3037 4827 1343 1117 3132 1699 575 1282 1644 2390 2114 2388 3908 1231 2651 404 3228 3388 4482 3297 3669 1373 1304 2266 1834 3191 2133 3689 2053 3752 5798 4230 3908 2400 2156 2206 4460 3537 1576 2347 725 1953 3051 3065 808 1418 5021 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 1865 1111.8100000000 87 1865 8 8 1110.7900000000 1113.1100000000 2.3200000000 32 92 0.5555555555 1 18 1111.4800000000 439.7476815412 8 100 455.2500000000 False False 996 97 86 377 527 428 1074 57 1866 1114.9300000000 87 1866 27 21 1114.1900000000 1116.8400000000 2.6500000000 33 6856 1.0000000000 1 1 1114.9300000000 92.4285714285 21 83 92.4285714285 False False 82 71 118 60 135 75 83 73 80 157 100 63 63 143 170 100 91 70 70 75 62 1867 1119.7100000000 87 1867 10 9 1118.6800000000 1120.1000000000 1.4200000000 34 6857 0.2857142857 5 7 1119.6500000000 139.7205559415 9 100 148.4444444444 False False 107 372 74 209 216 61 60 101 136 1868 1123.1200000000 87 1868 29 27 1121.3100000000 1124.3600000000 3.0500000000 34 6814 0.2857142857 8 14 1123.1400000000 243.3437690710 27 60 118.8518518518 False False 79 56 113 224 79 216 67 72 81 72 66 59 111 220 150 82 103 106 173 273 141 138 51 147 60 136 134 1869 1131.3900000000 87 1869 100 93 1130.3600000000 1133.0800000000 2.7200000000 36 6477 7.0000000000 1 1 1131.3900000000 640.2903225806 93 100 640.2903225806 False False 788 667 720 93 584 973 397 154 242 956 212 62 936 523 1014 446 299 87 194 305 932 746 74 121 1787 1200 69 585 986 1444 1165 627 55 618 1132 102 642 517 531 80 380 150 1355 244 107 279 1453 974 234 1023 1106 184 121 69 134 981 730 1288 1449 174 273 285 1101 596 786 889 1293 1547 590 154 499 1179 626 462 728 662 634 563 477 1417 678 62 252 414 2186 832 282 365 211 987 93 341 2583 1870 1146.1800000000 87 1870 90 86 1144.9300000000 1146.6200000000 1.6900000000 40 6858 1.0000000000 1 2 1146.1400000000 486.7778102669 86 100 182.7674418604 False False 63 221 198 172 114 363 332 319 204 371 186 77 273 225 291 173 182 94 112 174 185 221 240 151 129 570 112 138 112 86 133 177 250 138 125 183 71 237 91 158 132 112 556 364 196 204 175 148 574 129 82 68 150 206 160 169 189 215 123 92 127 261 150 94 110 165 63 153 68 198 154 145 172 79 288 117 133 136 115 74 81 365 131 104 297 243 1871 1153.8100000000 87 1871 41 40 1152.7100000000 1155.8900000000 3.1800000000 41 110 3.0000000000 1 1 1153.8100000000 161.1500000000 40 100 161.1500000000 False False 175 74 100 986 65 70 71 52 161 77 60 62 78 484 87 456 58 65 72 65 65 101 87 111 80 185 164 80 87 130 53 116 371 69 62 926 142 71 160 68 1872 1161.8600000000 87 1872 95 85 1160.8800000000 1163.0500000000 2.1700000000 42 6845 1.0000000000 1 1 1161.8600000000 130.0117647058 85 100 130.0117647058 False False 138 130 144 96 77 218 94 145 182 409 67 76 68 191 184 178 84 200 182 102 100 136 86 125 264 115 124 69 139 162 149 86 136 134 74 123 88 124 117 199 151 92 106 83 151 85 58 82 100 91 89 136 101 114 82 162 181 134 172 179 105 63 92 177 81 78 119 143 139 130 173 171 151 213 140 101 79 177 87 128 149 98 142 95 156 1873 1178.1000000000 87 1873 80 73 1176.6400000000 1180.0500000000 3.4100000000 49 127 3.0000000000 1 1 1178.1000000000 539.6301369863 73 100 539.6301369863 False False 182 144 1571 78 78 157 368 87 923 1698 339 210 98 157 194 1469 1060 293 248 77 294 394 1130 1327 143 74 1351 65 271 1161 116 230 130 1924 237 1702 65 1483 1606 1214 113 244 68 1606 1403 1321 1155 197 201 1299 197 1947 233 161 72 402 91 135 99 118 173 245 151 224 142 128 710 190 836 55 876 140 113 1874 1192.3400000000 87 1874 16 16 1191.6100000000 1192.9300000000 1.3200000000 52 161 0.4166666666 7 12 1192.3400000000 315.7201963434 16 50 162.1250000000 False False 170 123 66 425 129 119 145 244 127 141 216 161 204 203 71 50 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 1875 1197.7400000000 87 1875 104 94 1196.9800000000 1200.1200000000 3.1400000000 53 139 0.7619047619 5 21 1197.5900000000 1418.9460299450 94 100 4659.4680851063 False False 7789 9329 7877 1486 727 15218 138 9521 11390 201 2583 1005 1093 8148 1811 7968 3872 832 1499 7996 4959 9129 4547 11238 2549 124 111 3387 2975 159 4317 155 12563 3322 4429 6087 6508 4449 10195 8475 4715 8347 1549 4587 3628 3987 3060 95 6935 10437 1088 106 1139 5101 2162 2307 9630 5659 6620 79 1633 6333 2038 4624 4343 5819 7868 132 178 768 9483 2182 163 9241 6781 14487 7483 4483 2874 13124 155 9072 207 266 15292 80 4736 1318 5090 2655 5039 1016 1072 6563 1876 1205.9700000000 87 1876 89 71 1203.6700000000 1206.4600000000 2.7900000000 56 6855 1.0000000000 1 1 1205.9700000000 108.3661971830 71 100 108.3661971830 False False 67 63 78 83 97 128 73 71 62 71 188 86 57 93 87 197 73 173 106 117 139 122 106 97 122 73 161 163 68 84 87 141 129 87 113 55 144 151 83 96 128 119 116 68 72 116 83 87 109 115 85 84 86 125 83 61 112 97 202 84 138 59 274 131 177 68 149 129 185 61 100 1877 1211.0200000000 87 1877 13 11 1210.2600000000 1211.2600000000 1.0000000000 56 6854 1.0000000000 1 1 1211.0200000000 66.2727272727 11 40 66.2727272727 False False 66 69 59 62 54 53 67 79 52 103 65 1878 1232.1800000000 87 1878 36 36 1231.4900000000 1233.0400000000 1.5500000000 64 6849 3.0000000000 1 1 1232.1800000000 173.9166666666 36 67 173.9166666666 False False 97 102 111 187 238 117 90 196 129 95 255 64 258 168 253 202 255 249 78 174 200 295 192 63 317 179 58 197 321 204 203 209 164 73 170 98 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 1879 1236.7500000000 87 1879 94 94 1236.4100000000 1237.4000000000 0.9900000000 67 172 1.0000000000 8 26 1236.7100000000 1374.3179006526 94 100 5814.8404255319 False False 5767 6719 4231 4384 4022 8272 8267 7774 8726 6980 6184 8054 4382 8147 4941 8353 9218 5159 8510 7266 6314 5203 6585 6161 7646 5855 4409 6376 4101 3855 6593 4683 4435 4983 3983 5675 6353 3912 6700 4031 7788 7838 4384 5608 4860 7732 4239 5779 5126 4868 4119 3660 5014 6788 5828 7643 7085 4148 5356 3705 5110 6204 6460 6840 3837 7156 5228 3583 4709 7144 8966 5429 4953 5151 4247 4694 5536 6117 4202 4770 5989 5346 6135 8920 8202 5199 7061 5186 4160 4158 4174 7494 5098 4360 1880 1250.5600000000 87 1880 8 8 1250.2400000000 1251.1600000000 0.9200000000 71 184 0.8333333333 3 6 1250.6500000000 195.4160554665 8 67 176.0000000000 False False 210 79 76 269 238 71 81 384 1881 1253.6000000000 87 1881 84 84 1253.0800000000 1254.4900000000 1.4100000000 71 187 1.0000000000 12 22 1253.6400000000 345.7127357283 84 100 1877.0000000000 False False 868 431 388 2644 2213 923 2323 2094 728 94 4478 4915 2144 1287 2250 402 680 3458 4091 1250 1376 695 2481 2658 3430 6412 743 1441 251 498 2591 252 846 2000 487 1836 408 4537 773 3178 457 2779 6991 4851 1015 2130 2173 3914 5851 2996 3839 524 1741 2803 1510 3676 223 282 431 611 1464 2857 1470 1925 607 341 505 299 724 156 754 1178 2209 186 1272 1272 1300 2630 769 4194 419 4497 3021 268 1882 1255.6700000000 87 1882 11 10 1255.4400000000 1256.3200000000 0.8800000000 71 6843 1.0000000000 1 1 1255.6700000000 177.6000000000 10 50 177.6000000000 False False 281 55 124 247 122 163 165 122 386 111 1883 1259.3800000000 87 1883 94 94 1259.0100000000 1259.6800000000 0.6700000000 72 5975 0.7586206896 11 29 1259.3800000000 2009.4148866693 94 100 6688.0319148936 False False 5851 6125 5075 4264 4592 9513 6420 7659 8516 24298 4101 7598 4100 8372 4482 8009 7851 5515 6704 8642 6938 5415 5974 7254 6326 5826 13365 7282 5141 3935 7237 19681 5322 5749 4637 6133 4662 4996 5621 4891 7605 8656 4072 5700 5228 7687 4187 4796 6725 5966 4327 4367 4353 5986 6390 7214 6915 4874 5526 4422 4168 7840 4018 7247 4907 6880 7123 4393 3939 6216 8965 5163 4701 6413 5076 5518 6046 7948 4841 6134 13987 6377 6262 27379 9021 4030 6286 5274 5101 5022 4887 7329 5400 5716 1884 1263.1800000000 87 1884 80 80 1262.6200000000 1263.9400000000 1.3200000000 73 6844 1.0000000000 1 1 1263.1800000000 669.0125000000 80 100 669.0125000000 False False 943 292 347 90 202 696 202 584 570 1572 450 418 875 363 159 234 201 890 2393 454 482 633 1914 536 2025 301 62 267 999 752 83 340 667 872 541 274 1254 470 407 424 460 1815 2137 939 521 351 113 1869 1082 1027 220 867 122 129 558 151 280 275 330 139 264 2149 182 445 213 543 641 508 686 1538 182 1193 482 736 1329 1738 362 1252 312 143 1885 1267.1300000000 87 1885 9 7 1266.6000000000 1267.8000000000 1.2000000000 75 254 4.0000000000 1 1 1267.1300000000 97.4285714285 7 80 97.4285714285 False False 91 79 57 213 58 78 106 1886 1271.9600000000 87 1886 13 9 1271.3200000000 1272.4000000000 1.0800000000 76 260 0.8000000000 5 5 1271.7700000000 141.2363968862 9 100 96.5555555555 False False 108 61 79 65 69 205 119 61 102 1887 1275.4500000000 87 1887 42 33 1274.6100000000 1277.3400000000 2.7300000000 77 229 2.5000000000 2 2 1275.1600000000 263.8453616513 33 100 213.6666666666 False False 90 61 104 123 67 1241 99 66 67 69 861 642 58 77 159 73 77 78 105 116 63 64 66 73 77 92 70 53 991 1059 82 59 69 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 1888 1290.8600000000 87 1888 91 88 1290.3900000000 1292.7400000000 2.3500000000 83 239 1.0000000000 6 9 1290.8400000000 314.2537336241 88 100 986.8409090909 False False 909 689 338 1027 560 717 511 1197 690 929 1524 1634 1129 727 493 333 604 1301 2505 1242 941 396 1140 1365 3582 548 2386 618 234 295 498 465 2248 180 880 1839 638 935 586 3949 935 1986 279 2127 2462 1263 511 988 471 1152 2399 1971 2342 727 752 134 1081 915 1109 168 254 375 865 418 606 1767 537 524 668 587 359 467 99 579 338 1085 388 713 803 201 639 1763 723 1521 278 2834 685 212 1889 1296.2900000000 87 1889 37 36 1295.8300000000 1297.4100000000 1.5800000000 85 311 0.3928571428 5 28 1296.2800000000 500.6570263212 36 100 594.2222222222 False False 1294 99 111 136 551 1363 233 1194 441 159 227 1150 898 1143 784 143 1535 778 1034 1041 555 89 1000 969 477 393 100 970 920 222 67 364 512 222 113 105 1890 1301.9700000000 87 1890 115 88 1300.7700000000 1302.7200000000 1.9500000000 89 360 4.0000000000 1 1 1301.9700000000 754.8181818181 88 100 754.8181818181 False False 218 172 130 884 179 150 235 269 142 12075 670 832 473 203 226 104 154 811 496 194 156 114 210 322 756 7000 587 153 237 127 6365 69 664 94 127 752 183 214 108 949 128 751 138 792 826 729 83 199 186 873 829 383 469 180 284 130 476 214 763 128 81 114 95 339 315 221 159 165 85 151 83 149 133 129 5494 259 342 8845 131 227 176 427 165 664 149 620 238 103 1891 1309.9100000000 87 1891 92 87 1309.5600000000 1310.4800000000 0.9200000000 90 275 0.8750000000 15 16 1309.9300000000 108.2778378829 87 100 316.5402298850 False False 515 482 303 415 141 468 191 391 562 405 92 271 85 278 173 589 616 210 232 512 641 185 283 248 189 313 139 582 135 289 261 428 216 344 684 208 319 251 323 168 511 133 140 225 164 194 329 112 265 169 235 210 402 154 411 328 566 341 437 294 256 474 118 196 712 155 392 504 502 425 201 272 557 153 466 278 394 598 107 417 140 327 112 115 163 218 530 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 1892 1320.3200000000 87 1892 91 88 1319.9000000000 1320.7200000000 0.8200000000 95 289 1.0000000000 22 24 1320.3000000000 116.5262723473 88 100 320.5340909090 False False 228 149 198 557 288 422 413 631 476 108 510 778 320 134 273 441 534 532 603 294 433 72 498 502 467 141 611 340 238 186 66 125 299 275 500 329 129 362 160 450 164 244 71 258 746 345 114 445 187 467 784 320 374 206 376 303 483 480 555 377 188 104 211 370 435 309 343 269 180 183 124 134 231 208 104 230 351 123 256 142 325 323 131 417 102 412 273 358 1893 1333.1800000000 87 1893 8 7 1332.6200000000 1333.6400000000 1.0200000000 102 6841 1.0000000000 1 1 1333.1800000000 68.1428571428 7 60 68.1428571428 False False 64 64 50 85 86 58 70 1894 1335.5900000000 87 1894 5 5 1335.4900000000 1335.7100000000 0.2200000000 103 404 0.8923076923 25 65 1335.6200000000 728.3303775019 5 100 2056.2000000000 False False 2993 2125 1716 1204 2243 1895 1346.2500000000 87 1895 52 46 1345.5700000000 1347.0200000000 1.4500000000 110 6842 0.2857142857 4 7 1346.2000000000 183.5224052641 46 100 119.6086956521 False False 121 288 72 158 216 222 77 69 168 76 111 77 56 162 144 62 74 167 96 108 80 185 81 81 112 76 61 85 64 54 324 87 149 69 167 420 123 106 90 74 65 66 100 74 115 70 1896 1351.0000000000 87 1896 54 48 1350.1200000000 1351.7000000000 1.5800000000 111 5322 4.0000000000 1 1 1351.0000000000 186.8333333333 48 100 186.8333333333 False False 72 185 81 194 63 107 614 251 370 144 196 118 101 93 142 310 79 72 137 191 64 71 77 213 242 63 209 395 690 132 312 326 169 170 264 203 390 59 129 78 101 76 203 146 151 325 99 91 1897 1355.3300000000 87 1897 5 5 1355.0000000000 1355.8200000000 0.8200000000 114 439 0.7857142857 11 14 1355.4300000000 132.7211810850 5 100 373.2000000000 False False 584 319 283 141 539 1898 1371.4300000000 87 1898 75 57 1369.8900000000 1372.0400000000 2.1500000000 118 5308 0.6000000000 2 5 1370.2200000000 248.4048842682 57 100 99.8596491228 False False 61 57 97 73 117 270 124 136 93 85 109 56 76 80 60 124 64 99 62 124 106 55 57 90 54 114 93 106 96 96 92 61 68 130 79 278 57 59 177 69 99 105 67 99 82 71 102 155 86 158 103 83 90 76 115 71 226 1899 1375.5400000000 87 1899 91 87 1374.8600000000 1376.5500000000 1.6900000000 119 6837 0.6000000000 4 5 1375.4900000000 113.5093341258 87 100 353.3333333333 False False 289 407 195 642 203 436 199 375 523 136 293 444 256 115 359 508 416 598 751 333 648 108 622 464 517 158 325 492 226 87 380 589 365 456 380 167 421 274 563 341 376 91 635 503 392 156 381 132 453 358 406 582 395 243 348 452 447 498 296 343 178 344 114 297 456 215 444 536 249 298 208 207 855 120 372 241 241 339 182 279 221 227 349 124 355 288 453 1900 1391.1700000000 87 1900 73 72 1390.1000000000 1391.6500000000 1.5500000000 125 477 0.8400000000 19 25 1391.2200000000 132.8271134805 72 100 283.7083333333 False False 230 356 157 209 117 180 255 316 258 200 131 514 97 571 244 177 343 746 270 337 213 216 62 244 574 139 300 228 772 162 214 351 371 232 584 132 247 184 378 170 345 229 133 253 205 177 548 176 181 761 151 152 187 495 100 394 156 175 403 298 229 397 319 324 396 614 164 239 210 190 222 123 1901 1395.5600000000 87 1901 6 5 1395.1000000000 1395.7700000000 0.6700000000 127 6839 1.0000000000 1 1 1395.5600000000 119.6000000000 5 100 119.6000000000 False False 119 196 62 53 168 1902 1406.4000000000 87 1902 18 16 1405.9000000000 1406.7000000000 0.8000000000 130 454 3.0000000000 1 1 1406.4000000000 99.2500000000 16 83 99.2500000000 False False 66 75 68 254 190 90 70 78 79 56 184 82 69 70 70 87 1903 1409.0200000000 87 1903 18 17 1408.8300000000 1409.4700000000 0.6400000000 131 6840 1.0000000000 1 1 1409.0200000000 89.8235294117 17 100 89.8235294117 False False 125 77 133 65 97 70 69 91 98 110 103 78 62 107 76 90 76 1904 1411.8800000000 87 1904 72 72 1411.5400000000 1412.2300000000 0.6900000000 132 529 19.0000000000 1 1 1411.8800000000 363.0138888888 72 100 363.0138888888 False False 293 625 218 300 114 236 340 358 460 168 210 604 196 539 259 226 268 809 457 463 241 360 383 695 163 347 309 966 319 295 464 568 451 597 194 291 287 539 335 376 285 100 143 378 282 311 728 162 257 727 306 157 237 561 160 394 171 237 517 441 255 394 442 400 411 691 286 293 373 261 277 177 1905 1418.7400000000 87 1905 94 94 1417.6500000000 1419.1300000000 1.4800000000 135 6253 0.7500000000 4 4 1418.7700000000 100.0000000000 94 100 263.2234042553 False False 213 188 393 278 248 203 330 231 204 445 363 541 316 271 244 152 276 374 423 206 204 212 203 294 305 344 385 406 137 247 284 335 171 230 166 129 283 164 232 131 345 234 308 243 236 441 316 344 200 224 301 286 338 317 338 427 182 222 182 315 299 154 324 188 206 202 119 311 293 301 246 308 333 203 145 137 243 206 173 146 332 159 325 425 177 229 136 296 172 331 201 384 303 176 1906 1422.2100000000 87 1906 93 83 1421.6800000000 1423.2800000000 1.6000000000 136 6834 0.5000000000 1 4 1422.2400000000 618.0448372885 83 100 252.9036144578 False False 250 251 211 125 101 381 317 383 813 145 72 101 152 160 175 190 73 143 414 355 106 356 248 339 448 191 298 133 378 228 491 123 393 415 270 325 349 539 332 253 131 426 173 173 121 216 104 109 300 149 137 406 258 162 139 388 173 116 156 190 444 119 353 134 282 268 352 236 162 97 305 336 400 633 443 287 129 254 154 123 134 127 165 1907 1428.5500000000 87 1907 107 94 1428.0400000000 1429.1300000000 1.0900000000 138 6251 3.0000000000 1 1 1428.5500000000 158.1595744680 94 100 158.1595744680 False False 121 136 98 190 138 312 184 178 182 245 174 287 184 169 153 111 149 179 246 131 106 125 152 197 208 196 154 219 113 145 162 117 112 187 91 117 182 74 156 97 233 179 164 125 211 243 199 185 136 152 160 163 191 220 201 241 117 167 126 175 161 85 160 136 111 132 90 179 164 172 160 154 182 108 79 105 142 117 78 83 171 132 164 212 136 152 114 213 98 188 124 203 170 127 1908 1442.2300000000 87 1908 12 10 1441.6600000000 1442.7600000000 1.1000000000 143 6835 1.0000000000 1 1 1442.2300000000 63.0000000000 10 33 63.0000000000 False False 73 72 68 53 57 55 60 63 59 70 1909 1445.7400000000 87 1909 5 5 1445.3200000000 1445.8300000000 0.5100000000 144 500 29.0000000000 1 1 1445.7400000000 815.0000000000 5 100 815.0000000000 False False 414 227 123 2946 365 1910 1452.4200000000 87 1910 68 66 1452.0400000000 1452.9300000000 0.8900000000 147 6836 1.0000000000 1 1 1452.4200000000 90.8939393939 66 100 90.8939393939 False False 75 63 114 81 91 98 116 70 104 118 90 93 72 99 94 127 76 73 87 89 129 102 60 103 61 55 116 128 160 91 72 93 114 155 93 61 81 91 95 132 100 142 53 69 82 74 79 66 63 67 81 107 96 56 88 87 74 95 100 78 83 54 104 81 115 83 1911 1455.6000000000 87 1911 94 94 1455.2500000000 1456.0700000000 0.8200000000 149 6238 1.0000000000 11 11 1455.5800000000 100.0000000000 94 100 493.1808510638 False False 406 330 372 695 485 465 597 534 470 784 649 957 592 372 512 369 399 680 729 400 313 371 484 584 655 549 592 797 346 481 378 461 336 544 269 333 662 296 509 266 825 434 583 380 652 997 699 472 373 434 511 444 672 677 621 834 381 474 318 454 616 311 664 271 321 321 237 465 581 588 461 616 509 418 281 308 362 327 209 300 633 323 600 796 371 504 280 563 284 639 401 629 610 302 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 1912 1462.6700000000 87 1912 90 87 1461.5000000000 1464.1100000000 2.6100000000 150 549 0.8225806451 34 62 1462.7000000000 9803.5611962150 87 100 2265.0000000000 False False 360 1083 13909 4606 4452 15935 137 924 15101 267 1159 3000 145 542 7212 156 3043 3800 218 438 2151 402 862 1335 7563 205 1335 1813 77 4285 166 487 4224 65 2979 3089 251 452 1149 6791 1267 3069 286 3843 1499 890 368 701 3665 2552 1773 222 165 1536 416 88 3153 2451 3604 327 6706 252 1338 82 5545 576 5455 11200 1344 842 421 390 804 302 440 122 232 599 89 1197 207 324 851 298 226 9078 92 1913 1466.3600000000 87 1913 22 22 1465.7300000000 1466.6100000000 0.8800000000 151 534 0.4166666666 11 12 1466.1600000000 171.8438065368 22 100 106.5909090909 False False 100 56 67 70 79 64 63 82 192 100 88 59 59 74 109 132 107 80 510 94 98 62 1914 1477.3100000000 87 1914 88 88 1476.7000000000 1478.4300000000 1.7300000000 156 736 0.8803418803 36 117 1477.3100000000 1912.9913491434 88 100 4858.6704545454 False False 11537 6200 6015 2876 1197 12606 243 6159 9248 2021 3868 1422 864 14801 1210 5606 5363 1403 3064 14441 6081 10855 4131 3818 2037 1231 4079 5951 321 5108 1227 6582 3360 2909 8122 3859 9448 5876 4342 2452 5822 1534 6629 2699 4579 2046 11032 4714 776 1503 7056 3429 2858 5636 3368 3330 1904 5930 2213 4084 4149 5072 5761 269 1219 15266 1805 8788 5036 7973 7727 8729 2153 9058 1281 11082 347 2018 13142 176 6625 2524 9192 3359 5150 1764 1257 3566 1915 1482.9000000000 87 1915 5 5 1482.5700000000 1482.9700000000 0.4000000000 158 794 17.0000000000 1 1 1482.9000000000 410.0000000000 5 100 410.0000000000 False False 463 398 245 394 550 1916 1490.5800000000 87 1916 6 6 1490.1700000000 1491.1200000000 0.9500000000 160 6824 0.3000000000 9 10 1490.6000000000 100.0000000000 6 83 76.6666666666 False False 63 76 77 68 117 59 1917 1499.9100000000 87 1917 96 87 1499.4800000000 1500.9200000000 1.4400000000 162 6822 1.0000000000 1 1 1499.9100000000 165.4367816091 87 100 165.4367816091 False False 170 180 188 131 98 269 194 235 334 179 105 245 293 138 186 238 181 136 271 190 128 150 185 90 103 170 56 134 122 226 140 159 154 184 158 99 175 210 148 159 213 182 92 108 173 157 165 53 142 158 193 122 143 57 167 230 139 181 131 196 207 80 111 220 346 182 95 189 149 149 164 207 100 173 184 166 176 233 274 136 174 82 140 144 95 162 142 1918 1502.2800000000 87 1918 16 16 1501.9700000000 1502.7300000000 0.7600000000 162 6833 1.0000000000 1 1 1502.2800000000 325.1250000000 16 100 325.1250000000 False False 452 501 116 383 242 111 267 148 161 389 201 330 956 128 503 314 1919 1505.1900000000 87 1919 6 5 1504.7000000000 1506.0200000000 1.3200000000 163 6832 1.0000000000 1 1 1505.1900000000 133.0000000000 5 100 133.0000000000 False False 153 114 107 74 217 1920 1509.5400000000 87 1920 19 19 1509.0500000000 1509.9400000000 0.8900000000 165 632 1.1428571428 2 7 1509.4100000000 182.4364935751 19 100 158.4210526315 False False 109 183 75 135 58 278 119 170 66 189 227 209 106 156 205 239 140 207 139 1921 1513.7800000000 87 1921 5 5 1513.4400000000 1514.0000000000 0.5600000000 166 660 0.7551020408 29 49 1513.8300000000 241.8974992217 5 100 658.4000000000 False False 1252 1120 323 256 341 1922 1519.2900000000 87 1922 12 12 1518.6300000000 1520.2500000000 1.6200000000 169 6950 1.0000000000 1 2 1518.9200000000 7990.7633051391 12 83 8471.2500000000 False False 3881 4789 10199 5419 11848 16051 14709 3268 9546 3608 13358 4979 1923 1523.8400000000 87 1923 108 84 1521.0600000000 1524.9100000000 3.8500000000 170 689 0.3333333333 1 6 1522.6800000000 779.9018131522 84 100 1103.6190476190 False False 640 390 694 173 639 792 486 132 424 21559 430 167 1364 197 528 300 167 145 235 264 1029 362 1014 10790 803 266 263 386 7789 515 806 418 302 1338 198 608 224 138 376 216 128 1385 448 487 861 230 110 335 119 162 354 108 160 163 373 129 548 153 249 302 189 1187 788 296 348 199 508 150 102 610 6065 257 231 11654 768 146 206 1128 347 1713 93 62 742 544 1924 1528.5500000000 87 1924 87 85 1528.1000000000 1529.7300000000 1.6300000000 171 884 9.0000000000 1 1 1528.5500000000 1264.3647058823 85 100 1264.3647058823 False False 1363 1534 604 1376 501 1972 443 1574 1624 1470 1349 713 1172 682 863 1640 945 1600 2409 2497 668 1231 1379 1927 98 2525 1433 198 421 758 2208 495 1893 1552 1037 1296 1405 3940 2496 1172 757 1884 3114 1562 865 1005 548 1270 3146 1302 1298 1739 977 711 1318 2912 1509 635 383 675 1814 303 918 2294 771 1141 1338 1173 662 1332 413 1019 1556 183 64 1755 176 1897 1052 1058 1055 672 1298 773 681 1925 1535.7400000000 87 1925 100 58 1531.3800000000 1541.4000000000 10.0200000000 172 6949 1.0000000000 1 1 1535.7400000000 147.0000000000 58 100 147.0000000000 False False 61 139 59 154 413 67 65 63 108 194 448 86 94 68 111 184 90 50 364 78 221 63 86 73 123 139 281 299 60 133 66 69 99 137 71 450 61 363 123 133 96 72 147 180 330 147 179 209 68 65 80 239 113 67 170 70 119 229 1926 1545.1800000000 87 1926 92 82 1544.6300000000 1545.9300000000 1.3000000000 179 910 3.0000000000 1 1 1545.1800000000 263.8658536585 82 100 263.8658536585 False False 325 356 136 212 92 203 282 389 965 123 135 113 122 65 257 294 192 334 397 352 200 222 258 785 139 274 146 520 294 320 184 234 218 220 192 201 370 290 172 97 287 180 104 138 245 170 177 241 264 224 122 160 183 301 216 201 207 132 323 139 667 78 330 389 282 292 211 84 662 693 396 72 1041 475 101 153 254 114 106 254 91 198 1927 1554.1800000000 87 1927 93 87 1553.3900000000 1554.8200000000 1.4300000000 184 831 3.0000000000 1 1 1554.1800000000 266.1724137931 87 100 266.1724137931 False False 222 243 146 478 173 123 249 227 294 340 472 167 303 129 78 268 643 397 289 297 208 374 206 289 274 329 304 157 265 167 122 474 89 300 234 295 176 122 478 298 281 249 679 233 159 309 363 183 274 558 321 355 174 305 134 308 151 431 127 260 244 374 88 197 246 207 226 356 237 287 495 107 291 227 192 148 250 296 97 85 333 269 515 162 419 83 173 1928 1562.9500000000 87 1928 30 24 1562.2000000000 1563.6900000000 1.4900000000 187 6715 2.0000000000 1 1 1562.9500000000 94.6666666666 24 100 94.6666666666 False False 63 54 68 127 94 170 68 104 63 83 85 65 81 68 60 104 70 167 59 83 217 96 70 153 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 1929 1568.0300000000 87 1929 31 26 1567.6400000000 1568.6400000000 1.0000000000 189 836 0.1351351351 24 37 1568.1200000000 229.4501394442 26 100 121.5384615384 False False 112 140 80 105 229 157 67 78 67 148 107 128 65 136 176 142 64 213 76 126 177 98 81 115 75 198 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 1930 1571.6100000000 87 1930 91 88 1570.4500000000 1573.1800000000 2.7300000000 191 1052 0.9019607843 27 51 1571.5100000000 418.2179294630 88 100 1068.7613636363 False False 559 685 1569 787 1585 2083 500 1663 3053 2768 1097 875 1718 444 1502 131 320 739 3533 1360 680 427 1687 1556 1222 1376 1642 505 351 910 1535 424 1256 139 441 1344 545 584 424 1798 624 1140 223 1004 1703 1121 270 1260 1817 605 1710 2954 2294 601 665 181 636 684 895 207 857 241 495 736 1659 1742 1072 1761 505 459 442 281 123 725 1220 1312 608 2543 790 398 581 2390 809 746 235 2804 1997 109 1931 1583.5600000000 87 1931 30 29 1583.0300000000 1583.9400000000 0.9100000000 197 1051 5.0000000000 1 1 1583.5600000000 239.6206896551 29 100 239.6206896551 False False 251 230 252 130 121 439 71 122 307 357 160 158 58 442 243 306 514 323 228 300 268 360 254 269 57 197 214 237 81 1932 1593.9700000000 87 1932 7 6 1593.3800000000 1594.6600000000 1.2800000000 204 6952 1.0000000000 1 1 1593.9700000000 71.5000000000 6 50 71.5000000000 False False 85 58 62 57 82 85 1933 1595.9000000000 87 1933 5 5 1595.6600000000 1596.3900000000 0.7300000000 204 6951 1.0000000000 1 1 1595.9000000000 279.4000000000 5 100 279.4000000000 False False 919 56 96 147 179 1934 1601.6900000000 87 1934 95 77 1599.7100000000 1603.6500000000 3.9400000000 206 971 3.0000000000 1 1 1601.6900000000 590.2077922077 77 100 590.2077922077 False False 280 138 75 109 71 240 144 471 58 277 1732 74 1783 651 105 57 2283 255 195 262 300 856 2049 180 2744 74 87 159 704 189 1148 120 536 183 3160 200 557 148 1073 2852 1793 302 153 85 2738 1480 2946 229 272 138 112 236 154 76 206 233 93 863 121 155 182 58 216 102 159 283 343 482 165 223 897 129 1378 89 1470 135 171 1935 1608.4500000000 87 1935 5 5 1608.2800000000 1608.6600000000 0.3800000000 208 917 1.8000000000 2 5 1608.2800000000 165.9787081104 5 100 243.8000000000 False False 311 457 171 125 155 1936 1613.2500000000 87 1936 71 64 1611.7300000000 1614.0700000000 2.3400000000 210 983 0.8000000000 2 5 1613.3800000000 370.4250253449 64 100 372.5937500000 False False 582 124 176 105 59 124 81 584 692 205 295 119 1099 835 140 306 88 810 636 170 75 454 74 289 801 379 212 86 691 776 82 817 694 858 116 79 101 78 865 925 972 175 169 130 110 276 89 143 61 1001 92 51 116 827 90 108 109 858 496 886 83 1090 127 105 1937 1619.2600000000 87 1937 23 17 1618.8900000000 1620.5100000000 1.6200000000 215 6944 1.0000000000 1 1 1619.2600000000 92.4117647058 17 83 92.4117647058 False False 60 97 130 98 131 54 74 68 136 88 148 123 67 96 57 50 94 1938 1629.0600000000 87 1938 51 51 1628.5100000000 1630.0800000000 1.5700000000 220 1259 0.8400000000 48 125 1629.1000000000 2774.8420982814 51 100 2786.9215686274 False False 4263 94 876 804 87 5753 6288 3402 777 8138 7272 2496 163 625 7704 376 73 207 716 3179 290 1505 9416 4760 2012 355 9090 6192 6207 148 759 705 88 672 9330 61 552 135 2300 443 483 6798 420 211 429 5891 3729 3407 1619 9659 1174 1939 1641.4400000000 87 1939 11 7 1641.1600000000 1642.2400000000 1.0800000000 227 6943 1.0000000000 1 1 1641.4400000000 110.0000000000 7 80 110.0000000000 False False 189 67 136 74 70 90 144 1940 1645.4600000000 87 1940 73 65 1644.8400000000 1646.0900000000 1.2500000000 228 1349 0.1754385964 14 57 1645.4500000000 837.4722819702 65 100 280.4461538461 False False 123 130 639 75 1754 249 274 752 115 89 136 345 379 88 100 119 96 61 432 385 222 140 506 225 202 441 119 78 96 290 67 302 94 635 188 264 88 78 987 262 296 237 199 134 943 72 1112 99 59 103 91 155 76 69 108 363 122 1080 108 318 147 154 96 318 145 1941 1654.6400000000 87 1941 8 8 1654.2100000000 1655.0000000000 0.7900000000 232 6942 1.0000000000 1 2 1654.5600000000 104.6183670919 8 33 69.1250000000 False False 96 69 66 80 55 69 56 62 1942 1663.6800000000 87 1942 5 5 1663.5900000000 1663.9000000000 0.3100000000 236 1145 0.7777777777 22 63 1663.6800000000 1776.6643559413 5 100 2871.8000000000 False False 3718 2294 1711 2675 3961 1943 1666.9000000000 87 1943 68 64 1665.9700000000 1669.3700000000 3.4000000000 236 1161 1.3333333333 1 15 1667.8200000000 4227.6910710913 64 100 1320.0156250000 False False 323 259 77 65 79 106 385 4635 6528 464 342 2594 81 125 466 620 779 4605 6318 118 150 1234 391 2895 108 712 329 3309 2842 216 2535 6778 6482 363 181 147 57 6020 1857 5500 342 632 67 54 96 181 126 417 449 142 250 156 65 107 617 255 229 278 1646 136 4203 216 2570 172 1944 1679.6400000000 87 1944 20 15 1678.7000000000 1680.6400000000 1.9400000000 241 6947 1.0000000000 1 2 1679.2000000000 100.0000000000 15 100 85.0666666666 False False 51 96 68 66 194 111 57 58 57 67 74 69 78 170 60 1945 1683.2300000000 87 1945 20 18 1682.2200000000 1683.8400000000 1.6200000000 242 6948 1.0000000000 1 1 1683.2300000000 76.4444444444 18 67 76.4444444444 False False 57 52 85 59 77 73 61 114 77 99 56 63 91 67 81 101 84 79 1946 1700.6300000000 87 1946 36 35 1700.0400000000 1701.1300000000 1.0900000000 248 1547 1.6666666666 2 3 1700.5900000000 120.8221168379 35 100 151.5714285714 False False 56 128 580 151 68 90 66 64 55 545 82 68 366 63 56 92 113 114 87 53 65 65 66 172 72 89 57 429 159 682 163 75 145 66 103 1947 1706.6900000000 87 1947 16 16 1706.1600000000 1706.9000000000 0.7400000000 250 6946 1.0000000000 1 1 1706.6900000000 360.5625000000 16 100 360.5625000000 False False 342 69 86 65 957 1400 66 100 56 77 148 62 205 60 1969 107 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 1948 1709.8600000000 87 1948 89 89 1709.3300000000 1710.7200000000 1.3900000000 251 1469 0.9791666666 33 48 1709.8600000000 261.5368542809 89 100 688.9662921348 False True 526 801 729 705 585 915 1032 999 1154 95 900 1165 931 580 526 276 455 914 1318 1196 836 440 920 903 1004 148 1235 663 670 336 544 850 512 618 858 457 522 594 1362 555 774 253 609 1303 845 81 362 808 634 66 774 1225 987 703 717 626 357 670 802 906 413 443 262 528 93 790 776 1376 284 788 673 522 496 374 202 761 94 1077 847 961 585 688 906 677 573 258 1354 709 477 1949 1713.6400000000 87 1949 5 5 1713.2100000000 1713.7800000000 0.5700000000 252 1521 21.0000000000 1 1 1713.6400000000 390.0000000000 5 100 390.0000000000 False False 454 322 283 364 527 1950 1722.6800000000 87 1950 53 47 1722.2100000000 1723.5600000000 1.3500000000 256 1462 29.0000000000 1 1 1722.6800000000 1270.9574468085 47 100 1270.9574468085 False False 61 144 64 52 19095 161 84 101 66 212 59 87 203 8836 111 7119 137 96 72 75 201 80 100 326 94 82 74 139 218 309 59 93 62 83 84 82 78 121 67 5533 87 14231 99 153 234 116 95 1951 1726.7800000000 87 1951 29 25 1726.1300000000 1727.8800000000 1.7500000000 257 6945 1.0000000000 1 1 1726.7800000000 91.4800000000 25 83 91.4800000000 False False 106 63 77 131 75 87 78 85 89 78 72 109 88 133 90 119 111 78 108 79 80 79 125 69 78 1952 1733.1300000000 87 1952 33 29 1732.6800000000 1733.6300000000 0.9500000000 259 1805 0.7317073170 8 41 1733.3600000000 1881.2262102050 29 100 855.6206896551 False False 124 5563 65 101 147 144 3577 149 4011 100 58 105 117 134 93 77 115 78 122 120 120 57 180 3111 128 5923 88 108 98 1953 1738.4400000000 87 1953 30 25 1737.7200000000 1739.6000000000 1.8800000000 260 6940 1.0000000000 2 2 1738.4400000000 100.0000000000 25 100 84.2000000000 False False 89 72 83 102 74 68 106 88 72 91 65 96 70 105 77 101 76 91 71 68 93 83 84 64 116 1954 1743.2200000000 87 1954 7 5 1742.8600000000 1743.5200000000 0.6600000000 262 6941 1.0000000000 1 1 1743.2200000000 240.6000000000 5 100 240.6000000000 False False 371 351 140 78 263 1955 1747.8200000000 87 1955 86 80 1747.2600000000 1748.3400000000 1.0800000000 265 1800 3.0000000000 2 2 1747.7500000000 100.0000000000 80 100 222.0125000000 False False 209 197 64 62 156 159 334 278 160 93 184 386 130 294 258 148 163 520 187 151 221 277 469 366 101 184 66 70 377 134 206 271 115 241 209 417 231 293 705 201 154 107 156 268 154 404 487 679 202 224 208 111 102 178 168 105 57 285 194 351 226 154 167 217 97 149 50 168 108 118 290 138 186 112 273 132 124 562 340 269 1956 1749.5000000000 87 1956 5 5 1749.3000000000 1749.7200000000 0.4200000000 265 1734 0.2592592592 2 27 1747.8300000000 407.5043062690 5 100 714.0000000000 False False 946 736 455 486 947 1957 1755.0100000000 87 1957 99 82 1754.2900000000 1757.6400000000 3.3500000000 269 6938 1.0000000000 1 1 1755.0100000000 138.9390243902 82 100 138.9390243902 False False 231 145 72 99 174 351 90 187 93 93 105 128 129 323 95 75 106 178 92 80 102 67 85 97 63 220 118 66 101 87 134 92 166 134 116 91 239 87 70 236 125 81 127 112 125 71 85 97 134 334 142 84 174 57 67 162 151 109 270 315 117 171 169 142 140 154 66 102 155 116 145 375 149 246 66 117 112 165 72 146 137 292 1958 1767.2400000000 87 1958 22 16 1765.6200000000 1767.8500000000 2.2300000000 272 6939 1.0000000000 2 2 1767.4200000000 106.3497299387 16 100 89.3125000000 False False 55 81 64 120 91 77 71 85 58 204 132 86 109 60 76 60 1959 1776.7400000000 87 1959 31 23 1775.0000000000 1777.8600000000 2.8600000000 276 1620 0.4166666666 6 12 1776.3400000000 381.4651886906 23 100 282.9130434782 False False 57 1480 78 87 95 640 666 80 88 52 113 64 58 85 76 55 1049 83 1343 71 80 53 54 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 1960 1785.2100000000 87 1960 5 5 1784.9300000000 1785.3400000000 0.4100000000 278 1664 0.2777777777 30 36 1785.2200000000 122.8959713437 5 50 106.0000000000 False False 169 150 71 73 67 1961 1790.5600000000 87 1961 60 49 1789.8400000000 1792.0100000000 2.1700000000 280 2270 38.0000000000 1 1 1790.5600000000 1119.0612244898 49 100 1119.0612244898 False False 91 187 96 255 94 250 13378 72 154 144 57 64 103 66 8511 148 105 96 7890 109 99 73 68 146 109 90 135 77 60 51 113 140 73 68 89 197 78 147 66 108 311 102 78 7698 12381 95 83 161 68 1962 1793.3500000000 87 1962 7 7 1792.9000000000 1793.5900000000 0.6900000000 280 2195 0.4500000000 13 20 1793.3000000000 152.5942971449 7 67 193.0000000000 False False 264 183 70 294 200 83 257 1963 1799.8000000000 87 1963 66 63 1799.2400000000 1800.4700000000 1.2300000000 283 2170 2.0000000000 1 1 1799.8000000000 117.9047619047 63 100 117.9047619047 False False 61 54 119 83 73 132 318 107 88 79 66 67 63 277 76 175 117 90 157 94 163 59 76 116 154 100 81 80 532 286 146 68 79 65 112 67 154 119 197 80 64 134 68 67 69 57 92 86 108 81 70 120 69 113 128 278 97 65 124 58 230 162 58 1964 1804.7000000000 87 1964 88 88 1803.0100000000 1806.3000000000 3.2900000000 284 2051 0.8278688524 51 122 1804.6200000000 1610.9218481092 88 100 5120.7613636363 False False 9356 9619 4036 9822 1978 7807 995 3378 6358 1443 1830 7674 1015 5471 1469 6254 11501 9455 1581 11467 10566 5122 4662 2094 3566 1113 1523 8460 1411 4333 1045 8086 4319 4755 11030 4653 7029 3006 8293 3830 10591 2137 3163 4216 2710 1350 4875 3420 1745 8739 3301 1267 1612 10683 2985 5037 9820 10665 8673 4821 2324 4069 9535 891 1915 12633 1667 7723 9692 7261 5840 4306 2918 8621 723 10274 1660 1999 11000 558 9733 1336 7989 1533 3099 1077 1471 5565 1965 1813.8100000000 87 1965 127 88 1812.2000000000 1817.9300000000 5.7300000000 287 1906 2.5000000000 5 6 1814.7000000000 223.7535716213 88 100 6227.0454545454 False False 5504 3937 3709 9133 10470 6954 9379 6842 7590 360 6803 8948 6816 6215 10036 645 9244 8951 8318 9628 10636 4848 6791 6834 6704 434 6672 8630 10454 2754 252 4942 6544 401 11347 8528 3278 6242 3831 7021 4836 6407 2774 6615 8642 6842 5443 6701 10678 10571 6883 6855 6735 5197 8402 455 10898 10665 8093 541 1755 2350 4967 11704 8978 9146 10098 4532 3916 5997 3875 4227 222 4774 92 5854 11531 498 6415 10880 9378 6559 5846 6803 3094 6887 6330 414 1966 1835.5800000000 87 1966 5 5 1835.5200000000 1835.6800000000 0.1600000000 294 1829 0.7282608695 20 92 1835.6200000000 872.6064395175 5 100 1704.8000000000 False False 3297 1385 1127 466 2249 1967 1840.1400000000 87 1967 92 85 1839.0100000000 1841.0800000000 2.0700000000 296 2590 0.6976744186 31 43 1840.8200000000 718.8672546314 85 100 444.2588235294 False False 140 216 255 311 187 273 469 430 300 6560 157 414 389 238 116 165 265 301 424 315 307 137 273 260 456 2086 460 324 262 132 1899 119 435 179 393 661 155 187 224 1037 125 477 77 274 236 168 364 198 183 612 468 301 265 156 192 287 352 760 169 62 78 159 270 307 436 91 264 89 213 67 113 684 219 260 4096 304 142 389 556 141 66 67 760 230 124 1968 1848.2400000000 87 1968 5 5 1847.5500000000 1848.4600000000 0.9100000000 301 2500 0.7187500000 11 32 1848.2400000000 1109.9585138822 5 100 1932.0000000000 False False 3911 963 1119 675 2992 1969 1851.0100000000 87 1969 87 87 1850.4700000000 1851.9400000000 1.4700000000 301 2495 0.4640000000 28 125 1851.0500000000 12295.6104908491 87 100 1962.0000000000 False False 2760 595 330 250 330 992 237 1071 441 447 82 3243 492 454 336 126 100 8982 5331 133 418 1292 653 4337 1766 2978 118 114 590 924 250 14397 249 155 12654 2066 696 328 15042 347 10028 177 11628 941 456 351 1061 253 67 2544 10116 5802 505 630 402 128 176 467 343 265 165 471 248 412 7995 182 647 381 520 439 286 159 732 1547 3429 258 774 733 119 92 6724 2465 235 287 8246 472 230 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 1970 1856.4500000000 87 1970 20 18 1855.4900000000 1856.9200000000 1.4300000000 303 2480 0.0967741935 30 31 1856.5500000000 103.1748756633 18 83 87.2777777777 False False 100 119 73 108 79 65 72 121 111 95 126 67 64 66 84 60 66 95 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 1971 1860.4200000000 87 1971 84 83 1859.8600000000 1861.0300000000 1.1700000000 304 2385 0.4844720496 19 161 1860.5200000000 8242.1425442097 83 100 1704.1566265060 False False 2314 404 154 204 295 750 179 754 243 2250 332 76 2667 404 415 245 7631 4031 66 299 1167 572 3778 1738 2307 104 522 1135 92 11687 190 66 10161 1795 689 247 11480 214 8016 142 9936 787 390 262 791 208 1968 7822 5227 335 555 364 95 280 296 205 114 357 227 330 6168 205 479 229 337 283 219 122 502 1477 2647 233 2600 436 73 69 5532 1968 258 173 6508 363 200 1972 1866.2300000000 87 1972 29 25 1865.7600000000 1867.4500000000 1.6900000000 305 2319 10.3333333333 3 9 1866.2300000000 1131.5301218994 25 100 2290.3600000000 False False 64 109 67 65 13222 57 68 59 11339 53 6601 83 106 90 59 98 52 58 102 74 9254 15376 65 69 69 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 1973 1872.2300000000 87 1973 5 5 1872.0000000000 1872.3400000000 0.3400000000 307 2280 0.6451612903 7 62 1872.0900000000 653.7941895224 5 100 1287.4000000000 False False 1529 1083 805 1250 1770 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 1974 1876.8000000000 87 1974 91 83 1874.2800000000 1877.5100000000 3.2300000000 308 3174 0.7454545454 32 55 1876.8000000000 7552.7703550066 83 100 1312.3012048192 False False 1073 306 266 140 260 627 479 738 361 3902 373 56 1802 179 250 201 95 4311 2709 71 188 448 641 2144 2531 1660 78 260 259 1736 221 8457 375 76 7696 889 302 164 8920 146 6196 5226 595 378 143 840 192 1307 5063 2061 197 388 422 84 369 323 111 59 144 519 285 5193 114 466 217 214 256 80 112 671 2692 2004 444 4264 372 224 4120 1377 396 137 4540 350 386 1975 1881.7800000000 87 1975 77 72 1881.2800000000 1882.2300000000 0.9500000000 311 3064 0.4814814814 19 81 1881.8200000000 4354.4293269321 72 100 898.5555555555 False False 2552 130 164 110 207 61 674 360 575 206 2331 276 94 164 148 5186 4007 148 183 870 625 1538 797 116 112 224 305 343 200 2022 571 177 918 120 146 120 264 943 645 188 483 112 74 862 4775 5049 215 389 176 175 150 164 141 161 400 4825 161 216 172 440 162 185 392 3192 500 224 3641 2213 520 149 5263 295 1976 1883.8700000000 87 1976 13 10 1883.1100000000 1884.6600000000 1.5500000000 311 3100 4.5000000000 3 4 1884.0600000000 102.5879553908 10 100 266.2000000000 False False 513 146 407 88 221 217 65 399 533 73 1977 1893.5800000000 87 1977 39 38 1892.9900000000 1894.2400000000 1.2500000000 313 3296 0.5652173913 8 23 1893.5800000000 278.1329295812 38 100 186.6052631578 False False 514 155 163 63 63 214 245 175 136 206 120 64 320 60 126 280 122 188 147 982 68 219 830 91 98 105 81 207 74 65 60 91 116 153 200 161 53 76 1978 1899.8900000000 87 1978 127 94 1896.6800000000 1900.5200000000 3.8400000000 314 3373 2.0000000000 1 3 1897.2900000000 571.4329338314 94 100 267.2872340425 False False 216 172 154 231 169 358 335 258 357 410 195 394 153 311 164 283 356 253 425 274 291 190 276 179 235 184 265 166 206 149 316 279 160 890 125 282 772 155 229 139 907 350 684 235 427 305 180 103 227 191 220 78 196 260 455 306 262 213 194 118 225 287 199 216 141 272 255 149 146 316 556 230 163 237 154 196 190 280 150 189 282 225 229 418 327 212 274 407 128 194 159 407 267 178 1979 1906.0400000000 87 1979 75 61 1904.4500000000 1909.4600000000 5.0100000000 315 3385 1.7500000000 6 8 1909.2200000000 636.3788262807 61 100 164.8032786885 False False 145 321 114 91 97 923 69 66 106 111 123 154 74 93 111 129 99 116 1347 106 55 79 526 107 214 120 60 111 81 238 133 79 173 62 86 82 62 98 131 100 259 105 169 79 102 57 149 111 97 105 87 272 69 582 64 144 145 132 70 164 99 1980 1911.3300000000 87 1980 9 9 1910.9200000000 1911.8400000000 0.9200000000 315 6936 1.0000000000 1 1 1911.3300000000 217.1111111111 9 100 217.1111111111 False False 459 134 387 108 89 339 200 170 68 1981 1914.8000000000 87 1981 7 7 1914.2300000000 1914.9600000000 0.7300000000 316 6937 1.0000000000 1 1 1914.8000000000 69.0000000000 7 50 69.0000000000 False False 59 91 60 66 90 58 59 1982 1917.3700000000 87 1982 13 12 1916.3700000000 1918.0800000000 1.7100000000 316 2722 0.7500000000 2 4 1917.0200000000 345.8113056337 12 100 310.6666666666 False False 112 657 364 82 445 310 229 158 298 137 322 614 1983 1920.8600000000 87 1983 30 26 1920.3700000000 1921.6800000000 1.3100000000 316 2677 0.3111111111 3 45 1920.8000000000 319.2333355357 26 100 165.6538461538 False False 253 98 62 90 114 176 78 125 70 79 211 121 143 91 146 133 699 69 198 761 63 87 117 77 132 114 1984 1927.8600000000 87 1984 14 14 1927.2800000000 1928.7700000000 1.4900000000 322 2779 0.6500000000 3 20 1927.7900000000 182.9875363318 14 67 145.6428571428 False False 203 106 74 84 66 115 109 64 85 443 105 437 89 59 1985 1932.6800000000 87 1985 76 73 1932.1800000000 1933.6200000000 1.4400000000 323 2969 0.2000000000 1 20 1932.6400000000 628.9394955327 73 100 241.0410958904 False False 362 159 189 75 162 736 262 271 264 115 245 237 264 523 271 107 208 332 260 73 195 196 287 310 158 124 213 249 75 520 377 189 302 214 534 295 277 404 90 312 153 353 333 453 275 421 129 95 204 259 199 57 61 383 151 169 332 242 209 150 213 81 70 140 120 168 91 379 364 202 364 226 114 1986 1937.2500000000 87 1986 11 10 1936.7900000000 1937.8800000000 1.0900000000 326 2951 4.0000000000 1 1 1937.2500000000 267.8000000000 10 67 267.8000000000 False False 517 318 501 89 262 111 206 362 62 250 1987 1940.2100000000 87 1987 87 87 1939.6400000000 1940.8700000000 1.2300000000 326 2863 9.0000000000 3 3 1940.2100000000 100.0000000000 87 100 1729.3448275862 False False 593 489 492 2551 1336 1156 1668 2732 839 690 2449 2256 1575 860 1797 237 543 2954 4207 1121 716 822 2998 2411 4492 718 5034 514 759 528 165 506 5663 128 1013 4594 399 2333 475 8155 378 4021 440 4955 4758 2785 984 3362 1813 1597 5684 3279 3580 380 2380 106 1616 437 4261 229 143 160 490 960 2215 988 1855 584 506 1480 495 584 1221 175 716 1654 680 1264 695 682 2552 730 2207 559 4238 2494 113 1988 1946.4000000000 87 1988 47 42 1944.1700000000 1947.1000000000 2.9300000000 327 3007 0.4166666666 4 12 1946.2300000000 441.6884334940 42 100 213.8571428571 False False 76 368 71 88 78 597 362 727 93 73 105 401 127 213 64 117 454 113 108 329 64 55 444 259 58 63 559 54 85 314 177 200 127 97 107 150 105 395 677 132 240 56 1989 1950.2800000000 87 1989 6 6 1949.7200000000 1950.6000000000 0.8800000000 328 6933 0.6666666666 3 3 1950.2800000000 100.0000000000 6 33 90.8333333333 False False 75 113 76 81 144 56 1990 1954.1800000000 87 1990 6 5 1954.0900000000 1954.5900000000 0.5000000000 330 3698 22.0000000000 1 1 1954.1800000000 161.8000000000 5 83 161.8000000000 False False 84 242 110 269 104 1991 1959.9200000000 87 1991 82 78 1958.8400000000 1960.5400000000 1.7000000000 332 5923 1.0000000000 2 2 1959.8800000000 100.0000000000 78 100 196.1923076923 False False 138 75 132 319 137 343 86 133 196 432 537 145 88 161 191 94 242 139 631 87 198 75 269 146 198 211 117 144 238 136 179 139 273 75 329 93 138 189 81 159 855 549 205 105 134 256 126 82 506 180 108 194 225 121 66 187 186 97 153 142 99 245 217 79 204 171 187 160 60 241 152 105 193 573 78 107 186 76 1992 1978.5800000000 87 1992 69 62 1977.7900000000 1979.3100000000 1.5200000000 336 3725 1.0000000000 1 3 1978.5000000000 100.0000000000 62 100 134.4838709677 False False 96 115 73 104 127 65 146 130 134 217 99 58 81 165 165 146 243 182 119 244 120 281 71 229 164 170 111 391 86 206 201 158 75 107 166 178 131 161 137 103 156 208 181 66 76 75 72 151 87 127 87 54 69 87 89 133 156 127 62 66 166 88 1993 1984.1600000000 87 1993 5 5 1984.1200000000 1984.2800000000 0.1600000000 338 3740 0.9551282051 48 156 1984.1200000000 1592.8596437948 5 100 2281.8000000000 False False 3028 2113 1354 1417 3497 1994 1987.4200000000 87 1994 36 32 1986.6000000000 1988.0400000000 1.4400000000 338 3804 2.0000000000 1 2 1987.4900000000 182.8095907636 32 100 117.7187500000 False False 105 131 132 79 72 229 117 97 120 134 87 83 119 135 73 117 210 118 87 81 87 109 138 225 70 87 54 121 116 149 186 99 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 1995 1997.3800000000 87 1995 86 86 1996.8700000000 1998.3000000000 1.4300000000 341 3840 0.9240506329 44 79 1997.3400000000 249.1065684928 86 100 574.5697674418 False False 142 329 685 1264 695 606 317 830 899 507 700 2244 657 336 526 65 527 1685 642 426 1042 388 795 875 690 297 822 779 219 274 258 648 648 130 541 575 110 309 325 1314 224 524 194 325 982 516 241 782 649 1092 1038 512 536 290 470 954 1088 1641 56 221 140 184 698 730 576 188 762 325 353 399 253 643 400 480 352 506 975 294 629 539 250 234 261 1063 657 66 1996 2003.3800000000 87 1996 6 6 2002.8500000000 2003.4900000000 0.6400000000 344 3917 1.0000000000 2 6 2003.1800000000 118.1655909739 6 83 136.5000000000 False False 100 193 136 198 122 70 1997 2028.8500000000 87 1997 22 20 2027.2500000000 2030.4200000000 3.1700000000 352 6935 1.0000000000 1 1 2028.8500000000 71.6500000000 20 60 71.6500000000 False False 73 73 99 58 66 77 57 106 65 70 86 54 66 63 66 72 98 56 61 67 1998 2034.0800000000 87 1998 5 5 2033.5100000000 2034.6500000000 1.1400000000 354 6092 0.7500000000 2 4 2034.0100000000 258.0436230762 5 100 258.2000000000 False False 192 230 146 246 477 1999 2045.8300000000 87 1999 93 77 2045.1500000000 2047.3600000000 2.2100000000 359 6934 1.0000000000 1 1 2045.8300000000 104.7792207792 77 100 104.7792207792 False False 129 93 69 63 179 65 124 129 281 67 121 145 81 116 108 75 137 150 54 76 119 82 100 74 184 56 88 153 87 80 135 84 71 77 73 184 158 64 89 132 146 85 104 80 70 130 75 170 102 86 81 86 91 107 87 54 94 119 151 74 106 61 110 91 91 148 66 102 235 124 72 117 60 72 65 134 70 2000 2052.4200000000 87 2000 6 5 2051.7900000000 2053.2400000000 1.4500000000 362 6929 1.0000000000 1 1 2052.4200000000 88.6000000000 5 33 88.6000000000 False False 85 77 78 115 88 2001 2068.3800000000 87 2001 48 41 2067.0900000000 2070.5000000000 3.4100000000 369 6930 1.0000000000 1 1 2068.3800000000 150.3902439024 41 100 150.3902439024 False False 126 60 100 67 137 334 75 78 69 267 246 73 86 128 63 89 77 99 83 171 77 184 374 371 75 98 71 172 273 84 77 62 72 201 68 114 81 378 112 557 237 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 2002 2079.1200000000 87 2002 88 88 2078.3900000000 2080.6000000000 2.2100000000 374 3443 0.7272727272 27 99 2079.0900000000 1154.8948202276 88 100 5783.1022727272 False False 3112 2518 9861 3627 14526 19055 4007 6152 18413 12841 4425 5591 3191 2739 16876 1281 3384 5468 6765 4434 4068 1830 6020 4178 5691 11976 6617 2522 1326 7257 12142 3990 6941 520 3767 6834 2045 4899 1849 10968 2751 4564 1203 6178 8421 3693 2234 4513 18072 2912 7144 5277 6934 3072 3872 816 3069 3495 4488 1022 9476 2319 2655 1590 18869 4742 17786 14661 2092 3719 3208 1647 399 3801 4370 3239 5424 13990 6118 1338 2865 4805 2091 3221 1037 7358 17964 693 2003 2091.7700000000 87 2003 71 64 2090.9700000000 2093.1500000000 2.1800000000 378 3608 3.2000000000 5 5 2091.7700000000 161.5786935584 64 100 162.8125000000 False False 94 57 72 65 89 81 115 153 98 1075 87 170 72 84 91 75 207 184 84 106 193 582 247 70 426 199 217 64 106 270 71 179 154 96 99 75 68 246 212 145 76 73 67 113 140 73 114 111 192 114 90 85 75 83 126 126 1113 70 69 60 178 92 312 90 2004 2098.3600000000 87 2004 5 5 2097.9100000000 2098.4800000000 0.5700000000 380 3676 2.5000000000 1 2 2098.3700000000 125.5152376840 5 100 189.2000000000 False False 180 185 149 157 275 2005 2136.2900000000 87 2005 67 62 2133.7500000000 2136.9100000000 3.1600000000 394 4419 0.7894736842 22 38 2136.2100000000 628.5590901790 62 100 228.2096774193 False False 110 216 344 182 104 168 195 422 189 79 305 406 238 148 313 144 171 480 124 279 196 100 74 453 351 362 55 112 270 683 346 393 415 291 174 81 154 301 275 189 319 264 114 297 280 382 268 175 61 267 66 85 130 138 236 59 271 221 82 166 271 105 2006 2142.3000000000 87 2006 72 72 2141.4800000000 2144.5800000000 3.1000000000 395 4300 0.9328859060 30 149 2142.3100000000 7779.3562612706 72 100 6864.4444444444 False False 1560 10000 1827 16498 1392 3540 7883 5498 2815 18838 2646 1387 2840 13274 17520 5374 2378 13619 759 4440 5218 19214 4885 9678 1551 2488 18388 15963 15969 1079 2564 9948 19678 13101 16742 527 18057 5640 3038 896 7439 2261 12740 4875 4582 5993 13317 5463 12994 13409 16537 1638 1176 12582 3375 2426 2446 3799 10962 1702 375 821 3572 2035 712 10736 3455 1050 2511 403 5835 4307 2007 2159.0500000000 87 2007 46 35 2157.8700000000 2160.1300000000 2.2600000000 400 4271 0.1739130434 18 46 2159.0800000000 371.6089036229 35 100 140.3142857142 False False 101 101 76 67 74 133 187 81 76 352 214 66 77 85 95 60 66 111 54 134 73 135 92 111 293 442 63 142 110 197 174 262 104 79 424 2008 2166.4800000000 87 2008 10 9 2165.5700000000 2167.0500000000 1.4800000000 401 6932 1.0000000000 1 1 2166.4800000000 82.5555555555 9 67 82.5555555555 False False 91 136 80 66 89 66 70 58 87 2009 2171.4900000000 87 2009 19 18 2170.9500000000 2172.0500000000 1.1000000000 401 4249 0.2000000000 1 35 2171.4900000000 313.8223638550 18 100 233.1111111111 False False 70 91 151 64 73 118 343 270 680 280 247 63 260 65 59 57 1155 150 2010 2181.8400000000 87 2010 38 34 2180.6700000000 2183.8800000000 3.2100000000 402 6931 1.0000000000 1 1 2181.8400000000 86.9117647058 34 100 86.9117647058 False False 84 52 83 77 128 59 168 98 67 87 100 88 68 80 110 67 78 73 86 104 100 84 106 63 68 51 149 56 76 152 58 89 83 63 2011 2192.8900000000 87 2011 30 23 2191.1800000000 2194.2700000000 3.0900000000 409 6320 0.3750000000 7 8 2192.6400000000 208.9257180603 23 100 156.0000000000 False False 74 215 82 89 63 80 60 501 52 882 64 67 78 78 54 52 62 100 78 68 147 117 525 2012 2200.0000000000 87 2012 98 94 2198.9300000000 2200.7200000000 1.7900000000 411 5537 8.0000000000 1 1 2200.0000000000 222.6808510638 94 100 222.6808510638 False False 226 239 134 149 130 392 221 299 369 256 155 444 171 331 210 273 335 229 378 362 277 156 292 263 247 170 210 293 180 97 282 141 147 224 107 244 173 142 206 194 403 325 177 207 237 344 187 104 224 234 147 86 165 300 301 416 262 207 157 70 183 258 187 205 138 248 200 85 173 284 317 218 143 245 196 165 204 235 89 170 128 258 251 324 308 180 225 236 147 154 136 440 173 128 2013 2224.8800000000 87 2013 20 17 2224.3200000000 2225.7600000000 1.4400000000 420 4485 0.2777777777 15 18 2224.8900000000 101.5827212701 17 83 81.5294117647 False False 71 64 116 57 70 83 73 92 107 66 61 69 84 102 91 66 114 2014 2244.8100000000 87 2014 90 88 2243.0300000000 2247.3400000000 4.3100000000 427 4043 7.5000000000 2 2 2244.7600000000 100.0000000000 88 100 699.7386363636 False False 270 573 528 2022 362 690 108 835 1024 3130 472 1734 578 244 629 141 1209 1885 743 421 1394 237 866 610 1084 96 907 627 885 91 254 95 355 900 58 1517 812 340 485 467 1481 505 836 191 952 800 513 90 224 860 431 1680 795 644 615 664 433 157 1661 1392 2356 129 320 220 522 66 626 543 438 679 531 554 262 205 328 629 112 3888 389 101 987 547 311 428 125 819 764 96 2015 2265.8500000000 87 2015 11 10 2264.8200000000 2266.0900000000 1.2700000000 432 3928 0.2500000000 23 24 2265.4400000000 111.8621995359 10 100 75.3000000000 False False 57 54 96 87 94 75 75 86 62 67 2016 2273.3600000000 87 2016 8 8 2273.0500000000 2273.8800000000 0.8300000000 435 6924 1.0000000000 1 1 2273.3600000000 86.5000000000 8 100 86.5000000000 False False 66 89 62 119 93 102 96 65 2017 2289.8300000000 87 2017 128 65 2284.4700000000 2293.3500000000 8.8800000000 438 4067 0.9178082191 32 146 2286.2100000000 2170.4767832673 65 100 8884.2923076923 False False 10146 6269 9127 8961 433 13705 12643 15275 7769 6869 11607 14901 14519 7645 4137 10864 8557 17238 135 16321 5168 61 1864 16042 9706 12628 6473 7270 6502 17042 8800 13170 2580 14850 14923 14950 4366 6033 7835 16716 15827 16375 8952 3253 7738 7448 10586 1523 7781 13682 7062 4576 2383 4340 3877 92 12738 224 4831 6176 16797 6264 12435 2085 16334 2018 2301.7400000000 87 2018 56 48 2300.7100000000 2302.6900000000 1.9800000000 440 4647 0.3392857142 18 112 2301.7300000000 2040.2703832981 48 100 395.3541666666 False False 532 61 110 83 175 164 972 66 84 151 1896 908 95 104 98 254 285 56 210 111 177 386 78 84 356 95 188 195 364 214 64 91 98 317 1579 2086 108 75 89 122 89 867 62 801 1353 370 163 2091 2019 2304.2400000000 87 2019 5 5 2303.7100000000 2304.5700000000 0.8600000000 441 6925 1.0000000000 1 1 2304.2400000000 170.8000000000 5 100 170.8000000000 False False 177 137 152 167 221 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 34608af7-9e64-4a2e-a1fc-0a2b67a95d2c Siloxane A233004 101 True False False 1 2020 2323.4800000000 87 2020 40 29 2322.4700000000 2326.0200000000 3.5500000000 450 6655 0.2258064516 15 31 2323.4300000000 233.6848512311 29 50 109.6896551724 False False 90 66 128 154 122 250 144 150 118 109 57 65 54 215 94 85 117 56 178 93 141 62 60 80 59 159 96 73 106 2021 2341.7800000000 87 2021 5 5 2341.6800000000 2342.2400000000 0.5600000000 457 4621 0.8333333333 42 48 2341.8200000000 161.3168610788 5 100 218.4000000000 False False 259 213 111 174 335 2022 2352.3200000000 87 2022 24 19 2351.6200000000 2354.0500000000 2.4300000000 462 5621 2.5000000000 2 2 2352.3600000000 103.7129619450 19 100 84.2105263157 False False 132 86 64 117 86 69 75 62 73 96 59 95 89 61 85 138 73 54 86 2023 2359.5600000000 87 2023 87 82 2358.8700000000 2361.8800000000 3.0100000000 463 4760 0.8135593220 48 59 2359.5600000000 132.7153009226 82 100 215.8780487804 False False 305 89 103 328 80 270 178 292 253 131 313 420 136 194 234 326 304 415 331 311 56 425 235 247 182 212 107 166 94 234 109 362 149 164 258 103 418 162 186 55 253 335 128 87 217 106 159 287 404 665 195 197 165 222 253 258 190 114 107 140 208 124 321 112 158 140 234 115 81 114 236 207 136 262 140 151 348 158 100 554 166 218 2024 2369.2300000000 87 2024 5 5 2369.0000000000 2369.4900000000 0.4900000000 466 4738 0.7195121951 68 82 2369.3500000000 146.5427204751 5 100 234.0000000000 False False 302 218 147 78 425 2025 2407.5500000000 87 2025 23 20 2406.2600000000 2408.8600000000 2.6000000000 481 6926 1.0000000000 1 1 2407.5500000000 208.4500000000 20 80 208.4500000000 False False 57 59 120 722 122 94 104 84 133 618 67 113 68 86 78 59 346 65 1060 114 2026 2412.5400000000 87 2026 28 24 2411.2500000000 2416.0500000000 4.8000000000 481 6200 2.0000000000 1 1 2412.5400000000 94.4583333333 24 80 94.4583333333 False False 60 183 63 54 68 86 79 56 110 64 79 58 110 146 90 88 58 129 88 141 100 202 78 77 2027 2448.3900000000 87 2027 6 5 2447.8300000000 2448.7200000000 0.8900000000 491 6927 1.0000000000 1 1 2448.3900000000 104.2000000000 5 100 104.2000000000 False False 84 91 95 96 155 2028 2458.2000000000 87 2028 38 37 2457.5800000000 2459.2300000000 1.6500000000 492 6928 1.0000000000 1 1 2458.2000000000 191.2432432432 37 100 191.2432432432 False False 93 77 81 855 173 188 72 87 184 64 218 961 68 164 80 106 55 126 82 167 150 87 80 59 140 194 59 118 135 56 459 1026 203 64 113 111 121 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 d931cfd2-c0a8-459b-9be2-760745234cb6 Siloxane A259009 101 True False False 1 2029 2586.7800000000 87 2029 41 39 2585.3100000000 2588.6100000000 3.3000000000 527 6586 0.3611111111 23 36 2586.7800000000 295.3089487686 39 67 123.5384615384 False False 85 108 123 93 185 228 62 110 222 311 94 67 191 54 217 62 75 55 148 86 164 163 99 86 157 117 198 99 139 151 108 65 61 80 185 71 111 75 113 2030 2605.1900000000 87 2030 95 94 2603.4700000000 2607.3100000000 3.8400000000 530 6163 0.8571428571 6 7 2605.1700000000 116.9380515866 94 100 395.6914893617 False False 607 328 148 242 150 1012 523 481 515 1007 212 842 167 540 500 434 508 314 553 871 300 426 761 267 349 488 388 309 218 175 776 241 141 270 104 573 237 268 351 194 962 915 200 475 387 921 185 189 359 312 178 59 207 732 248 881 434 159 484 129 452 289 299 436 230 399 342 89 165 432 552 499 161 350 164 160 471 353 90 295 360 277 325 872 879 519 425 284 129 248 100 824 245 274 2031 2621.5400000000 87 2031 100 88 2619.1600000000 2625.0200000000 5.8600000000 531 5059 20.0000000000 1 2 2621.5400000000 397.2037719852 88 100 9304.7500000000 False False 9484 8287 5062 8924 9506 13276 12858 13360 11881 1722 13974 8455 12041 10277 13042 5851 6530 11969 13393 12869 10420 5379 15082 14048 14325 1191 12233 5645 9970 7691 868 4379 14329 2520 10081 13944 5981 13229 5502 9786 9776 13416 3257 13015 9850 13920 5908 12782 11420 9126 11023 14249 14194 9031 11264 3710 13422 9127 10526 4264 4201 4790 7237 12678 14208 13146 13064 10183 5564 7699 6055 4571 1542 7326 1125 10928 14314 2387 11275 10352 8437 13322 5477 13544 2757 13395 13257 3340 2032 2668.1600000000 87 2032 11 9 2667.3100000000 2668.7800000000 1.4700000000 546 4953 23.0000000000 1 1 2668.1600000000 129.4444444444 9 100 129.4444444444 False False 138 83 76 92 63 124 159 234 196 2033 2700.7700000000 87 2033 5 5 2700.2500000000 2701.1300000000 0.8800000000 556 4882 0.2500000000 6 12 2700.9600000000 114.6332228861 5 33 128.0000000000 False False 60 69 69 63 379 2034 2706.0800000000 87 2034 50 40 2704.2800000000 2708.9400000000 4.6600000000 557 6885 1.0000000000 1 1 2706.0800000000 130.9250000000 40 67 130.9250000000 False False 109 69 152 164 194 301 120 64 135 239 86 295 62 107 178 240 88 66 63 160 65 172 192 101 82 182 85 159 54 134 178 191 139 76 71 114 100 86 76 88 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 2035 2716.5000000000 87 2035 5 5 2716.1600000000 2716.8200000000 0.6600000000 561 4902 0.8550724637 65 138 2716.5000000000 555.5344265567 5 100 557.2000000000 False False 519 360 442 276 1189 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 2036 2721.9100000000 87 2036 26 23 2720.6700000000 2722.4100000000 1.7400000000 562 4831 1.8571428571 15 21 2721.9200000000 915.6209386657 23 100 272.0869565217 False False 74 68 60 1008 68 81 127 648 93 518 133 103 167 61 121 137 64 57 114 56 59 668 1773 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 2037 2733.5800000000 87 2037 6 6 2732.9800000000 2733.6500000000 0.6700000000 565 4805 0.3170731707 37 41 2733.5600000000 119.8570701015 6 67 101.8333333333 False False 56 62 143 127 134 89 2038 2742.7000000000 87 2038 6 5 2742.0100000000 2743.0500000000 1.0400000000 567 6886 1.0000000000 1 1 2742.7000000000 162.2000000000 5 100 162.2000000000 False False 105 108 231 74 293 2039 2790.0600000000 87 2039 94 93 2787.3800000000 2795.1300000000 7.7500000000 576 5252 0.8750000000 5 8 2790.0800000000 198.4383969830 93 100 688.2473118279 False False 1035 496 226 366 1650 1080 901 812 2177 217 1635 332 864 988 875 811 467 925 1405 461 878 1405 429 521 859 524 591 198 180 1354 389 307 412 233 1046 389 243 593 334 1887 1586 370 813 557 2002 322 339 455 449 297 185 359 1392 395 1729 725 228 857 183 793 548 428 617 182 733 479 161 373 624 1076 799 292 523 313 287 796 461 146 365 689 464 466 1927 1597 829 735 448 188 238 240 1663 429 360 2040 2800.0000000000 87 2040 95 76 2795.9400000000 2801.2000000000 5.2600000000 578 5697 1.0000000000 1 2 2800.0000000000 108.4053769560 76 100 102.4868421052 False False 105 81 56 66 96 173 137 144 131 109 162 64 134 96 142 98 89 143 120 130 84 130 105 67 73 73 88 151 60 124 61 76 208 139 78 95 104 144 74 51 91 70 60 104 145 115 177 84 73 93 71 138 66 112 79 80 73 90 134 103 82 70 87 73 65 137 109 121 162 108 80 64 59 176 87 90 2041 2807.2600000000 87 2041 5 5 2806.8600000000 2807.3800000000 0.5200000000 579 5282 7.2000000000 3 5 2807.2100000000 126.1530466675 5 100 292.2000000000 False False 383 173 147 200 558 2042 2820.2500000000 87 2042 40 36 2818.2700000000 2823.2500000000 4.9800000000 581 6620 2.0000000000 1 2 2820.9600000000 101.1943359720 36 80 141.3888888888 False False 112 56 124 145 62 243 248 91 55 127 284 73 305 126 282 296 91 61 135 148 184 121 95 138 117 125 203 199 140 181 112 83 121 59 71 77 2043 2832.9800000000 87 2043 5 5 2832.8900000000 2833.5300000000 0.6400000000 585 5158 0.8395061728 65 162 2833.0900000000 909.7678112628 5 100 1390.4000000000 False False 1398 753 1041 712 3048 2044 2866.5200000000 87 2044 5 5 2866.3000000000 2866.6300000000 0.3300000000 593 5215 27.0000000000 1 1 2866.5200000000 208.8000000000 5 100 208.8000000000 False False 168 106 144 120 506 2045 2945.6300000000 87 2045 33 29 2943.2100000000 2948.0300000000 4.8200000000 606 6891 4.0000000000 1 1 2945.6300000000 112.7931034482 29 67 112.7931034482 False False 68 72 120 187 166 160 74 205 81 155 223 63 91 69 169 81 110 167 74 99 67 121 90 85 65 125 101 102 81 2046 3060.2400000000 87 2046 7 5 3059.4200000000 3061.1000000000 1.6800000000 633 6911 2.0000000000 1 1 3060.2400000000 85.2000000000 5 33 85.2000000000 False False 120 92 61 100 53 2047 3085.3500000000 87 2047 15 15 3084.0100000000 3087.0100000000 3.0000000000 638 5227 0.2105263157 16 19 3085.3200000000 114.6739864218 15 67 73.4666666666 False False 56 54 84 67 80 74 97 73 66 80 66 70 109 65 61 2048 3199.8300000000 87 2048 36 31 3198.8600000000 3200.7800000000 1.9200000000 663 7059 1.0000000000 1 1 3199.8300000000 84.8387096774 31 67 84.8387096774 False False 93 138 54 87 104 118 88 87 76 118 85 68 91 63 52 83 72 110 82 59 61 87 65 125 53 65 73 74 87 96 116 2049 3346.2500000000 87 2049 37 25 3344.2100000000 3349.1600000000 4.9500000000 697 5147 14.0000000000 1 1 3346.2500000000 151.8400000000 25 100 151.8400000000 False False 81 87 385 149 108 82 195 89 119 207 77 70 97 56 103 151 219 93 111 134 74 171 725 53 160 2050 3600.1900000000 87 2050 34 24 3598.0600000000 3601.8700000000 3.8100000000 769 5664 1.3333333333 2 3 3600.1900000000 191.1985534530 24 50 92.4166666666 False False 71 186 111 84 109 66 90 75 140 97 88 143 86 155 61 52 128 73 52 58 71 97 64 61 2051 3855.9300000000 87 2051 5 5 3855.1100000000 3856.7100000000 1.6000000000 844 7060 1.0000000000 1 1 3855.9300000000 54.4000000000 5 33 54.4000000000 False False 52 50 58 58 54 2052 4215.2300000000 87 2052 7 7 4214.2500000000 4215.7400000000 1.4900000000 963 7061 1.0000000000 1 1 4215.2300000000 58.7142857142 7 17 58.7142857142 False False 58 59 57 66 58 54 59 2053 984.1000000000 88 2053 21 21 982.9200000000 985.4600000000 2.5400000000 1 7068 3.0000000000 1 1 984.1000000000 230.5238095238 21 67 230.5238095238 False False 485 156 247 142 103 160 151 106 200 170 110 149 251 184 121 158 172 460 920 96 300 2054 988.9100000000 88 2054 37 34 988.3400000000 989.9300000000 1.5900000000 1 7070 1.0000000000 2 2 988.8200000000 100.0000000000 34 100 109.9705882352 False False 119 103 112 97 143 80 124 90 69 121 185 67 136 69 83 107 107 87 150 114 116 54 80 121 177 94 119 109 160 92 89 84 181 100 2055 994.5900000000 88 2055 19 18 994.1400000000 995.2000000000 1.0600000000 5 7071 1.0000000000 1 1 994.5900000000 64.1111111111 18 67 64.1111111111 False False 63 65 66 59 59 73 74 56 71 66 68 55 56 68 64 54 81 56 2056 998.7700000000 88 2056 94 94 998.3200000000 999.3700000000 1.0500000000 6 6782 1.0000000000 8 11 998.7600000000 154.1792600309 94 100 810.8936170212 False False 845 761 756 897 819 920 825 964 989 749 877 1225 727 994 786 712 1014 829 1097 965 845 737 861 911 1010 795 592 844 693 749 870 705 690 758 734 760 860 680 746 679 1101 1017 641 778 932 954 718 743 686 766 660 664 820 864 999 1058 762 730 722 604 852 944 831 792 609 781 763 732 719 873 1081 846 780 744 729 711 756 801 721 666 609 720 1013 451 871 769 847 798 756 937 729 1102 790 612 2057 1005.6800000000 88 2057 5 5 1005.3000000000 1006.0900000000 0.7900000000 7 7072 1.0000000000 1 1 1005.6800000000 67.6000000000 5 33 67.6000000000 False False 67 70 71 54 76 2058 1009.3800000000 88 2058 78 68 1008.8300000000 1010.0600000000 1.2300000000 9 7073 1.0000000000 1 1 1009.3800000000 75.5000000000 68 100 75.5000000000 False False 68 63 74 64 78 80 81 60 78 63 74 61 69 74 96 79 70 65 79 72 84 62 86 63 90 69 74 141 57 78 84 65 72 76 75 62 68 67 89 76 104 105 69 56 64 62 94 77 62 72 74 57 77 79 74 87 51 61 61 65 73 80 66 63 69 84 88 174 2059 1014.6700000000 88 2059 54 49 1014.0100000000 1015.6600000000 1.6500000000 10 7074 1.0000000000 1 1 1014.6700000000 87.1836734693 49 100 87.1836734693 False False 76 62 69 61 86 54 78 76 61 110 63 117 102 95 88 58 129 75 61 63 117 80 115 105 67 130 72 73 161 75 61 64 90 65 119 87 89 99 93 116 71 88 101 86 82 76 60 87 159 2060 1017.4600000000 88 2060 64 62 1016.6800000000 1018.7000000000 2.0200000000 10 7075 1.0000000000 1 2 1018.6400000000 147.2535620156 62 100 213.2580645161 False False 230 139 71 420 126 785 246 385 149 108 135 97 193 338 118 102 180 164 152 514 228 180 87 751 93 152 143 75 217 73 182 137 334 173 118 59 70 84 106 246 251 237 232 194 71 252 94 83 102 96 259 79 65 167 90 461 273 1261 116 224 367 88 2061 1021.5600000000 88 2061 34 32 1019.5300000000 1023.0400000000 3.5100000000 11 7076 1.0000000000 1 1 1021.5600000000 76.8125000000 32 67 76.8125000000 False False 67 71 78 66 71 97 67 78 82 82 60 92 60 63 78 70 78 97 70 68 64 64 95 110 107 70 68 92 61 76 62 94 2062 1030.8600000000 88 2062 98 94 1029.7900000000 1031.5600000000 1.7700000000 15 11 2.0000000000 1 1 1030.8600000000 203.0425531914 94 100 203.0425531914 False False 162 189 178 176 244 84 191 187 238 143 220 342 129 241 158 155 251 333 260 335 254 153 224 138 155 155 257 157 271 236 265 85 172 271 93 184 133 229 89 93 236 259 157 261 276 97 75 105 306 273 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1054.9600000000 100.8000000000 5 100 100.8000000000 False False 105 120 96 102 81 2066 1061.1200000000 88 2066 12 12 1060.5900000000 1062.0700000000 1.4800000000 21 27 0.6956521739 14 46 1060.6400000000 4611.5676581377 12 100 16340.9166666667 False False 57 68 36129 36421 40466 60 63 64 28424 55 54197 87 2067 1065.1300000000 88 2067 91 81 1063.6600000000 1066.7800000000 3.1200000000 21 7054 1.0000000000 1 1 1065.1300000000 118.3580246913 81 100 118.3580246913 False False 118 82 86 85 100 163 89 121 147 184 161 65 150 72 77 139 171 144 164 175 72 117 122 102 60 165 159 104 70 134 100 138 99 55 134 94 165 135 60 99 103 101 154 167 68 80 149 128 112 72 130 80 143 89 97 111 104 159 78 59 152 100 169 107 100 132 176 74 127 73 129 132 290 155 89 157 137 83 88 122 134 2068 1076.3200000000 88 2068 15 14 1075.2400000000 1078.9300000000 3.6900000000 24 7055 1.0000000000 1 1 1076.3200000000 87.3571428571 14 80 87.3571428571 False False 155 70 225 59 63 84 58 55 64 53 67 149 65 56 2069 1089.1400000000 88 2069 223 93 1083.6900000000 1093.0800000000 9.3900000000 27 53 4.0000000000 1 1 1089.1400000000 240.1935483870 93 100 240.1935483870 False False 254 195 106 100 128 335 224 221 247 1973 113 284 136 125 99 208 181 157 263 378 218 85 150 238 180 177 945 195 108 79 124 1116 143 217 127 124 296 164 197 157 301 333 168 140 219 241 116 165 97 127 74 60 133 126 262 264 203 104 69 159 150 197 235 93 82 82 170 58 81 226 267 94 133 98 111 143 162 185 98 201 937 143 242 2376 331 96 273 115 77 146 278 119 211 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 2070 1103.6600000000 88 2070 94 94 1103.0200000000 1104.0100000000 0.9900000000 30 82 1.0000000000 11 28 1103.6900000000 483.6061979822 94 100 1486.3617021276 False False 1238 1451 795 871 736 2238 1057 925 1796 1992 1071 1095 563 1970 1115 2737 2002 1164 1012 1720 1981 1410 1246 1449 756 2440 1304 766 1005 959 2088 1904 2431 695 1666 619 225 1502 1403 1337 381 2429 438 2034 1144 1467 1295 1885 3008 868 698 1926 1079 348 826 1053 1395 1313 1486 2423 736 1659 236 2073 2149 2905 2071 2161 841 887 1392 1206 1996 1307 2204 1305 2372 3559 2645 2475 1474 1335 1408 2613 2224 965 1494 438 1156 1721 2088 505 806 3082 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 2071 1111.4700000000 88 2071 5 5 1110.7900000000 1111.8700000000 1.0800000000 32 92 0.5555555555 6 18 1111.4800000000 205.5580502679 5 100 264.6000000000 False False 406 155 202 140 420 2072 1123.1000000000 88 2072 36 33 1121.3100000000 1125.6000000000 4.2900000000 34 6811 1.5000000000 1 2 1123.1500000000 271.8420912076 33 67 153.9393939393 False False 90 97 182 280 131 324 86 75 106 128 79 108 80 67 178 268 195 127 117 138 154 267 79 364 62 70 197 201 61 262 258 89 160 2073 1131.4700000000 88 2073 100 94 1129.9100000000 1133.0100000000 3.1000000000 36 6469 0.7500000000 11 20 1131.4700000000 298.0406141509 94 100 966.7765957446 False False 1178 1120 1073 178 856 1533 714 273 416 1402 394 104 1373 851 1603 735 493 128 115 335 592 1447 1185 132 220 2528 1804 123 871 1496 2078 1713 888 122 857 1692 209 961 878 821 147 633 259 1987 415 85 487 2125 1433 374 1458 1573 264 221 71 277 1480 1104 1894 2018 261 541 470 1678 941 1167 1294 1985 2228 822 260 779 1926 967 725 1107 914 1086 861 812 2254 1034 226 391 663 3223 1326 386 581 345 1460 112 497 3759 2074 1146.1400000000 88 2074 59 55 1145.2200000000 1146.8400000000 1.6200000000 40 7057 1.0000000000 1 1 1146.1400000000 105.2181818181 55 100 105.2181818181 False False 93 102 70 194 162 156 66 150 81 112 138 137 62 56 78 90 84 113 67 252 70 69 117 70 72 193 64 72 255 166 67 88 67 288 74 118 65 60 90 103 119 64 61 76 76 71 76 68 119 63 65 53 187 151 107 2075 1161.8600000000 88 2075 36 30 1160.8900000000 1163.0500000000 2.1600000000 42 7056 1.0000000000 1 1 1161.8600000000 81.4333333333 30 83 81.4333333333 False False 59 61 75 59 69 257 70 70 74 85 74 132 51 80 61 66 76 71 62 65 107 69 62 71 81 66 169 70 71 60 2076 1178.0800000000 88 2076 33 32 1177.0700000000 1179.3700000000 2.3000000000 49 114 0.7333333333 16 30 1178.2800000000 1446.0856346368 32 100 784.5625000000 False False 1297 110 761 1494 228 1321 537 160 259 898 1034 1138 952 253 1680 1476 1284 1273 958 102 1407 1113 603 485 103 1108 1645 89 247 647 337 107 2077 1192.3700000000 88 2077 13 9 1191.4300000000 1192.8800000000 1.4500000000 52 161 0.4166666666 9 12 1192.3400000000 132.4657646006 9 33 86.6666666666 False False 66 200 51 72 79 63 87 81 81 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 2078 1197.5200000000 88 2078 95 94 1196.9100000000 1198.7300000000 1.8200000000 53 139 0.7619047619 9 21 1197.5900000000 705.1472845595 94 100 2124.1702127659 False False 3404 4117 3515 714 386 6561 250 4252 5128 184 1367 500 612 3743 876 3544 1868 442 808 3390 2357 4003 2046 4728 1309 96 133 1546 1431 153 1947 187 5446 1522 2050 2710 2936 2047 4637 3695 2095 3755 813 2085 1727 1773 1455 144 3098 4599 611 92 581 2250 1070 1127 4469 2593 2957 138 836 2982 1081 2181 2021 2692 3410 80 243 529 4261 1067 221 4158 3091 6312 3304 2116 1328 5646 191 3939 157 207 6594 143 2182 690 2324 1287 2238 551 592 2946 2079 1205.9800000000 88 2079 12 11 1204.6600000000 1206.6400000000 1.9800000000 56 7058 1.0000000000 1 1 1205.9800000000 68.3636363636 11 33 68.3636363636 False False 55 83 76 62 58 63 58 60 73 95 69 2080 1229.6100000000 88 2080 5 5 1229.1600000000 1229.7900000000 0.6300000000 64 7085 1.0000000000 1 1 1229.6100000000 206.6000000000 5 80 206.6000000000 False False 232 139 202 60 400 2081 1232.1000000000 88 2081 40 39 1231.6500000000 1233.1000000000 1.4500000000 64 6851 5.0000000000 1 1 1232.1000000000 256.4358974358 39 67 256.4358974358 False False 174 157 182 52 241 387 213 164 341 188 158 398 93 374 226 420 299 419 362 133 280 323 438 327 105 532 258 99 347 543 349 73 318 62 344 278 96 137 111 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 2082 1236.7200000000 88 2082 94 94 1236.3800000000 1237.4600000000 1.0800000000 67 172 1.0000000000 6 26 1236.7100000000 2199.8024187137 94 100 9285.3404255319 False False 9262 10387 6850 7284 6417 13291 13230 12177 13488 11035 9748 12281 6857 13049 7961 13225 14312 8155 12997 11782 10012 8095 10503 9714 12036 9142 6826 10400 6523 6328 10193 7479 7274 8054 6538 8932 10114 6502 10928 6649 12407 12220 7068 8713 8056 12057 7079 9427 8435 7862 6597 6194 8222 10687 9029 11985 11197 6821 8800 6134 8163 10086 10028 10993 6231 11479 8455 5793 7649 11748 14356 8755 8103 7971 6818 7401 8731 9634 6944 7690 9572 8525 9876 14459 12981 8203 11742 7960 6669 6847 6763 11768 8280 7129 2083 1243.7000000000 88 2083 22 19 1242.9600000000 1244.6900000000 1.7300000000 68 7084 1.0000000000 1 1 1243.7000000000 91.0526315789 19 80 91.0526315789 False False 59 82 86 194 56 56 76 67 60 68 62 87 108 77 67 226 106 121 72 2084 1253.6400000000 88 2084 88 87 1253.0800000000 1254.3200000000 1.2400000000 71 187 1.0000000000 8 22 1253.6400000000 689.7463221658 87 100 3479.3678160919 False False 1809 899 843 5032 4176 1769 4233 3872 1347 437 8622 9209 4028 2465 4176 757 1263 6419 7842 2420 2672 1371 4650 4995 6655 196 11959 1519 2661 569 165 1109 5088 526 1721 3794 1105 3515 847 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2950 13206 4253 1952 2986 2523 2396 2310 2281 3389 2512 2683 2087 1263.2000000000 88 2087 46 45 1262.7900000000 1263.9400000000 1.1500000000 73 7086 1.0000000000 1 1 1263.2000000000 236.9555555555 45 100 236.9555555555 False False 242 75 163 117 377 97 85 227 67 174 664 87 95 491 552 221 205 72 187 137 312 75 116 111 416 540 242 94 528 277 244 202 107 523 79 124 150 64 166 409 328 137 343 432 309 2088 1266.8100000000 88 2088 9 8 1266.6200000000 1267.7100000000 1.0900000000 75 248 4.3333333333 1 3 1266.9400000000 128.3236754943 8 80 125.0000000000 False False 152 94 70 57 288 86 102 151 2089 1271.8600000000 88 2089 6 5 1271.3200000000 1272.0000000000 0.6800000000 76 7090 1.0000000000 1 1 1271.8600000000 95.2000000000 5 83 95.2000000000 False False 101 55 150 115 55 2090 1275.8000000000 88 2090 95 94 1274.9000000000 1277.8600000000 2.9600000000 77 7088 1.0000000000 2 2 1275.8200000000 100.0000000000 94 100 667.4361702127 False False 741 724 249 834 578 1591 1619 956 730 2329 428 383 451 721 672 1149 792 519 969 329 285 701 446 667 1137 707 586 413 484 579 286 1412 584 402 557 605 886 366 1051 602 1037 568 277 229 1117 1705 763 569 815 513 178 360 349 495 260 1091 978 186 296 423 590 677 667 875 256 615 931 388 255 639 1241 226 460 1119 210 227 237 409 194 670 802 451 363 2409 766 358 973 773 212 766 157 434 829 831 2091 1290.7900000000 88 2091 93 78 1290.1200000000 1292.2300000000 2.1100000000 83 7089 1.0000000000 1 1 1290.7900000000 196.5384615384 78 100 196.5384615384 False False 192 133 62 160 101 123 86 243 116 171 300 297 200 157 84 118 198 456 206 156 97 182 261 638 115 396 107 50 62 79 139 393 178 337 118 192 105 684 184 356 64 402 441 199 94 193 74 175 425 336 416 157 113 166 170 151 80 151 68 96 337 72 81 111 152 79 102 132 75 238 117 139 102 343 156 298 470 123 2092 1296.5500000000 88 2092 37 35 1295.9000000000 1297.5000000000 1.6000000000 85 311 0.3928571428 18 28 1296.2800000000 283.1291380089 35 100 224.9714285714 False False 403 185 59 164 450 72 63 375 172 85 372 310 68 369 91 239 491 253 319 345 190 333 330 149 129 319 279 54 423 67 142 142 177 79 176 2093 1301.9600000000 88 2093 84 68 1300.6800000000 1303.0100000000 2.3300000000 89 366 4.0000000000 1 1 1301.9600000000 377.5735294117 68 100 377.5735294117 False False 162 76 327 76 83 91 91 4694 281 371 198 84 93 333 153 114 70 90 237 275 2710 260 80 67 62 2449 273 77 277 80 84 383 93 349 324 349 306 180 64 364 320 192 206 65 106 59 187 80 309 61 154 121 96 63 84 68 85 76 2074 99 140 3375 82 60 161 267 243 112 2094 1309.9100000000 88 2094 85 80 1309.3400000000 1310.6300000000 1.2900000000 90 277 2.0000000000 2 2 1309.9000000000 100.0000000000 80 100 139.3750000000 False False 201 198 130 160 55 201 96 167 253 166 102 50 117 78 239 267 108 106 216 275 70 122 75 67 122 225 127 92 195 116 162 313 74 165 121 123 69 243 63 68 89 61 76 142 104 69 77 92 171 73 150 128 206 150 183 116 112 217 57 67 313 67 202 194 177 152 90 98 218 67 208 85 172 240 162 73 126 61 100 208 2095 1320.3200000000 88 2095 83 81 1319.8400000000 1320.9400000000 1.1000000000 95 300 6.0000000000 1 1 1320.3200000000 200.7407407407 81 100 200.7407407407 False False 141 90 117 344 181 235 228 403 278 76 340 490 192 168 264 304 331 338 164 239 293 299 277 69 360 191 156 132 188 161 158 304 210 61 227 92 253 86 116 150 480 213 72 265 83 243 441 185 203 102 223 186 255 274 331 233 116 68 106 231 241 175 184 143 106 98 82 122 135 76 152 192 120 85 194 210 63 268 236 140 222 2096 1333.2700000000 88 2096 21 18 1332.6200000000 1333.8900000000 1.2700000000 102 7078 1.0000000000 1 1 1333.2700000000 74.5000000000 18 60 74.5000000000 False False 90 60 58 83 74 50 70 68 113 62 55 62 104 78 91 65 56 102 2097 1335.5900000000 88 2097 5 5 1335.4900000000 1335.7100000000 0.2200000000 103 423 33.0000000000 1 1 1335.5900000000 420.4000000000 5 100 420.4000000000 False False 663 383 332 248 476 2098 1351.0000000000 88 2098 71 62 1348.9400000000 1351.5100000000 2.5700000000 111 5325 4.0000000000 1 1 1351.0000000000 246.9677419354 62 100 246.9677419354 False False 105 55 363 137 299 60 126 1018 429 564 259 339 219 109 170 71 244 472 60 126 75 77 178 125 311 117 122 123 368 358 109 325 569 1210 69 215 487 561 271 283 412 335 644 85 211 110 53 176 91 107 66 143 198 187 70 235 110 465 78 168 115 75 2099 1355.2100000000 88 2099 6 5 1354.5600000000 1355.9000000000 1.3400000000 114 444 3.3333333333 3 3 1355.3300000000 100.0000000000 5 100 169.8000000000 False False 241 151 130 84 243 2100 1370.2200000000 88 2100 7 7 1369.9600000000 1371.0400000000 1.0800000000 118 5308 0.6000000000 5 5 1370.2200000000 120.1436759634 7 33 90.1428571428 False False 132 59 62 150 60 67 101 2101 1375.5900000000 88 2101 36 31 1374.9500000000 1376.3300000000 1.3800000000 119 7080 1.0000000000 2 2 1375.4600000000 100.0000000000 31 83 72.6774193548 False False 63 79 63 68 69 55 75 66 76 93 82 103 77 86 94 69 67 57 78 79 77 58 57 67 65 68 53 59 60 134 56 2102 1388.1000000000 88 2102 30 28 1387.3100000000 1388.7800000000 1.4700000000 124 7079 1.0000000000 1 1 1388.1000000000 365.7142857142 28 100 365.7142857142 False False 58 2121 116 81 64 363 132 120 100 1037 62 1031 52 94 57 246 109 86 85 250 173 1198 72 2054 95 74 168 142 2103 1391.1800000000 88 2103 66 61 1390.6400000000 1391.7600000000 1.1200000000 125 486 2.0000000000 1 1 1391.1800000000 177.4262295081 61 100 177.4262295081 False False 79 274 56 157 74 68 119 189 131 102 76 277 385 164 68 164 487 170 150 119 99 113 408 165 497 89 97 184 198 180 332 80 124 127 199 80 204 121 65 175 131 84 295 87 99 473 331 207 268 163 123 210 211 156 230 410 79 104 136 94 86 2104 1411.8700000000 88 2104 73 71 1411.3600000000 1412.5400000000 1.1800000000 132 532 3.0000000000 1 1 1411.8700000000 191.5352112676 71 100 191.5352112676 False False 183 329 107 157 76 123 201 181 228 81 118 304 101 319 135 122 138 434 256 232 126 213 184 378 70 191 138 517 160 172 205 266 254 323 89 155 144 292 178 199 149 78 214 158 150 360 79 129 341 170 191 119 267 61 207 84 98 267 244 174 183 217 221 229 360 134 98 187 122 122 107 2105 1418.7900000000 88 2105 96 90 1417.4700000000 1419.4900000000 2.0200000000 135 7082 1.0000000000 1 1 1418.7900000000 136.1666666666 90 100 136.1666666666 False False 109 92 79 144 114 84 170 116 94 488 182 286 158 148 134 62 141 170 217 118 82 75 92 140 131 173 303 198 110 139 226 70 93 65 116 76 83 66 146 128 137 116 112 221 144 168 88 108 148 123 156 144 226 183 99 125 102 144 128 82 168 94 110 99 130 187 147 125 177 111 88 77 76 137 73 82 58 252 64 156 366 55 125 149 105 129 123 208 138 74 2106 1422.0500000000 88 2106 85 80 1421.6600000000 1422.8600000000 1.2000000000 136 517 1.0000000000 1 3 1421.9800000000 148.5135822226 80 100 184.0750000000 False False 173 204 124 108 71 318 253 274 391 101 60 114 123 120 171 97 299 231 90 256 201 249 202 116 226 75 174 175 341 182 280 291 177 279 273 419 242 184 107 297 146 140 123 183 60 201 133 88 326 177 107 114 292 101 87 103 160 330 77 266 94 216 182 299 127 128 61 213 154 266 294 332 265 66 176 129 104 117 111 110 2107 1428.5000000000 88 2107 99 87 1427.3600000000 1429.0900000000 1.7300000000 138 7081 1.0000000000 1 1 1428.5000000000 94.9080459770 87 100 94.9080459770 False False 70 70 55 114 71 107 111 116 93 114 95 131 108 108 69 57 111 127 135 77 62 80 71 99 123 114 99 133 53 101 88 74 108 58 81 101 100 162 109 85 60 128 163 138 94 75 96 70 94 108 126 101 164 70 99 89 119 94 53 95 55 66 73 62 103 109 113 107 96 106 83 59 83 60 87 82 107 125 76 102 55 136 102 82 97 81 74 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 2108 1445.6500000000 88 2108 5 5 1445.3200000000 1445.7400000000 0.4200000000 144 497 0.8684210526 29 38 1445.6500000000 229.9094569829 5 100 623.0000000000 False False 337 156 160 2175 287 2109 1452.3400000000 88 2109 7 7 1452.2000000000 1452.7200000000 0.5200000000 147 7083 1.0000000000 1 1 1452.3400000000 69.2857142857 7 33 69.2857142857 False False 63 78 62 61 101 63 57 2110 1455.5400000000 88 2110 96 93 1455.1200000000 1455.9900000000 0.8700000000 149 6243 0.8181818181 9 11 1455.5800000000 103.7152311700 93 100 200.0752688172 False False 216 84 166 274 191 193 239 226 206 325 237 384 222 118 202 127 167 268 276 160 132 139 197 197 289 213 227 314 142 196 139 174 150 245 224 127 263 126 218 91 360 196 222 148 283 361 282 168 128 182 185 268 284 278 317 172 186 133 137 256 126 282 136 147 125 91 189 205 201 176 244 210 172 129 131 161 120 90 128 314 139 221 320 169 230 105 247 115 254 160 267 253 120 2111 1462.4300000000 88 2111 85 77 1461.0100000000 1464.2700000000 3.2600000000 150 551 1.1818181818 1 11 1463.2800000000 2181.4119233622 77 100 771.5454545454 False False 188 431 4120 1276 1280 4907 333 4706 115 371 919 197 308 2039 770 1098 108 200 676 275 262 375 2061 75 332 505 1206 172 1032 768 815 163 245 411 1785 415 947 185 909 448 283 247 242 1116 793 533 239 220 436 197 950 590 936 85 1976 113 419 1638 240 1640 3234 366 302 169 139 299 101 251 68 189 313 215 159 216 178 229 2660 2112 1466.1400000000 88 2112 7 7 1465.5500000000 1466.4200000000 0.8700000000 151 534 0.4166666666 10 12 1466.1600000000 141.7698786070 7 67 107.5714285714 False False 131 57 52 77 301 69 66 2113 1477.3700000000 88 2113 85 85 1476.6600000000 1478.1600000000 1.5000000000 156 736 0.8803418803 68 117 1477.3100000000 494.2167142955 85 100 1299.9058823529 False False 2980 1614 1538 761 318 3247 1622 2489 513 966 378 224 3797 322 1328 1393 365 761 3666 1595 2774 1073 987 497 308 1030 1559 1336 314 1698 861 738 2123 999 2478 1401 1102 611 1553 337 1786 729 1166 541 2836 1254 213 370 1830 885 777 1466 867 834 497 1495 609 1028 1107 1310 1465 77 288 4097 490 2333 1334 2114 2011 2314 515 2229 340 2945 93 512 3430 1717 627 2382 823 1347 463 324 966 2114 1482.7900000000 88 2114 5 5 1482.7200000000 1482.9200000000 0.2000000000 158 808 21.0000000000 1 1 1482.7900000000 282.8000000000 5 100 282.8000000000 False False 333 255 199 231 396 2115 1500.0000000000 88 2115 71 56 1499.0100000000 1500.6600000000 1.6500000000 162 7098 1.0000000000 1 1 1500.0000000000 81.6071428571 56 100 81.6071428571 False False 94 75 81 103 88 68 109 99 90 104 71 67 79 81 121 80 61 53 114 105 76 76 55 79 105 52 82 88 85 73 88 71 72 75 73 202 68 76 65 95 55 60 120 79 69 74 92 61 75 62 108 66 64 67 60 59 2116 1502.4300000000 88 2116 13 13 1502.1100000000 1503.0900000000 0.9800000000 162 7096 1.0000000000 1 1 1502.4300000000 186.5384615384 13 100 186.5384615384 False False 207 224 66 251 87 93 142 131 220 461 78 250 215 2117 1509.4200000000 88 2117 16 16 1509.0400000000 1509.7300000000 0.6900000000 165 631 1.4000000000 3 5 1509.2800000000 149.4646198097 16 83 105.1250000000 False False 74 99 58 68 184 111 87 146 131 73 100 114 136 103 124 74 2118 1513.6800000000 88 2118 6 5 1513.5300000000 1514.8300000000 1.3000000000 166 666 4.1250000000 5 8 1513.7800000000 155.4534328369 5 100 219.2000000000 False False 378 370 110 81 157 2119 1519.1800000000 88 2119 13 12 1518.5900000000 1520.2100000000 1.6200000000 169 7097 1.0000000000 1 1 1519.1800000000 345.0000000000 12 83 345.0000000000 False False 136 213 407 187 498 691 650 125 357 120 545 211 2120 1524.0500000000 88 2120 85 73 1521.3000000000 1525.0100000000 3.7100000000 170 730 12.0000000000 1 1 1524.0500000000 493.8493150684 73 100 493.8493150684 False False 276 210 265 56 234 301 188 98 194 8457 316 302 270 118 60 214 91 400 179 316 142 4222 470 84 108 134 3067 203 172 182 89 169 75 364 102 192 116 141 347 117 136 303 101 137 205 214 71 173 63 129 57 206 62 121 68 348 377 96 176 204 224 2483 110 5744 77 81 70 96 146 137 90 306 199 2121 1528.5100000000 88 2121 83 83 1528.1000000000 1529.2600000000 1.1600000000 171 854 0.9411764705 18 34 1528.5800000000 439.0297047516 83 100 889.6144578313 False False 948 982 424 911 351 1067 288 1124 1030 1135 931 588 980 486 574 1081 648 1096 1614 1692 456 825 1016 1412 1728 948 175 295 551 1492 321 1267 1184 695 816 941 2639 1441 762 505 1348 2170 1171 646 730 382 836 2196 1000 1076 1186 640 458 912 1867 998 432 265 397 1262 210 556 1762 538 762 901 801 466 785 282 679 1053 148 1382 129 1210 721 689 881 440 1022 563 467 2122 1541.7900000000 88 2122 5 5 1541.6000000000 1542.0600000000 0.4600000000 177 6750 1.0000000000 4 5 1541.9800000000 185.7403826117 5 100 216.2000000000 False False 324 180 157 118 302 2123 1545.2400000000 88 2123 74 71 1544.5700000000 1545.7100000000 1.1400000000 179 907 2.0000000000 1 1 1545.2400000000 149.8028169014 71 100 149.8028169014 False False 193 180 83 128 194 255 177 459 88 71 77 137 149 109 130 217 182 85 93 112 381 99 164 72 207 175 161 121 131 98 100 118 90 177 167 81 66 137 62 76 140 66 90 83 103 119 84 97 132 109 78 115 74 149 56 332 181 207 175 163 104 376 312 237 505 270 75 115 99 60 128 2124 1554.2600000000 88 2124 22 21 1553.6000000000 1554.9500000000 1.3500000000 184 828 4.0000000000 1 1 1554.2600000000 135.0952380952 21 100 135.0952380952 False False 53 509 69 71 53 64 302 65 244 80 63 57 55 75 65 65 61 62 261 483 80 2125 1568.1800000000 88 2125 6 5 1567.8300000000 1568.4800000000 0.6500000000 189 7099 1.0000000000 1 1 1568.1800000000 64.4000000000 5 50 64.4000000000 False False 50 64 75 60 73 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 2126 1571.6100000000 88 2126 91 86 1570.5500000000 1573.1400000000 2.5900000000 191 1052 0.9019607843 34 51 1571.5100000000 286.7655374856 86 100 741.6162790697 False False 416 448 1051 549 1092 1427 254 1164 2181 1726 783 562 1157 343 995 69 220 544 2448 942 452 326 1181 1090 765 830 1153 353 133 612 997 295 900 97 310 935 405 420 323 1185 424 768 202 656 1187 762 193 847 1233 440 1193 2039 1568 439 438 87 444 472 693 103 595 167 345 385 1189 1227 731 1229 363 308 333 202 518 762 958 288 1525 552 155 380 1663 587 544 176 1917 1359 2127 1583.5400000000 88 2127 27 25 1583.2300000000 1583.9500000000 0.7200000000 197 1044 19.0000000000 1 1 1583.5400000000 180.3600000000 25 100 180.3600000000 False False 186 159 193 53 121 266 240 224 103 119 269 152 192 343 191 122 200 153 282 163 181 112 272 157 56 2128 1601.5400000000 88 2128 68 59 1600.9000000000 1603.3600000000 2.4600000000 206 933 0.2500000000 6 24 1601.6000000000 1054.3444743549 59 100 365.6271186440 False False 127 69 123 66 191 847 921 287 1144 116 93 124 110 407 902 198 1256 65 71 376 100 494 79 243 103 1490 119 290 68 565 1474 916 162 80 1427 733 1468 103 143 58 59 122 84 95 420 69 91 115 171 222 249 64 75 476 65 682 790 57 58 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 2129 1608.2600000000 88 2129 5 5 1607.6300000000 1608.6700000000 1.0400000000 208 915 0.7000000000 17 20 1608.3000000000 141.4027193790 5 100 305.6000000000 False False 398 615 256 124 135 2130 1613.4600000000 88 2130 42 40 1612.5100000000 1614.3300000000 1.8200000000 210 1015 3.0000000000 1 1 1613.4600000000 248.9000000000 40 100 248.9000000000 False False 233 70 98 358 273 71 131 418 325 144 428 361 74 59 265 153 387 144 128 370 371 467 353 468 79 520 355 352 96 66 123 77 364 66 54 289 278 168 472 448 2131 1629.1400000000 88 2131 45 45 1628.5700000000 1629.9400000000 1.3700000000 220 1259 0.8400000000 80 125 1629.1000000000 1141.9684982524 45 100 1228.1555555555 False False 1653 355 296 2228 2450 1339 288 3130 2858 989 64 269 3007 133 79 312 1209 211 596 3614 1825 783 143 3490 2488 2451 318 293 257 3611 211 58 889 168 234 2785 145 76 155 2233 1476 1309 608 3730 451 2132 1634.0000000000 88 2132 5 5 1633.2800000000 1634.3900000000 1.1100000000 222 7092 0.6666666666 1 3 1634.0000000000 521.0636189405 5 100 729.8000000000 False False 1300 551 755 358 685 2133 1639.7900000000 88 2133 9 5 1639.1500000000 1641.3900000000 2.2400000000 225 7091 0.6666666666 2 3 1639.7900000000 121.8321431149 5 100 162.0000000000 False False 270 186 123 83 148 2134 1645.5100000000 88 2134 16 16 1645.1200000000 1645.7800000000 0.6600000000 228 1349 0.1754385964 15 57 1645.4500000000 158.9041194772 16 100 219.7500000000 False False 131 900 140 89 75 66 174 239 63 120 231 230 241 168 559 90 2135 1663.6900000000 88 2135 5 5 1663.6700000000 1663.9000000000 0.2300000000 236 1145 0.7777777777 30 63 1663.6800000000 1364.2011218369 5 100 2191.2000000000 False False 2730 1803 1343 2074 3006 2136 1666.9800000000 88 2136 52 50 1666.2600000000 1669.5200000000 3.2600000000 236 1137 0.5625000000 43 48 1666.8900000000 1332.8810478825 50 100 821.9200000000 False False 162 121 66 179 2249 3028 214 152 1311 213 309 342 2235 3142 59 580 170 1348 296 152 1627 1325 79 1207 3823 3134 179 131 70 3183 999 3231 153 282 83 66 213 209 111 70 312 66 85 129 754 81 1889 88 1091 98 2137 1683.1200000000 88 2137 15 11 1682.6300000000 1683.9200000000 1.2900000000 242 7094 0.4000000000 5 5 1683.0600000000 100.0000000000 11 67 66.3636363636 False False 57 55 85 75 76 52 78 61 66 66 59 2138 1700.8400000000 88 2138 9 8 1700.5000000000 1701.4700000000 0.9700000000 248 1527 0.4285714285 15 21 1700.6400000000 114.8908235592 8 100 123.0000000000 False False 192 183 125 53 69 121 189 52 2139 1706.7400000000 88 2139 5 5 1706.2800000000 1707.0300000000 0.7500000000 250 7095 1.0000000000 1 1 1706.7400000000 66.6000000000 5 40 66.6000000000 False False 64 66 80 68 55 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 2140 1709.8700000000 88 2140 92 92 1709.3300000000 1710.3300000000 1.0000000000 251 1469 0.9791666666 40 48 1709.8600000000 182.9047631087 92 100 468.8586956521 False True 369 533 510 488 418 652 716 685 797 159 606 724 655 402 374 144 330 599 931 831 592 248 676 654 714 92 108 876 462 415 255 71 381 613 324 427 631 341 370 398 985 398 536 160 434 924 601 73 260 586 410 77 541 896 694 392 504 407 258 512 535 652 264 333 187 356 71 523 567 970 204 612 487 351 364 257 124 529 132 752 579 141 622 393 494 653 463 397 169 938 496 301 2141 1713.3800000000 88 2141 5 5 1713.2100000000 1713.7700000000 0.5600000000 252 5463 1.0000000000 2 2 1713.4300000000 100.0000000000 5 100 117.6000000000 False False 135 87 92 104 170 2142 1722.6000000000 88 2142 24 23 1722.2100000000 1723.2600000000 1.0500000000 256 1419 5.6000000000 1 5 1722.6700000000 600.0959429678 23 100 1328.2173913043 False False 77 10266 72 116 119 4610 64 3577 60 58 131 168 63 83 141 147 54 63 2882 7522 101 107 68 2143 1726.7200000000 88 2143 17 14 1725.9000000000 1727.0000000000 1.1000000000 257 7093 1.0000000000 2 2 1726.7300000000 100.0000000000 14 83 75.2857142857 False False 82 83 87 68 69 71 73 57 89 59 92 84 72 68 2144 1733.1900000000 88 2144 17 17 1732.6500000000 1733.8600000000 1.2100000000 259 1826 27.0000000000 1 1 1733.1900000000 625.1764705882 17 100 625.1764705882 False False 2373 59 67 77 1541 75 1781 75 69 62 69 69 63 1438 2693 59 58 2145 1747.9200000000 88 2145 81 72 1746.7000000000 1750.4800000000 3.7800000000 265 7104 1.0000000000 1 1 1747.9200000000 144.2916666666 72 100 144.2916666666 False False 115 98 66 89 98 184 147 95 506 123 192 66 153 144 91 84 272 97 90 111 149 263 110 186 123 222 218 113 117 141 108 275 131 171 414 162 90 74 152 77 208 266 383 110 120 105 75 68 116 93 137 108 191 109 73 96 127 88 82 110 51 157 217 59 102 81 180 65 67 300 193 135 2146 1755.0200000000 88 2146 18 16 1753.9100000000 1755.5700000000 1.6600000000 269 1691 0.5000000000 2 4 1755.0500000000 102.1800401543 16 100 80.1250000000 False False 87 60 53 120 83 77 60 80 123 69 63 61 109 74 70 93 2147 1776.2300000000 88 2147 14 9 1775.0600000000 1777.2300000000 2.1700000000 276 1612 1.4000000000 6 10 1776.5000000000 206.1938099885 9 100 399.0000000000 False False 922 61 531 455 60 76 605 54 827 2148 1790.9200000000 88 2148 57 51 1790.1600000000 1791.9100000000 1.7500000000 280 2231 30.0000000000 1 1 1790.9200000000 1297.2745098039 51 100 1297.2745098039 False False 152 246 190 447 411 16150 81 81 223 109 127 67 190 95 9899 164 219 9608 105 205 58 89 180 183 99 195 74 227 85 68 104 110 135 67 62 357 139 269 231 494 166 58 68 95 9035 62 14056 105 128 280 113 2149 1793.4200000000 88 2149 8 7 1793.0600000000 1793.6900000000 0.6300000000 280 2232 5.5000000000 2 2 1793.3600000000 100.0000000000 7 67 173.7142857142 False False 225 165 76 279 166 91 214 2150 1800.0600000000 88 2150 14 14 1799.4400000000 1800.3300000000 0.8900000000 283 2158 1.0000000000 4 4 1800.0300000000 176.3554285964 14 100 108.2142857142 False False 61 166 125 86 60 64 293 164 60 55 72 106 74 129 2151 1804.6300000000 88 2151 88 88 1803.2600000000 1806.0800000000 2.8200000000 284 2051 0.8278688524 70 122 1804.6200000000 908.5776449863 88 100 2903.5000000000 False False 5314 5417 2268 5870 1088 4415 555 2073 3596 844 1006 4578 580 3136 826 3488 6586 5355 905 6676 5771 2949 2623 1166 2125 600 852 4650 780 2457 585 4626 2518 2702 6431 2630 4134 1621 4481 2208 5949 1144 1835 2414 1521 765 2726 1995 956 5006 1838 723 882 6154 1611 2869 5417 5969 4907 2692 1283 2304 5349 486 1047 6970 894 4375 5401 4180 3341 2435 1624 5004 410 6024 919 1088 6316 309 5370 724 4519 838 1805 616 821 3198 2152 1813.6000000000 88 2152 88 88 1811.8800000000 1814.4700000000 2.5900000000 287 1906 2.5000000000 6 6 1814.7000000000 100.0000000000 88 100 2799.6818181818 False False 2497 1734 1696 4320 4907 3085 4333 2906 3387 199 3146 4134 3174 2682 4682 269 4056 4175 2889 4242 4853 2122 2983 3000 3013 217 2715 3730 4777 1252 149 2136 3090 176 4999 4010 1477 3168 1671 2921 2113 3199 1160 3086 2809 2697 2490 3477 4366 4889 2747 2887 2772 2305 4194 178 5254 4782 3711 224 747 989 2098 5422 4873 3930 5138 2042 1704 2606 1703 1887 64 2148 90 2638 5234 285 2781 4940 4200 3260 2606 3182 1395 2724 3210 164 2153 1816.3900000000 88 2153 27 27 1815.3500000000 1817.9300000000 2.5800000000 287 1907 25.0000000000 1 1 1816.3900000000 3111.8518518518 27 100 3111.8518518518 False False 3118 4465 3748 2258 2800 4026 2891 3094 402 2124 2129 2842 2699 2736 3338 2468 3600 4383 3096 2675 3040 3340 4864 2148 4246 4728 2762 2154 1835.6300000000 88 2154 5 5 1835.5700000000 1835.8200000000 0.2500000000 294 1829 0.7282608695 40 92 1835.6200000000 426.0430687889 5 100 803.4000000000 False False 1441 637 552 265 1122 2155 1840.2200000000 88 2155 81 71 1839.2000000000 1841.1700000000 1.9700000000 296 2592 3.4285714285 7 7 1840.2200000000 100.0000000000 71 100 191.5915492957 False False 183 107 136 81 126 199 172 116 1937 66 199 168 98 67 136 131 174 128 148 112 90 165 643 196 145 131 56 522 64 184 83 177 305 66 56 102 461 221 102 121 77 155 85 54 281 187 124 122 66 83 97 140 324 119 102 181 95 58 70 209 108 106 1234 135 61 176 239 63 330 88 60 2156 1848.2400000000 88 2156 5 5 1847.8800000000 1848.5500000000 0.6700000000 301 2500 0.7187500000 6 32 1848.2400000000 1964.4588560693 5 100 3319.4000000000 False False 6330 1691 2007 1268 5301 2157 1850.9600000000 88 2157 89 86 1850.2700000000 1851.8000000000 1.5300000000 301 2495 0.4640000000 31 125 1851.0500000000 9653.4926658754 86 100 1671.6046511627 False False 2417 467 230 197 295 825 229 907 364 344 78 2823 393 413 275 67 68 7717 4450 65 359 1127 563 3744 1084 2498 98 100 538 135 162 12227 217 101 10959 1747 586 273 12486 280 8653 159 10085 866 405 299 917 234 89 2213 8730 5062 398 547 320 97 125 382 282 229 79 403 253 364 6733 175 566 297 408 325 221 147 586 1172 2953 216 541 91 67 5897 2125 215 223 7081 417 203 2158 1856.4300000000 88 2158 7 7 1856.0700000000 1856.5300000000 0.4600000000 303 7105 1.0000000000 1 1 1856.4300000000 79.4285714285 7 67 79.4285714285 False False 87 90 65 76 90 74 74 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 2159 1860.4800000000 88 2159 78 77 1859.7500000000 1861.1000000000 1.3500000000 304 2385 0.4844720496 31 161 1860.5200000000 5346.6754721960 77 100 1238.8181818181 False False 1516 295 100 141 191 476 104 525 148 1614 221 1740 247 259 157 5300 2693 57 201 784 339 2508 1251 1562 318 774 73 8086 114 6969 1130 382 160 7860 139 5495 86 6788 506 252 151 539 117 1268 5304 3480 209 350 226 61 175 172 136 229 144 205 4335 150 296 134 223 183 139 78 309 1051 1797 144 1897 279 3708 1332 148 84 4424 234 117 2160 1866.2900000000 88 2160 12 9 1865.8400000000 1867.1200000000 1.2800000000 305 2332 13.5714285714 4 7 1865.9800000000 663.5542116036 9 100 1692.4444444444 False False 112 60 3554 3027 1691 57 76 2445 4210 2161 1872.2300000000 88 2161 5 5 1872.2000000000 1872.6500000000 0.4500000000 307 2298 13.0000000000 3 3 1871.8100000000 100.0000000000 5 100 355.4000000000 False False 396 320 264 334 463 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 2162 1876.7900000000 88 2162 87 82 1874.7000000000 1877.6000000000 2.9000000000 308 3174 0.7454545454 36 55 1876.8000000000 5398.4994141553 82 100 948.7804878048 False False 753 239 170 98 177 423 371 538 231 2725 167 77 1311 134 184 126 64 3233 2013 53 135 316 449 1528 1723 1154 67 183 200 1197 182 6284 255 71 5546 698 178 134 6492 112 4568 3730 342 198 88 589 117 961 3649 1493 120 281 216 66 65 247 214 133 113 353 195 3770 75 332 122 162 165 83 457 1881 1510 312 2934 249 145 2948 997 155 81 3179 212 302 2163 1881.7800000000 88 2163 46 45 1881.1800000000 1882.2700000000 1.0900000000 311 3064 0.4814814814 26 81 1881.8200000000 1415.5820697074 45 100 431.1333333333 False False 838 77 214 112 189 765 80 52 1715 1262 68 262 218 505 260 71 123 625 193 55 282 303 241 135 253 1509 1650 74 116 55 56 127 1566 60 127 56 125 990 118 86 1122 691 174 1689 112 2164 1883.8600000000 88 2164 12 10 1883.2800000000 1884.3400000000 1.0600000000 311 3119 3.0000000000 1 1 1883.8600000000 164.6000000000 10 100 164.6000000000 False False 263 86 195 103 223 53 64 61 355 243 2165 1893.6400000000 88 2165 31 31 1893.0800000000 1894.2600000000 1.1800000000 313 3330 4.0000000000 2 2 1893.6400000000 123.2208071305 31 100 124.5483870967 False False 330 111 87 120 136 94 73 119 55 53 156 57 71 184 103 94 67 592 56 127 488 67 50 62 60 78 58 93 64 69 87 2166 1897.3100000000 88 2166 28 28 1896.7900000000 1897.9700000000 1.1800000000 314 3376 17.0000000000 1 1 1897.3100000000 281.5357142857 28 100 281.5357142857 False False 97 339 143 376 219 160 208 115 197 727 672 71 753 533 383 59 98 434 122 67 454 58 232 199 369 348 101 349 2167 1899.8900000000 88 2167 74 62 1899.2000000000 1900.8700000000 1.6700000000 314 7100 1.0000000000 1 1 1899.8900000000 84.7903225806 62 100 84.7903225806 False False 57 59 68 77 67 133 86 125 139 90 74 98 123 103 121 89 95 73 69 80 72 131 71 127 53 65 114 98 83 91 83 91 66 93 73 82 71 59 89 113 63 59 90 74 73 87 110 67 57 74 68 93 64 67 70 102 87 88 68 73 85 87 2168 1905.7600000000 88 2168 29 25 1904.6900000000 1906.3600000000 1.6700000000 315 7103 1.0000000000 1 2 1905.7100000000 110.5144144998 25 67 87.4000000000 False False 77 170 79 60 70 153 100 78 113 63 123 60 82 145 59 75 68 73 69 64 55 89 137 60 63 2169 1909.0600000000 88 2169 26 24 1908.7500000000 1909.7800000000 1.0300000000 315 3385 1.7500000000 1 8 1909.2200000000 832.1152913829 24 100 661.2916666666 False False 3212 141 71 192 122 4726 243 1832 105 67 145 102 124 234 174 207 225 188 1100 81 2178 90 150 162 2170 1911.2800000000 88 2170 6 5 1911.1200000000 1911.7800000000 0.6600000000 315 3395 1.5000000000 4 4 1911.3200000000 100.0000000000 5 80 108.4000000000 False False 192 77 63 129 81 2171 1917.1800000000 88 2171 13 9 1916.1300000000 1918.5600000000 2.4300000000 316 7102 1.0000000000 1 1 1917.1800000000 200.7777777777 9 100 200.7777777777 False False 362 134 284 235 79 71 120 176 346 2172 1920.9100000000 88 2172 40 34 1920.1200000000 1921.9200000000 1.8000000000 316 2729 4.0000000000 2 2 1920.9200000000 100.0000000000 34 100 150.2647058823 False False 274 121 73 54 89 88 98 203 103 150 83 58 107 198 100 136 107 227 75 109 711 71 174 799 70 81 65 124 121 122 60 128 76 54 2173 1927.9800000000 88 2173 13 13 1927.2200000000 1928.8200000000 1.6000000000 322 2782 0.5833333333 21 24 1927.8200000000 158.1764727691 13 67 119.8461538461 False False 169 67 81 57 60 70 91 67 64 310 98 365 59 2174 1932.7100000000 88 2174 69 69 1931.9800000000 1933.4800000000 1.5000000000 323 2987 2.0000000000 1 1 1932.7100000000 180.1739130434 69 100 180.1739130434 False False 269 119 173 122 504 148 235 198 102 157 178 217 177 178 95 144 245 166 56 138 124 194 219 129 76 162 196 362 256 143 243 161 350 205 227 294 63 212 120 288 245 339 204 296 83 81 149 181 134 60 278 119 151 260 224 134 101 148 69 57 93 97 127 274 244 138 272 153 76 2175 1937.4800000000 88 2175 20 18 1936.7400000000 1938.0900000000 1.3500000000 326 7101 1.0000000000 1 1 1937.4800000000 200.1111111111 18 100 200.1111111111 False False 244 389 225 135 355 85 70 94 79 554 226 247 92 88 301 62 184 172 2176 1940.2100000000 88 2176 85 82 1938.8600000000 1940.7500000000 1.8900000000 326 2829 8.0000000000 1 1 1940.2100000000 698.2682926829 82 100 698.2682926829 False False 224 171 137 845 508 338 678 1169 255 292 1271 862 597 352 664 66 203 1025 1434 429 282 305 1181 1035 1728 287 2039 187 327 172 253 2214 316 1787 97 793 168 3219 177 1563 175 1970 1657 973 387 1370 664 730 2326 1289 1435 143 913 423 204 1643 110 55 91 168 384 815 379 631 144 186 531 190 176 476 273 645 222 500 255 243 1071 289 726 199 1640 907 2177 1945.4900000000 88 2177 93 83 1944.0500000000 1947.1000000000 3.0500000000 327 3008 0.3750000000 4 24 1945.1400000000 901.7571663223 83 100 315.4698795180 False False 142 255 396 321 291 639 77 146 545 1930 298 509 210 356 171 218 325 114 164 313 147 145 67 126 1595 334 111 385 1212 140 147 311 134 81 116 144 261 156 129 212 289 181 162 115 370 375 80 69 72 199 103 168 276 239 238 123 606 93 322 72 366 87 360 753 250 169 147 242 92 167 1449 140 2769 224 94 205 138 75 218 78 118 276 242 2178 1959.7400000000 88 2178 24 23 1959.1200000000 1960.5200000000 1.4000000000 332 5909 0.0909090909 5 33 1959.7400000000 181.7467554464 23 80 130.0869565217 False False 79 81 59 400 213 65 200 52 65 155 108 100 307 171 66 180 58 77 55 60 78 157 206 2179 1978.5200000000 88 2179 42 35 1977.7000000000 1979.1800000000 1.4800000000 336 3720 2.0000000000 1 1 1978.5200000000 91.8000000000 35 100 91.8000000000 False False 82 72 93 84 106 86 96 100 108 62 134 122 60 75 94 89 211 213 69 104 78 64 94 78 75 83 68 86 89 83 72 74 69 84 56 2180 1984.1600000000 88 2180 5 5 1984.0400000000 1984.4900000000 0.4500000000 338 3740 0.9551282051 76 156 1984.1200000000 868.7001384424 5 100 1237.6000000000 False False 1617 1191 712 817 1851 2181 1987.1200000000 88 2181 7 7 1986.7800000000 1987.7700000000 0.9900000000 338 3751 7.0000000000 1 1 1987.1200000000 76.7142857142 7 50 76.7142857142 False False 101 53 58 80 100 62 83 2182 1997.4800000000 88 2182 72 68 1996.6100000000 1998.9500000000 2.3400000000 341 3844 1.0000000000 1 7 1997.3200000000 189.0258716610 68 100 168.5000000000 False False 116 316 163 146 201 218 255 162 554 188 59 119 134 409 144 99 287 86 202 205 176 124 184 195 101 148 159 129 159 68 89 339 157 63 264 124 180 114 272 278 127 154 71 94 230 243 384 66 172 164 149 164 63 63 112 67 146 180 112 68 222 249 69 165 121 58 219 140 2183 2045.8600000000 88 2183 54 47 2044.6500000000 2047.3000000000 2.6500000000 359 6963 1.0000000000 1 2 2045.7800000000 103.4802381055 47 80 84.4468085106 False False 85 61 128 58 96 83 180 104 88 87 51 66 101 94 78 54 109 72 53 77 55 114 83 139 93 85 87 88 70 113 65 63 70 75 103 60 62 86 54 63 87 66 82 141 91 61 88 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 2184 2079.0900000000 88 2184 88 88 2078.4000000000 2080.7200000000 2.3200000000 374 3443 0.7272727272 55 99 2079.0900000000 340.1889223944 88 100 1804.9659090909 False False 899 737 3472 1052 5122 6913 1110 1810 6255 3775 1163 1509 894 808 5739 338 987 1673 1979 1295 1261 535 1756 1291 1627 3423 1953 753 364 2641 3451 1171 1976 133 1144 1817 588 1191 568 3081 782 1346 344 1858 2419 1131 662 1344 6535 840 2101 1630 2011 905 1091 222 783 1041 1352 277 3447 696 767 449 6674 1327 6336 5231 664 1057 879 417 125 1166 1268 966 1545 3970 1793 388 832 1406 541 1006 295 2051 6405 208 2185 2091.7500000000 88 2185 54 48 2090.9800000000 2092.6900000000 1.7100000000 378 3587 0.6000000000 3 5 2091.7500000000 100.0000000000 48 100 109.9375000000 False False 83 57 66 84 84 101 102 239 71 124 72 62 63 112 158 78 74 164 116 188 80 175 53 124 56 255 157 120 85 63 186 150 105 61 70 90 95 96 146 82 62 103 55 230 132 64 208 76 2186 2098.9400000000 88 2186 29 25 2098.2000000000 2100.2000000000 2.0000000000 380 3645 0.6307692307 32 65 2098.4600000000 849.6906394387 25 100 286.2800000000 False False 64 152 98 1197 95 114 55 72 76 931 65 743 80 59 61 82 76 97 77 85 93 122 819 1787 57 2187 2112.7400000000 88 2187 22 17 2111.5000000000 2113.9100000000 2.4100000000 384 6962 1.0000000000 1 1 2112.7400000000 70.1764705882 17 50 70.1764705882 False False 66 69 85 64 94 61 60 58 86 87 57 60 63 98 66 51 68 2188 2136.3700000000 88 2188 49 43 2134.7100000000 2137.1000000000 2.3900000000 394 4425 4.0000000000 3 6 2136.1700000000 232.1754619137 43 100 180.1162790697 False False 105 152 67 742 62 150 75 119 162 123 69 116 72 79 183 497 103 485 171 131 146 98 281 142 158 171 80 103 107 136 100 58 89 99 142 97 57 92 558 1068 79 82 139 2189 2142.2900000000 88 2189 73 73 2141.5600000000 2144.3400000000 2.7800000000 395 4300 0.9328859060 70 149 2142.3100000000 3063.8645463923 73 100 2696.9041095890 False False 619 3871 679 6286 519 1404 3110 2185 1104 7719 1064 542 1114 5195 6779 2136 923 5310 247 1748 2093 7906 1946 3813 619 997 7483 6451 6429 423 1056 4062 8202 5219 6673 205 7340 2177 1160 333 2986 864 5033 1999 1843 2386 5396 2176 5154 5481 6402 593 471 4911 1355 951 943 1512 4331 651 149 343 1407 107 824 278 4380 1335 408 944 174 2299 1647 2190 2158.9400000000 88 2190 9 8 2158.5700000000 2159.7800000000 1.2100000000 400 4272 0.8750000000 8 8 2159.0200000000 100.0000000000 8 100 86.1250000000 False False 55 115 53 69 133 68 66 130 2191 2171.6300000000 88 2191 9 8 2171.0700000000 2171.8800000000 0.8100000000 401 4252 4.0000000000 1 1 2171.6300000000 105.7500000000 8 100 105.7500000000 False False 72 127 58 144 139 120 97 89 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 2192 2192.9300000000 88 2192 6 6 2192.6800000000 2193.1600000000 0.4800000000 409 6317 0.5000000000 14 20 2192.8800000000 198.1262521142 6 100 318.1666666666 False False 269 379 754 61 176 270 2193 2200.0000000000 88 2193 97 79 2198.3700000000 2201.0000000000 2.6300000000 411 6961 0.5000000000 1 4 2200.0400000000 198.9813984266 79 100 90.8734177215 False False 87 68 67 77 149 70 77 117 91 60 163 56 98 81 81 127 98 140 125 93 84 70 70 56 84 87 104 107 55 60 70 104 74 64 88 71 139 90 70 76 104 147 92 85 106 72 63 94 128 180 96 71 70 93 75 90 74 83 72 93 112 101 79 90 75 85 76 129 100 112 104 72 81 80 68 60 75 165 79 2194 2244.7600000000 88 2194 88 79 2242.0900000000 2245.7100000000 3.6200000000 427 3954 7.0000000000 1 1 2244.7600000000 282.5569620253 79 100 282.5569620253 False False 118 232 181 770 154 264 81 353 435 200 690 232 121 276 103 397 728 334 211 579 138 398 266 430 82 271 362 130 128 375 559 336 125 200 197 620 192 318 116 407 321 194 50 125 349 170 636 332 264 353 292 287 80 683 579 906 65 240 120 186 274 250 204 302 229 231 111 79 151 87 268 156 439 236 117 204 329 252 62 2195 2266.2300000000 88 2195 8 8 2265.0300000000 2267.5500000000 2.5200000000 432 3929 0.4444444444 6 9 2265.8100000000 100.0000000000 8 60 92.2500000000 False False 83 63 79 57 83 56 60 257 2196 2286.1900000000 88 2196 61 61 2284.7400000000 2288.8000000000 4.0600000000 438 4067 0.9178082191 61 146 2286.2100000000 849.2987894398 61 100 3869.8360655737 False False 4050 2586 3684 3598 5644 5086 6219 3178 2806 4742 6449 5783 3178 1702 4311 3479 6735 64 7122 2013 756 6465 4007 5190 2612 2889 2681 7295 3577 5489 1026 6123 6433 6111 1738 2639 3238 6826 7035 7118 3541 1320 3146 3021 4328 630 3116 5831 2896 1866 924 1771 1588 5173 1963 2492 6738 2545 5112 832 5550 2197 2291.2300000000 88 2197 63 63 2289.6100000000 2293.3100000000 3.7000000000 438 4062 0.8023255813 47 86 2291.2600000000 2512.9243650235 63 100 737.5238095238 False False 712 316 387 421 156 836 547 1496 351 299 532 3185 1208 299 162 526 402 1133 69 1514 237 91 883 438 738 508 368 319 1967 418 698 128 816 1750 967 207 259 356 1522 2767 3536 425 155 355 337 450 354 1324 321 252 104 183 158 91 965 163 216 280 1987 445 680 108 3587 2198 2301.7200000000 88 2198 21 18 2301.0100000000 2302.5600000000 1.5500000000 440 4647 0.3392857142 50 112 2301.7300000000 611.3371588666 18 100 251.6111111111 False False 149 75 291 528 272 96 108 103 110 71 475 619 221 239 382 82 68 640 2199 2341.8200000000 88 2199 5 5 2341.6400000000 2342.0700000000 0.4300000000 457 4627 13.0000000000 1 1 2341.8200000000 146.4000000000 5 100 146.4000000000 False False 163 152 69 110 238 2200 2359.6000000000 88 2200 65 61 2358.4300000000 2360.6900000000 2.2600000000 463 4758 4.0000000000 1 1 2359.6000000000 108.9508196721 61 100 108.9508196721 False False 108 53 130 85 67 126 89 74 116 197 58 86 105 133 175 173 152 124 198 104 129 88 76 82 160 86 114 53 167 71 73 117 140 93 59 110 169 295 101 81 63 87 112 108 81 56 82 88 148 71 101 116 95 66 103 142 76 61 196 88 89 2201 2408.7100000000 88 2201 5 5 2408.4200000000 2409.4100000000 0.9900000000 481 6953 1.0000000000 1 1 2408.7100000000 152.2000000000 5 100 152.2000000000 False False 157 176 153 100 175 2202 2458.0100000000 88 2202 10 8 2457.0300000000 2459.0900000000 2.0600000000 492 6954 1.0000000000 2 2 2458.1900000000 100.0000000000 8 100 147.5000000000 False False 146 55 59 83 247 150 105 335 2203 2515.1000000000 88 2203 11 9 2514.4400000000 2515.9100000000 1.4700000000 510 4608 0.2187500000 29 32 2515.3500000000 130.0575300591 9 67 109.6666666666 False False 154 144 53 111 116 77 124 126 82 2204 2550.6000000000 88 2204 13 10 2550.0200000000 2551.6900000000 1.6700000000 517 6959 0.6666666666 1 3 2550.6000000000 117.9276695798 10 100 87.0000000000 False False 80 72 95 89 88 117 66 114 81 68 2205 2586.5700000000 88 2205 5 5 2586.3400000000 2587.4600000000 1.1200000000 527 6960 1.0000000000 1 1 2586.5700000000 63.4000000000 5 17 63.4000000000 False False 77 77 56 53 54 2206 2604.8800000000 88 2206 88 75 2603.3800000000 2607.1900000000 3.8100000000 530 6160 0.4444444444 7 9 2604.8800000000 176.6893253794 75 100 124.7866666666 False False 172 112 59 56 260 158 138 277 201 70 234 164 119 102 168 90 135 232 96 110 183 72 90 163 87 74 76 215 62 161 76 50 102 76 229 243 58 128 120 233 64 117 96 193 70 234 111 118 67 116 79 74 116 127 80 64 117 134 143 86 129 76 91 86 66 82 213 205 132 123 61 78 214 87 59 2207 2621.6100000000 88 2207 103 88 2619.5300000000 2625.2100000000 5.6800000000 531 5011 53.0000000000 1 1 2621.6100000000 5903.7386363636 88 100 5903.7386363636 False False 5988 5343 3074 5942 5837 8547 8746 8384 7282 1128 8897 5168 7916 6430 8470 3579 4261 8299 8873 8060 6704 3217 8976 8523 9015 707 8489 3620 6104 4847 522 2729 9304 1525 6399 8680 3637 8474 3314 5662 6139 8569 2054 8614 5982 8991 3721 8106 7261 6220 7559 9440 8962 5690 7232 2214 8151 5620 5683 2722 2648 2901 4599 8259 8603 8432 8466 6738 3500 4820 3813 2810 946 4603 763 6849 8611 1732 7246 6400 5363 8748 3456 8689 1649 8650 8655 1978 2208 2701.0700000000 88 2208 20 20 2700.4000000000 2701.9300000000 1.5300000000 556 4898 3.0000000000 1 1 2701.0700000000 99.0500000000 20 100 99.0500000000 False False 53 124 104 77 96 115 62 133 81 80 126 89 90 59 82 147 131 53 196 83 2209 2705.6900000000 88 2209 6 6 2704.5100000000 2706.0800000000 1.5700000000 557 6993 3.0000000000 1 1 2705.6900000000 75.0000000000 6 17 75.0000000000 False False 94 78 75 61 77 65 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 2210 2716.5900000000 88 2210 5 5 2716.0700000000 2716.9300000000 0.8600000000 561 4902 0.8550724637 92 138 2716.5000000000 358.4893026830 5 100 353.0000000000 False False 333 233 276 194 729 2211 2722.1000000000 88 2211 7 7 2721.8300000000 2722.3200000000 0.4900000000 562 4828 0.5172413793 48 87 2722.0400000000 293.0534408694 7 100 234.0000000000 False False 318 227 159 68 57 244 565 2212 2789.9000000000 88 2212 92 83 2787.2400000000 2792.9700000000 5.7300000000 576 5263 3.0000000000 1 1 2789.9000000000 190.3614457831 83 100 190.3614457831 False False 304 143 91 421 269 238 211 475 385 97 185 257 250 232 108 234 307 125 231 352 116 153 229 118 163 356 95 97 67 63 262 106 169 90 457 446 115 218 127 457 99 97 126 141 64 69 112 322 120 425 188 237 59 205 138 107 150 211 119 101 162 315 200 68 153 74 84 206 105 93 163 114 97 388 403 220 205 78 66 67 425 124 81 2213 2800.2800000000 88 2213 44 38 2798.8500000000 2802.7400000000 3.8900000000 578 7004 0.4000000000 2 5 2800.0000000000 128.1706660608 38 100 79.8421052631 False False 65 96 86 64 59 107 58 62 51 72 55 80 95 82 99 67 120 87 64 68 63 89 216 77 82 53 87 101 87 65 66 69 71 72 91 83 69 56 2214 2807.2000000000 88 2214 5 5 2806.5200000000 2807.6100000000 1.0900000000 579 5275 7.3333333333 1 3 2806.8600000000 110.6859001745 5 100 175.6000000000 False False 239 89 86 128 336 2215 2809.3800000000 88 2215 16 14 2808.8000000000 2810.9400000000 2.1400000000 579 5265 0.3478260869 18 23 2809.4600000000 153.6833373382 14 83 85.3571428571 False False 63 84 103 81 65 65 61 175 62 86 89 76 96 89 2216 2820.0500000000 88 2216 6 6 2818.9500000000 2821.0400000000 2.0900000000 581 6979 1.0000000000 1 1 2820.0500000000 76.6666666666 6 33 76.6666666666 False False 94 74 89 77 73 53 2217 2833.1500000000 88 2217 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 115 162 2833.0900000000 382.9363551556 5 100 586.8000000000 False False 591 337 387 319 1300 2218 2866.2900000000 88 2218 5 5 2866.0200000000 2866.6100000000 0.5900000000 593 5207 18.0000000000 1 1 2866.2900000000 108.0000000000 5 100 108.0000000000 False False 105 55 62 85 233 2219 3199.7400000000 88 2219 8 8 3199.1400000000 3200.3900000000 1.2500000000 663 6978 1.0000000000 1 1 3199.7400000000 59.1250000000 8 33 59.1250000000 False False 68 64 54 57 50 56 52 72 2220 3345.6700000000 88 2220 21 19 3344.6600000000 3347.0500000000 2.3900000000 697 5137 0.6800000000 14 25 3345.6700000000 234.8756651759 19 100 134.4210526315 False False 77 301 138 85 67 139 55 73 170 75 93 140 150 81 89 70 134 505 112 2221 3600.1000000000 88 2221 10 7 3598.4500000000 3600.5800000000 2.1300000000 769 6982 1.0000000000 1 1 3600.1000000000 77.0000000000 7 33 77.0000000000 False False 58 86 66 86 77 108 58 2222 984.7100000000 89 2222 31 29 984.0200000000 985.2100000000 1.1900000000 1 6981 1.0000000000 1 2 984.4800000000 342.0377075834 29 67 179.8275862068 False False 50 169 212 146 173 197 187 172 201 203 180 202 75 93 160 187 187 133 227 176 196 119 180 184 231 448 155 288 84 2223 989.4200000000 89 2223 71 59 988.5700000000 991.1900000000 2.6200000000 1 6980 1.0000000000 1 1 989.4200000000 158.8644067796 59 100 158.8644067796 False False 195 104 131 228 72 268 104 74 144 182 100 138 104 128 309 127 115 60 80 274 103 166 67 108 137 209 141 69 126 196 56 240 66 203 271 220 223 108 94 187 224 310 128 218 93 62 243 133 109 78 95 292 283 276 116 139 360 212 75 2224 992.6300000000 89 2224 13 11 992.1000000000 993.0600000000 0.9600000000 4 6972 1.0000000000 1 1 992.6300000000 297.6363636363 11 100 297.6363636363 False False 106 1015 50 570 563 92 66 81 160 182 389 2225 999.6000000000 89 2225 120 94 998.4400000000 1004.7500000000 6.3100000000 6 6973 1.0000000000 1 1 999.6000000000 4805.3617021276 94 100 4805.3617021276 False False 6077 6350 3923 1856 1484 5295 317 4803 7306 41988 1681 729 1559 2751 1957 5344 4670 939 1770 5873 5476 3214 2507 3387 1876 418 26438 1947 4546 478 2746 33062 7386 2111 4415 4681 2559 4448 4252 4041 1648 4931 1965 2021 2569 1270 1286 437 3116 4020 643 398 1375 1731 1612 1288 4841 1176 3566 347 1771 5245 2344 2744 4499 4205 5477 427 393 1365 8563 742 461 6523 7206 6553 6404 4858 2524 12720 20473 6488 558 45351 8499 826 2964 897 3350 1499 2610 1187 1316 3762 2226 1015.0900000000 89 2226 99 94 1014.5300000000 1016.7100000000 2.1800000000 10 6969 1.0000000000 1 1 1015.0900000000 1600.7021276595 94 100 1600.7021276595 False False 1992 1821 1393 1373 1306 1566 1653 1648 1462 1502 1553 1684 1984 1596 1352 1343 1439 1317 1604 1414 1193 1478 1491 1416 1773 1995 2440 1408 1343 1447 1152 2075 1839 1362 1355 1847 1371 1764 1904 1711 1383 1793 1013 1925 1762 1549 1631 2242 1318 1454 1473 1202 1388 1764 1076 1493 2076 1546 2293 2028 1211 1282 1661 1763 1664 1463 1495 1473 1938 1599 1453 1709 2143 1764 1776 1612 1793 1370 1380 1451 1903 1494 1432 1123 1744 1923 1992 1472 1101 1347 1352 1551 1656 2601 2227 1020.1700000000 89 2227 117 94 1018.0400000000 1023.4300000000 5.3900000000 10 6971 2.0000000000 1 1 1020.1700000000 2316.7765957446 94 100 2316.7765957446 False False 1847 2780 1584 2057 1811 3096 3374 2693 3198 1993 1679 3399 1846 2945 1451 3583 3151 3121 3406 2715 3064 1641 2428 2711 2216 2010 1760 2856 1886 1876 2409 1641 1466 2722 1686 1832 1893 1453 2081 1552 3124 3081 2087 1907 2264 2880 1957 2915 2567 2986 1688 1597 2106 2397 2941 2741 3099 1604 1721 1691 1801 3024 2012 3227 1458 3167 2497 1533 2180 3029 3329 1676 1149 1415 1754 2004 1982 2806 1961 3199 1936 2444 3219 3317 2967 1660 1948 2453 1814 1864 1741 3421 1803 1722 2228 1030.9200000000 89 2228 94 94 1030.4500000000 1031.4700000000 1.0200000000 15 6976 1.0000000000 1 1 1030.9200000000 601.1170212765 94 100 601.1170212765 False False 391 480 299 343 461 694 1346 854 1491 449 383 832 258 1189 307 1699 1288 942 949 746 987 340 669 712 557 527 306 618 463 416 753 127 321 583 219 409 281 385 332 238 845 771 285 512 522 688 213 378 837 671 322 257 305 610 729 694 435 324 532 251 348 1347 371 897 432 1237 741 232 386 948 1266 474 274 491 347 378 572 1151 287 529 361 658 1564 1161 753 512 470 742 333 402 288 833 370 525 2229 1033.9400000000 89 2229 92 92 1033.5500000000 1034.5100000000 0.9600000000 16 6977 1.0000000000 1 1 1033.9400000000 502.0978260869 92 100 502.0978260869 False False 227 268 79 104 112 942 1830 845 1962 307 143 707 112 1296 113 2346 1818 567 923 595 1004 104 512 811 446 524 633 171 94 667 102 242 151 250 113 140 267 145 948 814 91 212 179 857 129 366 554 374 94 205 132 380 603 722 358 87 209 179 121 1867 131 950 85 1280 662 172 245 830 1904 202 200 262 131 195 169 1117 147 213 191 609 1204 682 841 168 465 395 117 131 129 714 289 210 2230 1037.1500000000 89 2230 5 5 1036.5700000000 1037.3600000000 0.7900000000 17 6974 1.0000000000 1 1 1037.1500000000 731.8000000000 5 80 731.8000000000 False False 263 800 74 806 1716 2231 1042.1000000000 89 2231 92 86 1040.6100000000 1044.3700000000 3.7600000000 20 6975 1.0000000000 1 1 1042.1000000000 751.7790697674 86 100 751.7790697674 False False 103 144 465 158 445 723 233 446 290 3439 256 456 478 364 245 241 199 267 713 237 128 242 478 637 582 7815 964 100 261 142 10120 87 502 71 307 836 132 597 296 621 215 595 101 287 461 273 161 364 371 130 701 707 482 266 604 317 122 409 216 77 186 176 214 361 159 464 151 98 94 84 74 105 439 66 218 17367 104 151 383 472 117 256 109 691 342 93 2232 1047.8400000000 89 2232 98 92 1046.4500000000 1050.3700000000 3.9200000000 20 6966 1.0000000000 1 1 1047.8400000000 190.6195652173 92 100 190.6195652173 False False 165 144 241 215 188 264 288 213 258 122 185 312 168 245 180 235 288 167 220 307 266 234 135 322 227 63 231 194 167 177 179 154 170 153 76 180 184 99 190 199 247 296 157 129 218 195 72 174 196 178 65 158 127 287 241 167 224 70 207 297 202 198 137 164 306 79 162 170 295 139 55 246 211 173 103 238 229 80 137 165 248 113 318 159 83 161 201 184 150 266 205 250 2233 1061.0600000000 89 2233 100 88 1059.7000000000 1066.3700000000 6.6700000000 21 33 8.0000000000 1 1 1061.0600000000 1686.0227272727 88 100 1686.0227272727 False False 3092 2254 3405 437 538 5053 203 2599 2854 4688 1261 263 475 1942 895 2656 604 227 648 2490 1029 3036 1454 2501 592 4375 2009 707 264 856 4792 3130 646 1786 1900 1244 1241 2777 2185 934 1930 388 1121 716 2386 1559 1360 2646 586 272 1981 841 1020 2457 1511 2962 400 1378 397 1603 1113 1060 1533 178 641 2571 935 2574 1624 3542 1716 937 991 2231 2876 3261 71 6434 3289 99 1496 471 1921 1152 1020 558 843 1677 2234 1077.0800000000 89 2234 47 38 1074.5700000000 1079.8600000000 5.2900000000 24 6964 1.0000000000 1 1 1077.0800000000 114.3421052631 38 80 114.3421052631 False False 73 86 81 69 108 135 87 99 53 119 50 58 353 311 57 53 66 70 88 119 87 91 62 148 96 146 87 66 115 86 98 92 73 62 63 91 691 56 2235 1085.0000000000 89 2235 96 92 1083.5700000000 1086.0400000000 2.4700000000 27 6965 1.0000000000 1 1 1085.0000000000 278.4782608695 92 100 278.4782608695 False False 197 260 209 219 244 372 477 478 325 238 178 286 291 276 224 325 214 319 328 254 208 151 326 361 394 541 504 229 213 199 458 178 410 175 238 269 149 188 223 640 380 191 108 265 341 173 66 274 293 232 94 215 482 369 315 278 186 243 252 233 408 271 162 187 364 55 261 354 390 259 52 275 241 228 181 135 177 228 115 333 358 1221 224 210 240 419 168 171 136 506 284 249 2236 1089.3200000000 89 2236 92 89 1087.6200000000 1092.4200000000 4.8000000000 27 60 4.0000000000 1 1 1089.3200000000 288.5955056179 89 100 288.5955056179 False False 235 183 176 214 187 564 421 566 551 641 155 486 149 308 426 371 348 512 513 395 388 505 284 120 328 413 226 107 253 452 154 293 159 202 123 132 257 227 419 511 106 199 192 398 126 64 211 193 146 88 171 339 434 494 197 182 203 265 408 123 218 129 217 411 161 461 528 197 212 242 177 173 279 188 262 353 349 367 765 493 154 301 248 210 109 98 455 253 182 2237 1098.1800000000 89 2237 5 5 1097.8900000000 1098.3900000000 0.5000000000 28 6968 1.0000000000 1 1 1098.1800000000 134.6000000000 5 60 134.6000000000 False False 190 118 55 63 247 2238 1103.6700000000 89 2238 93 93 1103.0200000000 1104.4300000000 1.4100000000 30 86 27.0000000000 1 1 1103.6700000000 420.3655913978 93 100 420.3655913978 False False 290 368 202 228 205 580 541 231 475 536 283 307 174 501 311 759 533 321 226 456 535 384 325 373 202 651 418 202 295 622 594 530 607 194 458 119 65 404 355 304 88 653 112 551 269 397 311 510 805 250 195 529 271 101 196 275 368 373 437 638 201 479 571 548 794 568 568 644 233 343 326 559 370 617 324 610 939 768 663 392 370 522 816 613 574 371 128 307 529 498 136 208 1012 2239 1111.4100000000 89 2239 14 14 1110.7000000000 1112.0000000000 1.3000000000 32 6967 1.0000000000 1 1 1111.4100000000 410.2142857142 14 100 410.2142857142 False False 703 196 122 967 107 143 228 115 1133 231 86 175 852 685 2240 1125.4000000000 89 2240 109 88 1121.7000000000 1127.4600000000 5.7600000000 34 6815 2.0000000000 1 1 1125.4000000000 392.8863636363 88 100 392.8863636363 False False 274 178 172 321 306 68 253 404 159 85 631 243 1162 346 120 99 490 444 164 228 170 334 408 396 1360 512 203 307 70 208 362 694 316 456 273 383 295 215 640 63 746 629 563 1129 65 232 775 561 545 376 630 213 111 513 591 1012 217 149 1692 70 206 104 200 434 382 198 807 967 163 154 304 241 88 133 1033 152 479 76 77 866 116 596 129 311 174 618 282 653 2241 1131.5300000000 89 2241 97 94 1130.7200000000 1133.1000000000 2.3800000000 36 6469 0.7500000000 4 20 1131.4700000000 1205.6360062695 94 100 3848.2765957446 False False 4589 4266 4289 659 3115 6238 2808 1017 1884 5641 1620 351 5141 3402 6067 2984 2102 499 706 1342 2366 5681 4526 414 954 10061 7052 431 3712 6336 8134 6558 3565 551 3573 6847 888 3968 3503 3178 535 2404 1063 7868 1594 702 1850 8795 5724 1495 5915 6682 1190 846 428 880 6463 4216 7477 7777 1079 2202 1854 6613 3625 4809 5061 7700 8874 3885 1177 2909 7832 3704 2802 4200 3723 4300 3292 3213 8665 4116 754 1710 2690 12411 5318 1854 2547 1239 5828 356 1985 14489 2242 1138.2300000000 89 2242 37 31 1137.1700000000 1138.9500000000 1.7800000000 36 7031 1.0000000000 1 1 1138.2300000000 82.3225806451 31 67 82.3225806451 False False 71 80 79 82 82 84 88 59 94 68 86 77 59 86 80 81 104 69 154 98 65 77 69 107 67 101 58 90 91 80 66 2243 1145.9600000000 89 2243 29 25 1145.3300000000 1146.5700000000 1.2400000000 40 7030 1.0000000000 1 1 1145.9600000000 76.1200000000 25 67 76.1200000000 False False 75 136 70 100 123 68 69 61 62 58 97 70 64 61 53 69 62 66 69 113 70 63 69 95 60 2244 1152.7600000000 89 2244 44 30 1151.3900000000 1154.1600000000 2.7700000000 41 7028 1.0000000000 1 1 1152.7600000000 93.6000000000 30 83 93.6000000000 False False 202 157 73 128 74 77 72 60 134 81 142 79 68 61 99 98 91 74 82 59 55 153 72 95 81 90 150 69 62 70 2245 1163.2300000000 89 2245 8 7 1162.5000000000 1163.6500000000 1.1500000000 43 7026 3.0000000000 1 2 1163.2000000000 1112.4759242509 7 100 1946.0000000000 False False 4067 2986 1263 79 53 2945 2229 2246 1170.3400000000 89 2246 87 72 1169.0100000000 1172.6500000000 3.6400000000 46 7029 1.0000000000 1 1 1170.3400000000 207.0555555555 72 100 207.0555555555 False False 137 176 239 84 108 328 106 248 259 278 191 183 240 133 108 117 315 188 153 125 312 392 316 59 508 104 109 85 257 243 288 97 314 227 505 206 215 248 465 588 89 172 151 72 521 212 189 222 304 118 159 150 127 212 146 153 143 173 166 154 80 130 146 214 65 170 242 208 105 261 246 154 2247 1180.1800000000 89 2247 125 88 1175.6700000000 1181.3300000000 5.6600000000 49 123 6.5000000000 1 2 1178.9700000000 628.6697998851 88 100 292.5681818181 False False 172 82 105 995 154 227 141 159 108 195 601 1141 155 95 102 70 84 1011 304 254 90 122 228 642 100 257 824 102 109 69 221 813 71 106 715 136 110 93 1264 116 1155 82 969 941 770 75 68 164 100 80 1106 794 486 290 58 64 103 87 879 98 1313 97 50 98 77 102 158 214 118 128 67 61 90 54 147 106 152 377 117 146 108 83 68 485 94 348 97 79 2248 1186.8400000000 89 2248 85 65 1185.1100000000 1188.9200000000 3.8100000000 51 7023 1.0000000000 1 2 1186.9200000000 164.1542653574 65 100 107.1230769230 False False 102 104 179 66 109 100 109 118 68 102 98 88 69 104 105 172 87 112 98 95 60 127 135 89 134 64 114 89 110 78 65 216 69 89 62 126 108 98 68 69 61 128 128 71 65 151 76 76 97 193 81 56 123 197 115 61 292 131 65 92 236 114 61 125 113 2249 1192.8300000000 89 2249 19 17 1191.8100000000 1193.9400000000 2.1300000000 52 7022 1.0000000000 1 1 1192.8300000000 80.5882352941 17 83 80.5882352941 False False 65 81 57 73 72 68 170 64 92 83 77 74 70 77 68 103 76 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 2250 1197.6500000000 89 2250 87 85 1195.8600000000 1200.2900000000 4.4300000000 53 139 0.7619047619 13 21 1197.5900000000 423.9768183112 85 100 1532.4352941176 False False 2322 2771 2356 435 199 4621 2830 3379 796 306 347 2409 554 2406 1108 226 446 2360 1502 2774 1360 3361 771 998 858 1252 3676 1007 1341 1866 1912 1303 3023 2472 1388 2536 455 1400 1049 1219 926 2051 3094 314 305 1459 659 666 2872 1679 1994 70 523 1955 595 1309 1276 1735 2222 65 60 235 2747 684 94 2711 2055 4164 2208 1369 843 3866 189 2672 105 191 4671 1415 361 1506 809 1523 301 286 2029 2251 1202.9700000000 89 2251 13 11 1201.7700000000 1203.5300000000 1.7600000000 55 7024 1.0000000000 1 1 1202.9700000000 261.3636363636 11 100 261.3636363636 False False 54 666 306 263 71 81 73 80 81 673 527 2252 1206.1000000000 89 2252 24 21 1205.4300000000 1206.6400000000 1.2100000000 56 7019 1.0000000000 1 2 1206.1500000000 100.0000000000 21 67 84.4761904761 False False 68 133 130 88 54 88 74 96 80 66 60 59 62 74 64 117 135 86 63 100 77 2253 1210.5300000000 89 2253 7 7 1210.1400000000 1210.8400000000 0.7000000000 56 7016 2.0000000000 1 1 1210.5300000000 327.0000000000 7 100 327.0000000000 False False 94 173 50 256 266 750 700 2254 1218.4700000000 89 2254 6 6 1218.2000000000 1219.4400000000 1.2400000000 57 7021 1.0000000000 1 1 1218.4700000000 125.0000000000 6 100 125.0000000000 False False 151 119 65 65 206 144 2255 1224.8700000000 89 2255 42 39 1224.1500000000 1226.3500000000 2.2000000000 61 7020 1.0000000000 1 1 1224.8700000000 112.7179487179 39 100 112.7179487179 False False 97 119 80 94 102 158 285 111 64 103 117 85 84 174 74 67 149 63 51 84 122 97 63 90 60 71 83 169 110 130 84 89 161 114 424 145 79 72 72 2256 1230.0700000000 89 2256 95 90 1229.5300000000 1233.0500000000 3.5200000000 64 7013 1.0000000000 1 1 1230.0700000000 425.6111111111 90 100 425.6111111111 False False 593 883 632 116 207 336 141 567 783 1481 66 173 319 322 500 232 97 214 448 319 315 129 538 173 625 413 594 121 181 794 570 427 507 284 371 626 439 460 170 365 320 253 509 66 143 366 967 152 131 121 403 345 186 241 400 393 162 136 188 366 302 721 405 679 62 234 925 91 249 1183 832 862 688 473 330 1341 631 1047 135 1339 603 178 205 261 729 55 286 220 230 630 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 2257 1236.7200000000 89 2257 94 94 1236.3300000000 1237.4600000000 1.1300000000 67 172 1.0000000000 10 26 1236.7100000000 1014.5693728327 94 100 4296.7446808510 False False 4129 5145 3093 3333 3050 6197 6228 5798 6321 5062 4598 5930 3123 6108 3549 6090 6832 3744 6268 5426 4690 3791 4924 4531 5746 4250 3193 4954 2989 2850 4819 3499 3278 3722 3005 4147 4839 2896 5085 2967 5701 5696 3376 3842 3688 5761 3223 4404 3824 3611 2991 2760 3678 4974 4184 5616 5464 2874 3940 2766 3677 4622 4660 5293 2721 5347 3849 2679 3564 5325 6683 3848 3766 3698 3073 3408 3950 4452 3179 3498 4211 4055 4679 6473 5907 3701 5525 3648 3139 3066 3035 5565 3852 3174 2258 1243.4800000000 89 2258 90 68 1242.5900000000 1244.3300000000 1.7400000000 68 6463 0.5000000000 4 4 1243.4900000000 302.3200803908 68 100 146.8970588235 False False 115 59 144 158 120 105 856 75 168 100 85 72 111 118 159 148 60 81 118 122 186 142 145 105 256 59 173 78 123 145 120 62 200 105 88 131 206 65 66 87 64 144 86 142 92 81 98 123 99 61 65 105 79 59 92 64 67 1604 106 117 414 149 84 151 96 83 72 76 2259 1246.7900000000 89 2259 7 7 1246.2500000000 1247.6400000000 1.3900000000 68 7014 1.0000000000 1 1 1246.7900000000 182.2857142857 7 80 182.2857142857 False False 62 436 208 62 50 123 335 2260 1253.6200000000 89 2260 89 89 1252.9900000000 1255.4400000000 2.4500000000 71 187 1.0000000000 14 22 1253.6400000000 348.7087314929 89 100 1661.9662921348 False False 874 445 407 2351 2038 892 2090 1893 668 472 3950 4362 2010 1181 2041 384 671 3044 3654 1220 1326 636 2237 2456 3207 237 5905 717 1325 255 254 549 2462 303 834 1818 542 1699 454 4265 738 3035 469 2540 6409 4403 925 1873 1944 57 3494 5321 2777 3572 525 1584 222 2568 1329 3345 253 286 432 636 1350 2493 1377 1768 570 421 557 367 750 177 731 608 1109 1960 501 1172 1146 1236 2538 708 3877 424 4235 2665 310 2261 1259.3400000000 89 2261 94 94 1258.9300000000 1259.6100000000 0.6800000000 72 5997 13.0000000000 1 1 1259.3400000000 1459.5744680851 94 100 1459.5744680851 False False 1199 1438 1025 843 885 2186 1390 1691 2056 5641 667 1581 724 1953 871 1920 1863 1031 1469 2085 1556 1129 1094 1550 1297 1464 2798 1531 1109 756 1701 4642 1132 1218 1032 1291 920 1052 1099 1023 1650 2022 692 1272 1020 1580 744 1201 1523 1241 902 1020 832 1109 1455 1547 1672 875 1296 1064 776 1781 770 1759 1076 1561 1528 1063 747 1299 2180 1017 1253 1339 1095 1127 1379 1825 1074 1328 3016 1347 1376 6453 2126 812 1392 1050 1085 953 1079 1546 1048 1311 2262 1262.9500000000 89 2262 93 82 1260.9800000000 1263.7700000000 2.7900000000 73 7012 1.0000000000 1 1 1262.9500000000 868.3780487804 82 100 868.3780487804 False False 1331 97 477 175 109 1088 572 688 721 2031 992 610 1109 163 249 314 612 1246 3092 776 609 835 2425 747 2503 847 231 1351 1102 441 851 1150 336 216 1752 695 154 497 706 2406 2675 1227 812 515 93 393 2577 1457 1413 185 1212 69 325 841 213 109 235 313 263 95 322 450 2731 91 514 97 669 900 656 928 2017 724 368 1585 218 622 888 1676 2202 392 1670 159 2263 1266.7600000000 89 2263 51 51 1266.3000000000 1267.7400000000 1.4400000000 75 247 0.8333333333 1 18 1267.1400000000 5227.2741975978 51 100 1155.2549019607 False False 251 361 300 216 7177 128 266 183 2450 73 116 235 103 4327 260 77 3366 156 111 248 112 186 136 145 64 213 184 243 115 1875 2074 286 94 210 13574 109 237 235 352 195 145 3088 277 130 1565 132 4769 73 160 102 7434 2264 1271.2300000000 89 2264 7 5 1271.0800000000 1271.9300000000 0.8500000000 76 7009 1.0000000000 1 1 1271.2300000000 272.6000000000 5 50 272.6000000000 False False 62 514 99 91 597 2265 1275.8300000000 89 2265 97 94 1274.8000000000 1277.8600000000 3.0600000000 77 222 9.0000000000 1 1 1275.8300000000 1222.2978723404 94 100 1222.2978723404 False False 693 504 245 532 419 1169 1025 754 596 17734 287 283 335 544 458 867 567 352 643 374 220 468 381 518 744 486 13239 393 376 403 278 10287 446 375 392 472 632 354 770 430 749 477 248 178 736 1215 474 372 613 436 128 235 238 465 293 700 757 168 253 272 410 579 468 611 186 524 757 235 129 423 933 168 296 775 186 224 186 334 125 460 15554 401 248 17345 581 180 673 527 200 527 131 338 550 580 2266 1281.4800000000 89 2266 87 60 1279.4200000000 1282.3800000000 2.9600000000 79 7010 1.0000000000 1 1 1281.4800000000 111.7166666666 60 100 111.7166666666 False False 92 72 202 89 191 126 115 185 128 98 71 82 92 173 89 58 179 108 128 180 72 59 95 113 154 161 59 64 184 97 93 77 101 59 163 96 124 103 71 99 111 92 97 71 148 142 108 85 66 113 248 76 141 109 57 84 136 73 175 69 2267 1290.7100000000 89 2267 55 49 1290.0000000000 1291.2800000000 1.2800000000 83 7011 1.0000000000 1 1 1290.7100000000 122.8367346938 49 100 122.8367346938 False False 84 59 62 76 101 88 138 117 102 74 112 229 101 74 79 114 342 196 62 66 214 70 157 63 321 85 178 183 223 91 69 93 216 161 223 57 66 64 68 140 62 61 101 72 60 202 66 128 249 2268 1296.6400000000 89 2268 86 85 1295.9900000000 1298.0500000000 2.0600000000 85 7005 1.0000000000 1 1 1296.6400000000 1760.2941176470 85 100 1760.2941176470 False False 396 413 417 435 141 454 16890 345 448 226 452 103 419 91 7203 126 248 223 341 122 344 147 255 469 524 171 8892 150 362 549 7529 228 510 285 281 274 646 251 233 228 465 430 217 322 437 85 279 540 255 228 354 291 4314 357 151 342 4738 333 233 343 36589 83 367 130 380 302 477 280 249 6966 411 75 301 4273 78 389 13351 150 209 288 247 151 160 100 17084 2269 1303.3800000000 89 2269 68 55 1301.2000000000 1304.5000000000 3.3000000000 89 7007 2.0000000000 1 1 1303.3800000000 602.5818181818 55 100 602.5818181818 False False 89 86 90 74 96 93 83 163 6794 63 80 85 113 86 188 117 148 83 5456 147 160 75 3738 121 71 116 87 95 244 115 148 87 56 152 131 68 57 66 111 117 86 165 83 60 83 5320 89 286 6408 133 111 91 79 75 124 2270 1309.8800000000 89 2270 91 88 1309.4700000000 1310.4000000000 0.9300000000 90 273 4.0000000000 1 1 1309.8800000000 331.8409090909 88 100 331.8409090909 False False 487 485 336 368 195 514 294 414 620 371 127 315 164 271 182 561 629 279 278 540 611 217 273 295 245 303 212 541 202 302 215 414 291 349 711 290 354 296 338 283 538 212 145 247 170 64 215 414 139 245 246 274 244 416 197 406 321 590 467 434 271 281 490 152 167 688 159 409 467 511 342 179 220 549 153 488 287 359 603 101 419 249 354 113 107 190 256 482 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 2271 1320.2900000000 89 2271 88 88 1319.9000000000 1320.6800000000 0.7800000000 95 289 1.0000000000 10 24 1320.3000000000 341.4086688017 88 100 933.2045454545 False False 620 512 575 1647 843 1157 1252 1870 1397 377 1578 2286 885 501 770 1298 1651 1571 1740 723 1290 246 1389 1487 1265 367 1715 1027 646 512 221 370 830 835 1555 945 397 1071 437 1173 477 622 197 762 2187 1128 333 1293 524 1260 2126 873 1028 595 1089 774 1433 1386 1722 1131 584 321 594 1084 1360 855 1010 784 516 545 360 367 649 723 311 648 1045 418 674 460 979 976 396 1247 252 1165 730 1098 2272 1324.2100000000 89 2272 83 73 1323.5500000000 1325.0400000000 1.4900000000 97 7051 1.0000000000 1 1 1324.2100000000 175.3287671232 73 100 175.3287671232 False False 186 165 202 86 140 299 306 254 239 58 144 161 196 149 189 100 138 242 212 86 122 166 185 267 139 98 101 61 265 128 219 229 127 117 155 376 199 236 131 80 260 147 313 248 152 193 152 105 114 233 320 155 67 180 164 165 308 93 222 130 150 78 104 197 198 186 86 159 277 149 303 142 96 2273 1327.4200000000 89 2273 17 16 1326.4100000000 1328.5700000000 2.1600000000 99 7050 1.0000000000 1 1 1327.4200000000 70.4375000000 16 60 70.4375000000 False False 81 96 57 59 57 92 75 60 62 56 79 72 72 68 83 58 2274 1332.6800000000 89 2274 17 16 1331.5500000000 1333.0000000000 1.4500000000 102 7049 1.0000000000 1 1 1332.6800000000 743.3750000000 16 100 743.3750000000 False False 97 1167 206 384 1761 233 352 277 2350 77 154 350 168 1581 1503 1234 2275 1335.6200000000 89 2275 5 5 1335.4100000000 1335.8000000000 0.3900000000 103 418 19.0000000000 2 3 1335.6200000000 109.3339653415 5 100 530.4000000000 False False 786 524 453 344 545 2276 1346.2800000000 89 2276 38 36 1345.8700000000 1346.7600000000 0.8900000000 110 397 2.0000000000 1 1 1346.2800000000 126.5833333333 36 100 126.5833333333 False False 83 292 68 191 232 200 51 71 185 75 70 176 131 59 137 58 68 72 187 51 77 108 72 326 90 133 199 433 94 79 63 76 80 74 114 82 2277 1350.8300000000 89 2277 129 81 1349.1000000000 1353.7400000000 4.6400000000 111 5340 2.0000000000 1 1 1350.8300000000 185.9259259259 81 100 185.9259259259 False False 82 60 90 278 121 219 213 129 202 804 294 469 116 210 100 115 247 102 197 110 135 143 116 176 72 246 92 139 90 91 70 195 171 119 220 83 86 121 217 130 262 72 207 468 1039 54 120 186 407 344 130 174 85 329 256 157 521 62 90 270 180 125 259 149 108 70 102 77 100 104 179 141 187 98 174 86 398 141 117 100 62 2278 1355.4900000000 89 2278 6 6 1354.8200000000 1356.3000000000 1.4800000000 114 441 1.5000000000 2 2 1355.3900000000 100.0000000000 6 100 137.1666666666 False False 214 115 130 58 68 238 2279 1367.5800000000 89 2279 14 12 1366.9400000000 1368.5900000000 1.6500000000 118 5316 2.0000000000 1 1 1367.5800000000 77.5000000000 12 67 77.5000000000 False False 86 74 68 58 73 152 68 79 54 85 62 71 2280 1373.4000000000 89 2280 94 85 1371.9000000000 1374.3600000000 2.4600000000 118 7048 1.0000000000 1 1 1373.4000000000 228.1058823529 85 100 228.1058823529 False False 294 219 281 146 175 421 329 331 374 239 75 258 249 269 121 252 228 191 215 406 230 169 175 217 287 144 332 196 208 161 140 285 165 432 350 203 207 208 552 271 259 90 214 150 76 143 290 162 124 456 298 259 271 182 210 139 260 333 145 93 115 283 246 266 479 142 225 135 243 133 56 109 98 250 187 138 328 141 331 319 206 58 391 177 174 2281 1378.8000000000 89 2281 9 9 1378.2800000000 1379.7700000000 1.4900000000 120 7047 1.0000000000 1 1 1378.8000000000 73.3333333333 9 50 73.3333333333 False False 72 65 69 94 74 52 65 86 83 2282 1383.3000000000 89 2282 5 5 1382.7500000000 1383.4700000000 0.7200000000 121 7046 1.0000000000 1 1 1383.3000000000 243.4000000000 5 100 243.4000000000 False False 296 196 221 146 358 2283 1386.0700000000 89 2283 30 23 1385.2300000000 1388.2700000000 3.0400000000 123 7045 1.0000000000 1 2 1385.8800000000 104.8821327119 23 60 77.7391304347 False False 59 68 79 70 107 75 60 56 75 86 72 108 65 68 68 63 76 81 144 59 74 65 110 2284 1391.2000000000 89 2284 76 76 1390.0900000000 1391.6300000000 1.5400000000 125 494 4.0000000000 1 1 1391.2000000000 389.3815789473 76 100 389.3815789473 False False 300 562 223 385 161 305 342 458 55 416 284 155 735 166 858 391 232 487 1098 392 499 276 276 90 286 838 210 439 300 1104 176 301 550 573 369 868 154 365 238 553 256 501 258 98 194 300 269 238 795 248 261 982 370 223 285 773 124 553 196 226 570 443 284 587 523 441 103 563 924 211 316 312 281 208 149 58 2285 1395.3800000000 89 2285 5 5 1395.1000000000 1395.6500000000 0.5500000000 127 475 2.0000000000 1 1 1395.3800000000 160.0000000000 5 100 160.0000000000 False False 202 158 78 90 272 2286 1398.7500000000 89 2286 59 51 1398.0300000000 1400.4300000000 2.4000000000 128 7044 1.0000000000 1 1 1398.7500000000 120.9019607843 51 100 120.9019607843 False False 79 165 162 57 307 130 398 63 75 84 73 127 93 67 94 129 74 69 72 103 252 99 110 72 58 96 159 144 75 94 239 68 81 72 103 88 55 181 113 55 84 213 159 134 87 466 69 62 119 79 59 2287 1406.3100000000 89 2287 13 13 1406.0200000000 1406.6000000000 0.5800000000 130 458 5.0000000000 1 1 1406.3100000000 105.1538461538 13 83 105.1538461538 False False 81 75 233 69 174 83 72 150 150 76 59 66 79 2288 1409.0800000000 89 2288 65 64 1408.5200000000 1409.4100000000 0.8900000000 131 7043 0.6666666666 1 3 1409.0800000000 176.6265298837 64 100 103.3281250000 False False 57 90 60 164 164 95 137 114 84 109 82 94 53 55 79 61 206 118 72 157 100 108 114 73 57 71 92 139 118 192 92 75 70 178 109 81 92 121 69 82 158 63 59 96 68 80 180 156 111 65 102 187 70 92 59 166 150 130 81 98 67 101 92 98 2289 1411.8900000000 89 2289 73 72 1411.4600000000 1412.2300000000 0.7700000000 132 533 2.0000000000 1 1 1411.8900000000 272.3055555555 72 100 272.3055555555 False False 238 499 189 236 96 162 246 156 366 81 147 489 154 467 191 134 104 667 367 339 168 241 278 522 101 288 206 832 216 172 369 449 323 495 127 217 211 404 298 309 217 64 105 303 203 225 548 77 179 520 226 145 164 457 92 287 134 172 410 342 184 290 300 305 313 582 199 213 286 180 208 122 2290 1414.1400000000 89 2290 5 5 1413.9000000000 1414.3800000000 0.4800000000 133 7042 1.0000000000 2 2 1414.1000000000 100.0000000000 5 100 419.0000000000 False False 528 324 261 502 480 2291 1418.8100000000 89 2291 95 94 1418.3500000000 1419.1100000000 0.7600000000 135 6253 0.7500000000 3 4 1418.7700000000 142.3207916691 94 100 368.1595744680 False False 289 285 287 454 350 304 466 366 323 379 515 782 447 415 382 258 386 493 537 338 298 354 302 419 429 472 350 585 200 328 368 300 273 350 224 226 420 204 340 189 425 353 373 352 364 650 453 468 304 330 449 394 483 454 523 602 284 362 288 415 420 232 486 290 304 317 179 421 424 449 352 495 441 295 265 234 344 272 251 179 375 209 451 401 228 367 261 411 288 453 317 526 406 251 2292 1421.9800000000 89 2292 68 62 1421.5700000000 1422.9500000000 1.3800000000 136 7041 1.0000000000 1 1 1421.9800000000 145.3064516129 62 100 145.3064516129 False False 124 116 91 75 254 142 239 164 107 120 80 274 205 54 203 113 167 79 223 65 156 245 80 230 172 131 194 181 271 188 87 62 202 70 70 56 132 70 55 257 139 71 228 70 69 112 275 180 162 147 219 101 119 152 62 203 135 285 179 148 66 83 2293 1428.5500000000 89 2293 94 94 1428.1700000000 1428.9300000000 0.7600000000 138 6249 0.8571428571 6 7 1428.5500000000 151.4030977795 94 100 383.1276595744 False False 318 328 249 476 331 409 460 443 361 544 418 697 385 388 388 282 414 440 531 381 262 328 375 495 502 487 414 602 285 336 351 320 274 487 247 300 439 234 401 225 591 379 406 338 504 608 428 433 327 368 373 402 475 493 449 568 348 375 315 447 413 283 389 319 286 289 270 417 380 444 422 423 435 322 245 246 339 278 201 266 323 316 417 498 341 346 267 420 263 444 297 481 404 296 2294 1431.9400000000 89 2294 6 6 1431.8200000000 1432.3100000000 0.4900000000 140 7035 1.0000000000 1 1 1431.9400000000 98.3333333333 6 67 98.3333333333 False False 105 64 116 122 103 80 2295 1436.6000000000 89 2295 5 5 1436.3700000000 1436.7100000000 0.3400000000 141 7036 0.8333333333 3 12 1436.6000000000 442.5816870751 5 100 2173.4000000000 False False 1191 524 525 7567 1060 2296 1442.0500000000 89 2296 39 36 1440.0200000000 1442.7700000000 2.7500000000 143 7034 1.0000000000 1 1 1442.0500000000 77.7777777777 36 100 77.7777777777 False False 62 86 56 55 212 74 100 60 57 69 71 67 62 70 59 88 79 62 53 73 55 63 55 72 61 73 131 74 72 62 82 62 143 51 163 66 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 2297 1445.6500000000 89 2297 5 5 1445.4100000000 1445.7400000000 0.3300000000 144 497 0.8684210526 3 38 1445.6500000000 2985.4526625023 5 100 8241.0000000000 False False 4341 2055 1914 28989 3906 2298 1450.2500000000 89 2298 7 7 1449.4400000000 1450.5000000000 1.0600000000 146 6517 0.8000000000 4 5 1450.3100000000 124.8359019610 7 100 305.4285714285 False False 488 76 293 268 510 438 65 2299 1452.3200000000 89 2299 13 13 1452.1300000000 1452.6200000000 0.4900000000 147 7033 1.0000000000 1 1 1452.3200000000 65.6923076923 13 50 65.6923076923 False False 59 60 62 50 67 71 72 68 85 80 61 60 59 2300 1455.4300000000 89 2300 94 94 1454.8600000000 1455.9500000000 1.0900000000 149 6491 1.0000000000 1 2 1455.4600000000 309.7581280654 94 100 948.5638297872 False False 884 875 904 1106 963 1303 976 1242 1390 1360 1087 1514 1095 771 921 495 639 1151 1329 868 693 775 870 1121 1304 815 947 1620 766 716 712 746 859 1297 574 743 1413 671 983 582 1699 851 1200 696 1204 1574 1107 785 686 1029 866 675 1070 1433 1257 1324 815 886 631 721 1082 693 1369 609 732 578 596 678 899 1035 1146 934 776 1052 727 799 714 569 372 969 1642 893 897 1337 918 717 653 992 686 1000 686 1204 1074 548 2301 1464.7100000000 89 2301 162 87 1461.4100000000 1466.5500000000 5.1400000000 150 573 3.0000000000 1 1 1464.7100000000 1830.4137931034 87 100 1830.4137931034 False False 1450 1967 9049 3097 3000 9599 202 969 8603 493 720 1965 271 422 4881 1130 1772 2513 369 1286 1299 363 594 638 5199 172 649 1273 2568 119 2962 2694 695 1750 1936 917 679 941 4601 1556 2026 334 2384 968 586 553 1544 2521 1770 944 410 309 1171 395 659 2122 1273 2250 570 4065 995 1460 64 3631 2207 3817 6389 2320 1541 1436 721 348 7189 1180 1536 227 209 1646 102 686 266 901 507 349 339 6247 716 2302 1471.4100000000 89 2302 27 24 1470.9200000000 1471.9400000000 1.0200000000 153 7032 1.0000000000 1 1 1471.4100000000 123.4583333333 24 83 123.4583333333 False False 82 64 143 121 134 77 90 92 138 194 187 119 190 114 85 200 138 234 92 98 109 59 85 118 2303 1477.2800000000 89 2303 88 88 1476.5000000000 1478.3400000000 1.8400000000 156 736 0.8803418803 47 117 1477.3100000000 1224.8168888400 88 100 3097.5340909090 False False 7159 3864 3806 1845 759 7979 170 3960 5881 1314 2420 893 557 9257 796 3510 3398 916 2022 9111 3895 6824 2691 2382 1268 818 2578 3738 181 3199 815 4132 2128 1854 5198 2477 6001 3749 2758 1610 3781 985 4262 1730 2883 1377 6778 3031 496 939 4616 2213 1871 3642 2181 2133 1227 3763 1429 2661 2639 3155 3664 189 779 9920 1203 5683 3247 5116 4946 5553 1346 5684 884 7092 218 1291 8524 109 4138 1613 5902 2096 3405 1097 826 2353 2304 1482.3800000000 89 2304 70 64 1481.9600000000 1482.9600000000 1.0000000000 158 795 0.7058823529 26 34 1482.7800000000 1235.9153921087 64 100 273.9062500000 False False 101 145 94 88 138 114 355 249 1756 95 99 117 118 89 84 172 179 157 73 117 264 195 1422 455 111 1047 78 383 81 66 307 69 214 471 270 123 203 78 215 75 461 241 64 91 114 64 173 322 142 278 192 123 56 85 79 1416 207 2079 150 91 169 159 213 94 2305 1487.8000000000 89 2305 6 6 1487.5300000000 1487.9400000000 0.4100000000 159 7201 1.0000000000 1 1 1487.8000000000 61.8333333333 6 17 61.8333333333 False False 58 67 51 67 65 63 2306 1490.8700000000 89 2306 65 57 1490.2800000000 1493.0800000000 2.8000000000 160 7200 1.0000000000 1 1 1490.8700000000 118.3684210526 57 100 118.3684210526 False False 105 57 107 99 78 87 72 130 220 84 70 66 181 64 75 74 289 389 71 66 256 64 195 67 87 415 96 151 64 179 143 65 56 78 77 325 219 182 102 61 70 55 56 89 142 98 64 91 83 107 102 63 72 94 154 75 66 2307 1500.3300000000 89 2307 110 73 1499.1900000000 1502.6300000000 3.4400000000 162 6493 2.0000000000 2 2 1501.3800000000 100.0000000000 73 100 130.5068493150 False False 106 87 66 169 120 89 137 184 276 128 297 112 97 111 86 101 111 60 90 351 148 331 65 120 144 94 69 67 132 98 127 58 77 103 111 63 153 309 158 98 74 86 80 307 56 595 87 98 98 63 69 63 91 100 151 102 72 73 81 81 76 95 78 263 107 121 139 61 370 63 273 87 64 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 2308 1509.3100000000 89 2308 19 18 1508.4800000000 1510.0600000000 1.5800000000 165 629 3.0000000000 4 4 1509.3400000000 104.2061374264 18 100 129.1111111111 False False 191 88 142 189 153 152 118 105 157 105 59 91 121 141 64 228 135 85 2309 1516.8100000000 89 2309 64 60 1514.8800000000 1517.8600000000 2.9800000000 167 6543 0.1818181818 1 11 1516.2700000000 1416.9428476543 60 100 309.0500000000 False False 127 84 97 125 124 285 393 960 420 648 174 55 144 83 276 666 1508 244 87 562 331 118 105 71 905 98 304 192 444 594 331 272 76 1319 751 861 92 109 89 69 100 135 451 162 96 82 71 186 70 226 461 246 141 519 133 237 103 726 131 74 2310 1523.4400000000 89 2310 115 76 1521.2500000000 1525.1000000000 3.8500000000 170 718 7.0000000000 1 1 1523.4400000000 374.9736842105 76 100 374.9736842105 False False 166 133 106 215 230 288 322 136 4074 220 388 132 95 108 455 166 199 184 419 464 1693 743 118 156 1483 79 617 135 318 121 222 160 773 233 553 67 217 298 118 301 164 463 596 228 92 99 64 99 66 555 82 55 201 1031 200 316 173 78 136 92 102 107 148 1279 102 89 3098 137 201 111 284 113 128 580 189 135 2311 1528.2900000000 89 2311 86 86 1527.7200000000 1528.6700000000 0.9500000000 171 859 0.4705882352 7 17 1528.3600000000 532.6567002930 86 100 1122.5697674418 False False 1436 1681 712 1097 489 1630 418 1437 1780 1307 968 648 1202 654 863 1359 754 1260 2012 1947 704 1090 1189 1917 1895 1249 215 544 86 940 1858 524 1469 1563 1017 1108 1239 2859 1911 1048 644 1771 2291 1246 996 1033 423 941 2255 1026 1176 1595 798 626 940 2105 1121 616 707 637 1757 265 685 2410 597 1487 1547 1241 958 1145 338 1634 66 1618 256 101 2115 212 1311 738 981 1029 569 1074 730 651 2312 1532.9000000000 89 2312 42 40 1532.5300000000 1533.5500000000 1.0200000000 172 7203 0.6666666666 2 3 1532.8900000000 129.1685027088 40 100 239.4250000000 False False 93 187 79 264 60 133 396 252 378 62 131 222 362 474 590 79 428 786 626 127 78 64 100 100 390 499 79 69 59 642 69 206 84 59 86 109 440 524 111 80 2313 1537.3400000000 89 2313 41 30 1536.0500000000 1539.9900000000 3.9400000000 173 7204 1.0000000000 1 1 1537.3400000000 90.0000000000 30 100 90.0000000000 False False 100 93 107 76 51 59 185 89 79 64 89 68 77 81 77 251 59 58 72 74 174 81 75 50 125 71 111 76 73 55 2314 1545.1600000000 89 2314 88 88 1544.4200000000 1545.6300000000 1.2100000000 179 894 7.0000000000 1 1 1545.1600000000 884.6022727272 88 100 884.6022727272 False False 986 1032 454 766 307 778 199 773 1073 7001 345 554 380 447 408 801 792 600 688 1164 999 331 655 625 703 3382 540 879 149 462 2865 938 912 576 779 712 666 667 583 948 836 580 296 874 465 257 475 746 214 503 539 597 608 765 376 528 576 882 757 459 657 477 917 147 379 1859 281 1070 1154 818 957 654 270 1878 3894 1179 222 6523 1346 158 491 391 685 327 298 557 391 613 2315 1550.1300000000 89 2315 7 6 1549.9000000000 1551.0100000000 1.1100000000 181 7202 1.0000000000 1 1 1550.1300000000 75.6666666666 6 60 75.6666666666 False False 80 68 76 73 72 85 2316 1554.4900000000 89 2316 58 45 1553.3800000000 1556.0000000000 2.6200000000 184 819 4.0000000000 1 1 1554.4900000000 253.6000000000 45 100 253.6000000000 False False 58 110 1965 100 113 238 62 59 59 147 130 92 177 1218 189 1018 122 76 89 147 74 102 66 168 83 72 194 78 190 66 98 55 53 72 59 68 87 78 71 1019 63 1973 145 112 197 2317 1563.0200000000 89 2317 56 41 1562.2100000000 1565.5500000000 3.3400000000 187 6693 5.0000000000 1 1 1563.0200000000 120.0243902439 41 100 120.0243902439 False False 192 128 77 276 89 187 168 96 163 61 75 76 71 63 101 133 87 50 103 100 79 108 84 77 146 116 123 275 68 101 82 115 101 330 174 100 87 79 63 90 227 2318 1571.4800000000 89 2318 88 88 1570.6500000000 1571.8100000000 1.1600000000 191 1054 3.4000000000 1 5 1571.5000000000 3649.0675786495 88 100 6848.3522727272 False False 2138 2775 5951 3186 6004 7348 1045 6537 11012 83007 4395 3172 6254 2056 5191 373 1363 2867 12441 5033 2643 2034 6080 5926 4471 42889 6219 1895 728 3402 46270 1644 4677 719 2060 5727 2279 3000 1955 5971 2262 4157 1179 3632 6254 4435 1310 4651 7031 2731 6724 10521 8063 2648 3031 369 2821 2443 4447 701 3228 914 1912 1069 6351 6398 4215 6693 1842 1810 1656 1152 252 2695 35712 4835 686 80018 2875 519 2545 8502 3230 3025 1032 9703 7214 425 2319 1576.4900000000 89 2319 8 8 1575.0200000000 1576.7900000000 1.7700000000 193 7205 1.0000000000 1 1 1576.4900000000 147.8750000000 8 80 147.8750000000 False False 60 115 313 182 79 65 300 69 2320 1579.6400000000 89 2320 18 18 1579.2100000000 1579.9200000000 0.7100000000 194 7208 1.0000000000 1 1 1579.6400000000 268.7777777777 18 100 268.7777777777 False False 131 562 323 318 453 98 132 212 207 170 143 193 420 161 445 289 161 420 2321 1583.6100000000 89 2321 29 24 1583.0000000000 1584.4600000000 1.4600000000 197 1029 4.0000000000 1 1 1583.6100000000 116.2916666666 24 100 116.2916666666 False False 114 60 140 88 179 63 152 128 92 170 91 113 223 140 97 134 169 141 139 63 64 90 85 56 2322 1589.4800000000 89 2322 8 5 1588.8600000000 1589.6200000000 0.7600000000 201 7207 1.0000000000 1 1 1589.4800000000 186.6000000000 5 100 186.6000000000 False False 429 116 85 211 92 2323 1601.4300000000 89 2323 85 66 1598.8700000000 1604.1100000000 5.2400000000 206 7206 1.0000000000 1 1 1601.4300000000 416.6818181818 66 100 416.6818181818 False False 189 56 166 240 483 1219 77 1119 365 101 93 1328 135 77 171 72 405 1262 353 1586 64 223 72 462 111 558 76 301 1619 121 237 102 543 1828 1126 193 76 68 1768 917 1801 186 100 62 70 59 82 69 522 78 69 122 90 337 168 63 686 312 65 513 118 818 71 908 102 68 2324 1608.0000000000 89 2324 6 6 1607.6900000000 1608.4600000000 0.7700000000 208 7210 1.0000000000 3 3 1608.0800000000 111.2501537135 6 100 716.0000000000 False False 53 1010 1276 701 308 948 2325 1613.7700000000 89 2325 85 70 1612.1500000000 1616.2000000000 4.0500000000 210 1008 4.0000000000 1 1 1613.7700000000 261.4714285714 70 100 261.4714285714 False False 408 158 58 126 53 62 87 109 149 453 531 116 155 78 834 634 59 134 196 76 590 217 486 98 60 92 54 316 62 185 565 258 164 73 499 68 558 573 518 563 86 105 65 61 759 672 702 149 122 72 59 206 75 78 691 87 113 71 63 56 628 53 272 70 73 620 308 616 818 78 2326 1619.8200000000 89 2326 29 23 1619.0000000000 1621.1200000000 2.1200000000 215 7209 1.0000000000 1 1 1619.8200000000 119.2173913043 23 100 119.2173913043 False False 88 105 63 70 86 79 75 280 111 270 87 78 109 56 98 112 74 109 69 78 512 53 80 2327 1629.0700000000 89 2327 55 52 1626.7300000000 1630.4700000000 3.7400000000 220 1334 78.0000000000 1 1 1629.0700000000 1962.1346153846 52 100 1962.1346153846 False False 3102 68 672 506 101 4117 4702 2318 554 5941 5023 1888 85 437 5735 248 149 124 517 2191 176 981 64 7054 3528 1281 177 6648 4399 4516 76 553 480 435 6722 67 87 365 1343 292 330 5191 231 272 91 287 4103 2660 2302 1136 6983 723 2328 1632.6900000000 89 2328 85 76 1631.7100000000 1636.0000000000 4.2900000000 221 7216 1.0000000000 1 1 1632.6900000000 366.8026315789 76 100 366.8026315789 False False 150 206 323 427 165 347 2785 136 468 246 102 173 315 477 273 331 340 91 115 983 627 370 390 1139 625 78 251 71 539 67 228 391 142 410 462 162 84 398 538 230 90 131 99 366 325 106 78 219 172 555 230 493 146 269 438 460 263 357 528 582 260 571 1183 59 533 1385 348 198 59 213 378 328 137 81 66 516 2329 1641.7600000000 89 2329 90 77 1638.7800000000 1642.4500000000 3.6700000000 227 7215 0.5000000000 1 4 1641.8600000000 613.1471062292 77 100 272.4285714285 False False 358 427 167 171 273 302 97 454 1052 148 153 152 383 142 57 261 454 120 125 205 121 310 585 133 191 189 300 119 423 391 148 441 300 134 180 453 232 267 111 366 115 117 160 67 195 244 204 243 126 403 147 383 236 139 317 203 162 721 415 338 288 194 175 166 291 266 304 268 1200 346 169 111 202 305 330 155 377 2330 1645.4600000000 89 2330 41 36 1645.1300000000 1646.2200000000 1.0900000000 228 1381 2.5000000000 1 2 1645.3200000000 1154.6958524099 36 100 603.5555555555 False False 470 6243 186 98 493 74 231 234 63 273 1342 103 84 1790 125 113 225 124 164 377 96 149 762 163 150 124 88 738 848 1248 3950 165 94 60 195 86 2331 1649.5000000000 89 2331 100 82 1649.0100000000 1651.2200000000 2.2100000000 230 7212 1.0000000000 1 1 1649.5000000000 164.8780487804 82 100 164.8780487804 False False 239 141 110 60 84 194 143 233 206 297 78 86 129 168 117 166 100 75 275 279 140 119 212 201 191 210 310 112 52 102 142 121 232 131 124 224 157 158 140 304 142 146 84 196 160 92 145 201 74 398 247 210 121 138 97 112 122 85 90 139 79 113 391 183 114 203 120 81 89 190 329 293 99 313 243 99 194 184 88 289 100 165 2332 1654.4600000000 89 2332 13 11 1653.2200000000 1654.9000000000 1.6800000000 232 7220 2.0000000000 1 1 1654.4600000000 179.1818181818 11 100 179.1818181818 False False 634 93 101 74 128 188 56 106 310 201 80 2333 1664.8500000000 89 2333 119 78 1663.0700000000 1669.6500000000 6.5800000000 236 1145 0.7777777777 26 63 1663.6800000000 19301.1462801960 78 100 2703.7307692307 False False 73 135 142 66 105 218 165 130 202 38961 2894 114 4344 99 103 90 1552 215 281 331 420 2992 25949 4322 83 121 81 18825 71 749 65 1856 120 225 213 2343 145 1834 90 1624 4691 4051 202 85 141 66 4073 1276 4455 143 320 72 64 132 111 75 106 173 160 201 183 103 66 112 29045 278 179 42254 113 63 148 1037 89 2406 122 1584 93 71 2334 1671.8800000000 89 2334 48 45 1671.2600000000 1673.7400000000 2.4800000000 237 7218 1.0000000000 1 1 1671.8800000000 125.1111111111 45 100 125.1111111111 False False 133 95 127 133 155 132 607 76 85 149 72 114 154 96 146 111 78 87 111 69 74 55 68 54 91 86 81 88 168 199 93 107 151 115 98 142 367 171 89 159 146 73 76 72 77 2335 1676.0500000000 89 2335 10 8 1675.3700000000 1676.3600000000 0.9900000000 239 7217 1.0000000000 1 1 1676.0500000000 86.8750000000 8 67 86.8750000000 False False 64 73 109 55 152 69 88 85 2336 1678.8100000000 89 2336 14 13 1677.1200000000 1679.3500000000 2.2300000000 241 7221 0.6666666666 2 3 1678.8100000000 291.9335307399 13 100 226.1538461538 False False 69 301 54 584 344 79 93 58 98 283 71 807 99 2337 1683.1200000000 89 2337 73 68 1682.5700000000 1683.6100000000 1.0400000000 242 6126 2.0000000000 1 1 1683.1200000000 146.0735294117 68 100 146.0735294117 False False 83 133 99 101 81 126 69 161 160 178 183 120 104 153 154 187 254 156 132 120 186 227 320 178 99 230 168 201 90 73 114 327 84 176 120 242 197 74 173 103 310 176 132 122 123 62 69 190 179 55 82 64 300 137 142 115 91 57 112 215 160 143 180 126 91 61 216 87 2338 1686.4800000000 89 2338 24 21 1686.0100000000 1687.2900000000 1.2800000000 243 7222 1.0000000000 1 1 1686.4800000000 135.1904761904 21 100 135.1904761904 False False 65 117 362 66 53 133 74 185 101 183 55 69 96 79 87 276 141 426 73 121 77 2339 1692.2400000000 89 2339 44 44 1691.9000000000 1692.7300000000 0.8300000000 244 7223 1.0000000000 1 1 1692.2400000000 218.2954545454 44 100 218.2954545454 False False 56 128 213 67 142 219 461 152 78 223 597 69 83 122 185 283 486 253 108 75 219 53 395 289 165 109 143 188 128 384 577 210 73 128 86 384 302 63 86 90 525 57 786 165 2340 1696.4400000000 89 2340 49 36 1695.6300000000 1698.8200000000 3.1900000000 246 7224 1.0000000000 1 1 1696.4400000000 109.3611111111 36 100 109.3611111111 False False 84 74 105 152 182 82 84 147 88 55 82 95 62 78 103 63 83 57 159 145 93 82 77 79 97 229 76 65 69 413 122 66 159 87 113 130 2341 1700.8800000000 89 2341 91 77 1699.7000000000 1701.5800000000 1.8800000000 248 1534 2.0000000000 1 1 1700.8800000000 211.9350649350 77 100 211.9350649350 False False 97 114 91 295 85 123 227 714 555 295 166 157 88 120 204 340 218 86 317 213 207 631 124 152 173 90 468 109 118 81 129 129 127 237 86 137 97 145 57 151 713 630 119 78 87 489 136 171 237 182 153 78 270 196 139 158 87 252 86 65 140 87 122 77 67 157 387 259 891 208 301 153 71 647 186 107 180 2342 1706.7300000000 89 2342 89 89 1706.4000000000 1707.8800000000 1.4800000000 250 1585 0.5000000000 1 8 1706.7400000000 8958.0198323651 89 100 2652.6292134831 False False 2977 2534 528 1101 3007 2384 4775 3579 1883 543 1798 5264 1660 5427 4046 1351 1881 7626 2850 1544 577 3052 3417 5842 85 4755 960 2292 1022 555 4011 1888 2166 2726 2082 3885 2823 4609 3498 2840 668 8912 1903 1395 230 1100 2033 4194 320 1464 4312 6750 10158 3036 4376 2152 148 1374 1061 2536 2496 1162 666 4468 158 2681 5774 2625 2786 224 1792 2831 1110 717 628 2252 729 1222 4160 1220 2821 1552 4474 1659 1189 364 7587 5217 3555 2343 1709.9400000000 89 2343 97 94 1709.3100000000 1710.2800000000 0.9700000000 251 1478 2.0000000000 1 1 1709.9400000000 1895.2872340425 94 100 1895.2872340425 False False 1350 2255 2342 2174 1577 2842 2780 3045 3841 744 2991 3538 2396 1680 1146 541 1274 2731 3435 3679 2515 1275 2707 2497 2606 450 616 3552 2030 1555 990 435 1879 2402 1235 1784 2467 1394 1320 1658 4057 1350 2129 662 1332 4228 2682 94 1035 2523 1479 89 2568 3450 2466 1342 2110 1644 910 134 2177 2607 2633 931 1301 768 1272 166 2058 2164 4498 703 115 2578 1819 1496 1594 1124 382 2427 599 3549 2377 887 3000 1387 2069 2508 1933 1910 797 3504 1698 1114 2344 1714.1200000000 89 2344 26 25 1713.2800000000 1714.7900000000 1.5100000000 252 1506 12.0000000000 1 1 1714.1200000000 446.2000000000 25 100 446.2000000000 False False 95 55 108 2346 69 69 107 1555 56 1191 51 69 67 85 58 98 78 86 110 155 1881 90 2462 134 80 2345 1718.1500000000 89 2345 71 68 1716.9300000000 1718.8100000000 1.8800000000 254 7228 1.0000000000 1 3 1718.1500000000 746.6488366085 68 100 322.0588235294 False False 57 82 65 369 363 81 183 268 90 238 566 702 362 57 183 597 1265 168 182 429 498 517 309 792 133 103 290 365 265 69 349 132 106 736 493 282 387 367 96 422 272 714 897 334 66 224 351 131 728 73 83 114 587 99 98 69 103 91 258 457 103 145 843 88 141 1440 285 88 2346 1722.7800000000 89 2346 88 88 1722.2100000000 1723.0600000000 0.8500000000 256 1441 23.0000000000 1 1 1722.7800000000 3022.3863636363 88 100 3022.3863636363 False False 2843 2516 549 1511 2032 1663 5412 3650 1719 3602 935 2312 6473 1256 3622 4141 2120 1727 8014 2141 1960 394 2897 2882 8343 1812 4981 1430 2825 1189 1365 773 6026 2096 2801 4478 1686 3318 2206 8013 2671 4786 715 12911 2670 1337 965 2054 2955 2264 5527 8363 11285 2564 2592 2654 1862 1497 3591 2536 1094 906 3621 2964 4729 2427 2078 1711 2794 1552 967 855 1978 1315 1073 1256 4032 2838 1485 3120 1362 5262 1195 1426 305 9633 4566 3914 2347 1727.3200000000 89 2347 45 41 1726.5800000000 1728.6900000000 2.1100000000 257 6408 3.0000000000 1 1 1727.3200000000 203.0731707317 41 100 203.0731707317 False False 101 143 139 70 1003 199 171 54 116 274 169 61 104 745 114 540 78 160 114 88 132 133 71 131 64 355 73 97 94 86 111 70 54 95 774 85 1122 62 109 63 102 2348 1735.1800000000 89 2348 15 14 1734.2800000000 1736.8900000000 2.6100000000 259 1806 0.3157894736 11 19 1734.4200000000 942.0162169875 14 100 579.5714285714 False False 107 52 3479 1080 921 61 65 54 59 75 405 1587 68 101 2349 1738.4800000000 89 2349 57 51 1738.0300000000 1739.7700000000 1.7400000000 260 7231 1.0000000000 1 1 1738.4800000000 292.7058823529 51 100 292.7058823529 False False 245 183 145 200 86 1003 919 467 119 370 624 135 307 164 260 310 396 102 216 149 226 57 99 427 298 247 786 817 82 198 365 388 496 220 134 360 262 415 131 330 132 128 164 83 95 76 397 75 798 162 80 2350 1747.8200000000 89 2350 100 94 1747.3900000000 1751.0500000000 3.6600000000 265 1739 0.7894736842 1 19 1747.7800000000 3903.3457843497 94 100 6541.5000000000 False False 7484 7024 1859 3770 5827 4941 11539 9024 5314 2539 2164 5894 13055 3698 10621 9933 5020 4985 17370 6964 5032 1508 7769 8018 15708 79 1233 11456 3713 6341 2926 1223 2075 12338 5503 6903 9010 4641 8123 6342 15193 8028 9448 1941 23985 5796 3597 252 2673 5397 8841 391 5284 11725 16989 22610 7078 7928 6745 132 4449 3965 7121 6098 3216 2121 10253 180 6917 12866 6847 6112 258 5175 7702 3905 2580 2269 5066 3371 617 3866 10609 2174 4195 7034 3800 10877 3809 3105 1030 19211 12002 9102 2351 1754.9000000000 89 2351 150 88 1753.8700000000 1760.6100000000 6.7400000000 269 7232 1.0000000000 1 1 1754.9000000000 671.7954545454 88 100 671.7954545454 False False 1300 1103 1135 208 383 1585 671 591 1801 629 524 571 913 270 758 523 203 971 1751 382 908 374 362 568 60 692 389 428 551 1031 305 374 604 339 1039 436 569 605 927 477 586 504 644 255 72 848 710 304 142 487 565 811 596 757 239 566 301 566 595 531 905 583 785 531 426 1777 339 93 1292 881 1140 993 871 375 1356 176 1353 742 1685 452 359 664 863 389 602 1111 286 700 2352 1765.7300000000 89 2352 107 85 1764.9100000000 1767.8200000000 2.9100000000 272 7234 1.0000000000 1 1 1765.7300000000 217.8000000000 85 100 217.8000000000 False False 338 366 90 72 127 198 199 243 286 107 90 107 123 173 243 506 259 81 178 361 267 59 169 229 219 261 84 252 134 139 81 357 256 382 147 292 246 271 195 399 131 80 609 142 162 221 129 93 160 135 383 373 287 328 102 182 67 290 185 97 561 212 184 335 195 251 424 238 152 152 272 243 126 138 304 129 190 149 198 110 200 103 102 180 623 2353 1770.2600000000 89 2353 73 60 1769.6100000000 1771.5100000000 1.9000000000 273 7233 1.0000000000 1 1 1770.2600000000 266.1000000000 60 100 266.1000000000 False False 73 110 275 268 52 191 224 65 131 394 626 163 96 374 893 115 138 237 265 448 684 102 109 302 244 79 340 69 647 84 464 230 178 213 334 234 568 728 157 65 69 94 228 98 651 88 143 492 121 99 67 89 183 119 93 738 79 1188 239 119 2354 1776.8800000000 89 2354 88 88 1776.2400000000 1777.2100000000 0.9700000000 276 1627 1.6000000000 1 5 1776.8800000000 2838.4797358764 88 100 2067.4090909090 False False 1477 1612 507 761 1383 1209 3037 2081 1281 13384 520 1418 3179 864 2069 2240 1089 882 3398 1406 1145 360 1630 1587 3626 6927 2863 810 1716 636 6551 508 2778 1315 1312 2087 1045 1811 1328 3766 1497 2160 483 4605 1336 709 541 1210 1892 1251 2731 3486 4818 1477 1254 1428 1093 912 1867 1147 680 453 1880 1999 2896 1721 1163 1151 1616 744 420 455 1059 775 8901 972 2611 11520 961 2080 806 2546 868 638 223 4517 2770 2012 2355 1784.6100000000 89 2355 104 64 1782.7400000000 1786.5200000000 3.7800000000 278 1665 1.6000000000 3 5 1785.2800000000 262.5078877146 64 100 114.0312500000 False False 78 107 62 83 77 83 235 67 76 134 174 62 88 447 87 65 154 87 191 142 100 60 76 79 113 56 69 69 110 99 98 55 71 427 193 67 113 78 112 232 186 70 143 152 63 87 134 91 53 73 103 63 61 80 74 74 139 90 75 94 207 183 59 168 2356 1791.2500000000 89 2356 103 89 1790.1600000000 1793.5500000000 3.3900000000 280 2178 2.0000000000 12 23 1791.2200000000 14458.5314024524 89 100 1469.5505617977 False False 391 428 591 350 541 1158 327 238 1016 24524 955 240 261 279 751 720 336 280 836 274 447 252 378 248 473 76 14889 263 412 242 578 15233 162 431 190 595 280 199 436 392 589 568 367 195 952 1416 819 281 205 682 407 286 293 975 389 235 483 316 374 190 403 793 170 595 241 773 184 580 1157 505 367 235 236 379 301 13911 135 249 24786 403 254 344 162 131 1011 157 327 778 529 2357 1795.2800000000 89 2357 10 10 1794.6700000000 1795.4900000000 0.8200000000 282 7235 1.0000000000 1 1 1795.2800000000 118.6000000000 10 40 118.6000000000 False False 59 81 65 173 72 330 59 68 107 172 2358 1798.1600000000 89 2358 5 5 1798.0300000000 1798.4600000000 0.4300000000 283 7236 0.8333333333 2 6 1798.1600000000 260.2323018588 5 100 1011.2000000000 False False 823 910 872 158 2293 2359 1800.1400000000 89 2359 21 21 1799.6100000000 1800.5400000000 0.9300000000 283 2154 0.6521739130 17 23 1800.2200000000 703.4865324207 21 80 178.3333333333 False False 96 110 539 178 261 159 73 72 811 417 75 52 57 66 60 67 77 75 89 84 327 2360 1804.7200000000 89 2360 88 88 1802.9000000000 1806.0800000000 3.1800000000 284 2051 0.8278688524 62 122 1804.6200000000 1098.5153507962 88 100 3514.6363636363 False False 6757 6374 2849 6977 1473 5600 628 2364 4296 988 1177 5438 823 3661 747 4133 7721 6487 1244 8021 6890 3445 3379 1508 2345 669 1157 5632 948 3006 714 5503 3213 3301 7484 3448 4927 1709 5555 2850 7416 1605 2214 2261 1818 896 3287 2433 1376 5643 2542 1112 900 7301 2183 3517 6936 7025 6095 3283 1562 2717 6743 538 1494 8232 1029 5401 6742 4907 4039 2972 1993 5672 538 7228 1091 1326 7542 338 6511 1139 5661 971 2145 918 731 3824 2361 1808.2300000000 89 2361 7 5 1807.7700000000 1808.4900000000 0.7200000000 286 7238 0.6666666666 3 3 1808.0500000000 100.0000000000 5 100 110.6000000000 False False 87 149 82 180 55 2362 1813.6400000000 89 2362 88 88 1812.3100000000 1814.2800000000 1.9700000000 287 1895 9.0000000000 1 6 1813.6500000000 6832.9722612477 88 100 147075.8636363640 False False 115842 83112 79826 248418 279134 141170 256457 160093 158107 1751 171860 239728 186349 129197 249039 13931 192258 244167 144567 199639 253754 99346 182045 164076 162119 1850 145508 177666 260923 58623 1183 104778 184533 8435 263174 236449 72116 183486 81184 143064 100292 187554 57632 181959 138934 156230 115264 189293 254281 278329 138687 143829 137700 106533 228838 8928 281954 252441 223193 11195 37943 49172 102430 296994 246109 193089 267424 97060 82028 124883 80120 90924 5250 99989 664 122579 295237 2050 130805 260719 199439 176226 122077 185814 66451 138223 187697 9257 2363 1815.2400000000 89 2363 6 6 1815.0500000000 1815.7100000000 0.6600000000 287 1947 24.0000000000 1 1 1815.2400000000 212796.5000000000 6 33 212796.5000000000 False False 258343 129567 146717 252362 258819 230971 2364 1825.0400000000 89 2364 278 90 1817.2800000000 1832.5000000000 15.2200000000 291 7239 1.0000000000 1 1 1825.0400000000 14207.7555555556 90 100 14207.7555555556 False False 581 331 185 204 91 386 303 82494 335 763 143 192 138 157 631 681 341 92 134271 364 388 99 179 79894 424 72 618 117920 181 93 186 484 271 306 411 96 275 494 325 116001 464 142 110 1582 142864 99584 98 181 110 150 89 154 123158 118754 128737 421 442 270 83 397 252 330 157 105 692 88 446 349 203 97 342 374 228 146 94 202 97 284 357 159 1126 142 77 312 145 157 234 111709 208 396 2365 1835.4000000000 89 2365 82 55 1833.5900000000 1836.6300000000 3.0400000000 294 1829 0.7282608695 36 92 1835.6200000000 418.6433779922 55 100 929.0909090909 False False 92 114 66 105 137 171 97 74 16216 71 149 171 64 118 132 88 97 165 7503 184 82 6344 224 137 134 66 158 135 225 108 92 129 130 180 231 73 145 82 127 61 174 136 74 56 86 119 72 2629 124 121 12378 77 147 96 134 2366 1840.2400000000 89 2366 88 88 1839.7000000000 1841.1900000000 1.4900000000 296 2590 0.6976744186 4 43 1840.8200000000 7635.0677211137 88 100 3623.5568181818 False False 1489 2223 2789 3477 2187 3136 5330 4635 3426 26233 1385 5194 4336 2423 1195 1495 3053 3704 4463 3588 3524 1331 3255 2914 5258 8739 5286 3319 2843 1613 7974 1449 4655 1766 4896 7642 1399 2174 2341 11879 1654 5612 752 2874 3304 1811 622 4329 2576 2024 6847 5185 3364 3020 1528 2082 3253 4195 8590 1924 753 934 1806 3105 3481 4649 1171 2454 1230 2505 889 426 900 1398 2715 2639 3100 17219 3358 1612 4639 6416 2002 506 630 8562 2611 1599 2367 1846.1800000000 89 2367 68 60 1845.4800000000 1847.1800000000 1.7000000000 299 7240 1.0000000000 1 1 1846.1800000000 145.1166666666 60 100 145.1166666666 False False 135 136 152 191 106 323 190 98 245 143 132 93 137 90 99 128 77 203 202 326 114 66 107 126 116 134 93 208 88 169 166 134 219 145 119 378 178 112 141 85 124 302 77 68 97 191 109 125 140 73 71 180 88 88 112 160 127 73 215 183 2368 1851.0400000000 89 2368 88 88 1850.5400000000 1851.8600000000 1.3200000000 301 2495 0.4640000000 6 125 1851.0500000000 115065.1788722160 88 100 17352.2727272727 False False 24966 5748 3002 2155 3223 8980 2355 9869 4253 25603 3959 893 28219 4850 4288 3011 1041 791 76087 44913 1316 3905 11285 6379 37879 20681 25736 1038 1005 5366 14180 2279 121058 2234 1521 107126 18571 6542 3304 121411 3030 84145 1716 98023 8388 4006 3299 9822 2129 710 22153 86424 47104 4202 5487 3833 997 1682 3972 3228 2739 1635 4300 2520 3679 67781 1411 6480 3284 4804 3767 2429 1303 6612 17328 29576 2168 31579 6539 779 969 58774 21734 2006 2196 68923 4150 2163 2369 1856.5300000000 89 2369 89 89 1856.1400000000 1857.1600000000 1.0200000000 303 7242 0.6666666666 1 3 1856.5400000000 117.2793085393 89 100 852.6853932584 False False 429 762 388 1311 529 466 420 1321 927 2166 2404 974 729 671 437 676 1851 1548 981 1336 566 1426 1870 945 164 2054 994 270 219 743 501 253 956 532 424 636 670 992 761 558 419 594 2830 2244 211 483 1090 622 390 1546 2298 1418 1232 635 836 196 148 1467 1295 1852 216 262 327 769 149 369 878 967 428 267 620 711 646 541 424 208 572 662 475 1012 354 1079 1219 546 1275 347 1658 814 428 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 2370 1860.3600000000 89 2370 88 88 1859.8300000000 1861.1000000000 1.2700000000 304 2385 0.4844720496 3 161 1860.5200000000 70260.0470299207 88 100 14851.1363636364 False False 21065 3824 1593 1627 2338 6381 1614 6958 1983 21706 2874 488 24172 3285 3251 1819 241 310 72450 37059 487 2564 10511 4897 35140 17138 21225 410 715 4301 11002 968 111094 1543 437 95605 16400 5638 2017 106353 1518 75509 1141 91965 6751 3267 2241 7147 1445 217 17556 73422 47613 2900 4697 2773 516 627 2548 2225 1734 878 2740 1761 2579 60124 1597 4028 1705 2776 2316 1461 930 4173 14623 24525 1539 25235 3636 457 471 51828 18553 1790 1420 60062 3003 1395 2371 1866.3200000000 89 2371 137 84 1863.5700000000 1867.0800000000 3.5100000000 305 2377 81.0000000000 1 1 1866.3200000000 4267.2738095238 84 100 4267.2738095238 False False 65 215 464 328 66 278 800 393 498 75826 176 409 442 160 330 980 209 240 335 264 400 221 290 283 416 66341 514 288 322 154 39498 221 194 279 546 804 93 168 368 917 499 457 91 361 252 115 304 100 250 787 383 103 328 210 478 418 614 1136 377 186 172 755 455 245 459 278 257 417 268 88 257 195 54378 389 265 93882 456 195 545 502 127 623 222 777 2372 1870.9800000000 89 2372 83 79 1870.3800000000 1872.2200000000 1.8400000000 307 2312 38.0000000000 1 1 1870.9800000000 472.0506329113 79 100 472.0506329113 False False 428 163 137 81 141 379 143 217 270 4742 329 173 197 179 131 90 533 480 104 142 243 232 326 3124 325 76 129 137 2400 112 559 69 181 488 258 210 114 592 183 341 56 661 123 317 134 337 835 589 168 373 140 65 97 165 114 293 117 194 620 173 189 185 163 93 56 202 3698 330 163 5230 207 74 123 515 265 77 668 177 148 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 2373 1876.8500000000 89 2373 87 87 1876.3700000000 1877.6000000000 1.2300000000 308 3174 0.7454545454 9 55 1876.8000000000 68323.1829055643 87 100 11205.0919540230 False False 9668 3089 2349 1270 2333 5518 4490 6573 3216 36973 1687 810 16019 1800 2006 1999 374 598 39477 24658 707 1739 3986 5362 19402 25187 15035 680 2279 2723 17350 2221 75431 3388 764 67207 8834 2573 1443 76226 1151 55325 639 46166 3270 1759 1142 7452 1477 406 11702 44868 17636 1585 3384 3474 665 762 3064 3179 1858 566 1342 5085 2393 46356 740 4136 1880 1855 2410 900 1083 6340 25373 18762 4334 41413 3266 2317 502 36301 12370 1075 39083 2688 3865 2374 1881.9200000000 89 2374 89 88 1881.3800000000 1884.2000000000 2.8200000000 311 3064 0.4814814814 3 81 1881.8200000000 36515.9272219343 88 100 6289.3750000000 False False 21092 1194 892 736 502 1673 581 6007 2828 1400 5270 1648 19656 2166 1138 2399 1115 1211 43090 32854 1248 1629 7363 5249 13281 1325 6671 762 307 878 535 1684 2836 628 2598 1959 16955 5025 1367 7369 1479 1771 931 4622 8042 5548 1758 4015 843 544 7169 38863 41969 1936 3228 1572 1367 1416 1124 1452 1317 1260 1730 488 3157 39459 1066 1506 1409 3355 1232 1495 979 2977 1169 26131 422 1268 3842 405 1809 29984 18128 4592 1053 42325 2241 1896 2375 1886.8200000000 89 2375 70 68 1886.1500000000 1888.6300000000 2.4800000000 311 7241 1.0000000000 1 1 1886.8200000000 185.8235294117 68 100 185.8235294117 False False 88 140 217 131 156 353 367 176 208 253 82 255 147 185 240 79 155 63 178 87 107 440 95 190 122 313 204 183 65 252 64 126 90 359 129 225 457 181 234 64 215 393 183 209 140 217 67 80 274 197 179 326 239 349 123 126 143 76 332 129 103 387 113 66 81 172 174 83 2376 1893.6100000000 89 2376 95 88 1891.1800000000 1894.2400000000 3.0600000000 313 3319 3.0000000000 1 3 1893.6000000000 1061.5111782117 88 100 818.6363636363 False False 4456 287 122 143 148 1322 278 309 143 1372 108 116 631 397 516 2067 183 85 1904 1625 128 210 420 446 1104 1796 409 93 166 888 349 155 2364 125 358 1040 2285 1079 256 1423 616 1351 168 8823 392 270 444 470 211 189 332 2110 7201 426 644 818 221 93 124 981 318 310 809 184 259 1693 620 284 267 615 168 206 632 489 820 355 230 974 232 95 132 1263 882 366 101 1299 377 870 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 2377 1897.3200000000 89 2377 88 86 1896.7800000000 1898.1100000000 1.3300000000 314 3345 0.5263157894 5 38 1897.2500000000 9470.6077474605 86 100 1811.4767441860 False False 1363 493 368 208 327 682 708 1015 519 5721 327 86 2841 261 265 238 65 6712 4356 82 299 574 909 3149 3838 2637 78 383 351 2740 339 12147 639 98 10673 1315 295 188 12294 99 9243 87 6500 583 299 142 1227 159 1982 7651 2328 195 477 444 72 89 519 432 252 63 119 904 290 8183 144 655 281 256 380 142 154 989 3988 3491 709 6036 519 379 79 5781 2211 237 155 6347 363 569 2378 1900.9100000000 89 2378 57 51 1899.2000000000 1901.9900000000 2.7900000000 314 7243 1.0000000000 1 1 1900.9100000000 118.9411764705 51 100 118.9411764705 False False 96 65 118 283 280 122 152 236 186 79 96 140 83 124 66 130 95 95 64 73 93 77 83 115 65 121 108 206 70 120 243 80 152 64 115 120 143 78 79 119 81 72 207 85 52 54 225 95 109 184 68 2379 1905.8800000000 89 2379 89 88 1905.0500000000 1907.3500000000 2.3000000000 315 7244 0.7500000000 2 4 1905.8800000000 443.5566406506 88 100 990.5113636363 False False 1536 712 706 508 582 2820 1244 1109 1072 870 294 889 818 1038 1264 1389 1502 967 1152 1314 1192 433 1096 758 1601 763 1038 726 403 954 441 274 1317 315 2040 1415 904 1497 925 2449 1508 1160 284 1915 662 366 489 1058 676 348 1218 1548 3152 1233 1701 668 617 1018 1066 858 367 481 1722 430 1102 1358 1398 779 575 869 197 211 353 443 1665 598 734 1199 688 287 1615 1520 649 145 196 2107 1024 581 2380 1914.7900000000 89 2380 101 88 1913.8800000000 1918.2000000000 4.3200000000 316 2769 3.0000000000 1 1 1914.7900000000 876.9204545454 88 100 876.9204545454 False False 306 404 390 1128 337 852 427 1495 691 5867 612 2682 775 255 383 154 442 1358 1155 750 833 185 1414 1445 1200 4349 785 520 178 332 2825 608 1039 122 551 945 297 587 360 1697 366 836 96 755 985 616 200 1330 374 1959 832 975 946 438 888 106 1389 780 2437 105 268 298 360 364 1266 891 215 551 412 471 414 153 62 712 2121 690 310 4949 1185 286 608 800 421 349 103 1165 504 93 2381 1921.1300000000 89 2381 89 89 1920.4600000000 1922.5100000000 2.0500000000 316 2770 7.0000000000 1 1 1921.1300000000 868.9662921348 89 100 868.9662921348 False False 3007 412 353 104 343 1741 1282 694 582 355 67 987 647 969 1297 321 2063 1116 267 280 819 523 1695 147 53 961 196 496 1027 118 2067 191 627 1466 1651 1344 422 2167 763 1298 230 7805 772 512 191 498 557 615 239 1082 2322 8409 646 932 603 57 87 229 706 349 280 1063 81 826 469 1315 1104 149 505 266 587 144 224 380 208 119 456 363 94 307 324 524 1531 615 516 173 1710 777 469 2382 1927.8200000000 89 2382 84 82 1927.1100000000 1928.9300000000 1.8200000000 322 2808 2.0000000000 1 1 1927.8200000000 501.6097560975 82 100 501.6097560975 False False 2183 124 80 84 77 516 186 174 78 824 221 527 258 376 478 65 1138 677 66 156 321 236 768 991 318 78 424 408 1291 86 156 661 1250 745 149 850 248 730 140 5383 361 246 283 146 188 91 254 1304 5442 211 283 436 76 132 234 127 170 360 235 192 684 413 119 126 265 109 180 184 125 532 188 83 1064 81 114 623 349 404 105 715 239 138 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 2383 1932.7700000000 89 2383 83 83 1932.2200000000 1933.4100000000 1.1900000000 323 2972 0.4285714285 3 14 1932.7400000000 940.5052872899 83 100 2018.5180722891 False False 3207 1745 1951 730 1352 6526 2072 2599 2567 333 1139 1921 2248 2639 2592 2893 1309 1929 2776 2446 938 1857 1912 2879 2679 1631 991 1982 528 2465 656 4969 3437 1913 3075 2197 4610 2727 2475 577 3404 1010 568 857 2669 1595 345 3037 3090 4274 2663 4039 1326 1028 2041 2234 1691 753 756 3629 1097 1875 3219 2678 2044 1267 2174 382 268 726 818 1450 1208 1482 524 3503 3248 1723 323 360 3579 1968 1140 2384 1937.1800000000 89 2384 14 11 1935.1800000000 1938.5800000000 3.4000000000 326 7250 1.0000000000 1 1 1937.1800000000 181.6363636363 11 100 181.6363636363 False False 230 123 162 252 125 145 58 114 115 293 381 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 2385 1940.1600000000 89 2385 88 88 1939.5200000000 1940.8700000000 1.3500000000 326 2818 0.8405797101 3 69 1940.1600000000 7220.5868599923 88 100 35715.8863636364 False False 11771 10131 10838 60820 28957 25183 36656 56423 17378 2125 70635 62351 31878 19412 35507 5231 12566 74112 80219 22263 18353 17305 63490 51155 87997 2292 101024 13060 16387 10846 445 12033 109277 2754 20953 89847 8825 53926 9565 157878 9504 77710 9085 95459 109979 71109 21619 68177 37063 49215 107906 62822 69135 11155 46708 3147 41644 17777 82013 4619 5403 6578 10375 19772 44976 20049 39378 12309 10032 28790 10672 12750 1452 25611 446 14313 33020 2030 26290 13584 18079 51589 14489 59607 12328 79614 49290 2458 2386 1946.0300000000 89 2386 89 82 1944.1700000000 1947.8600000000 3.6900000000 327 3004 0.2692307692 1 26 1946.5800000000 2166.5339387541 82 100 567.4390243902 False False 75 316 473 1406 263 414 68 585 3595 1572 2781 60 267 161 201 375 1376 290 115 825 275 353 107 98 72 2925 59 455 101 404 2127 248 105 61 186 212 150 130 248 80 218 1785 1014 245 282 81 2044 148 86 146 346 244 1228 706 572 171 710 260 232 75 390 287 67 770 236 129 237 348 123 150 2492 66 4686 148 125 378 77 942 144 121 155 252 2387 1950.2500000000 89 2387 73 72 1949.4800000000 1951.9100000000 2.4300000000 328 7249 1.0000000000 1 1 1950.2500000000 435.7500000000 72 100 435.7500000000 False False 929 204 192 59 147 1907 447 489 292 337 310 510 914 580 359 355 239 107 339 489 615 420 149 130 296 93 276 120 1475 690 263 1294 363 730 473 396 1033 80 373 274 586 774 1603 587 891 261 133 250 384 462 93 742 181 281 555 515 220 155 408 145 82 142 68 168 71 976 519 193 65 494 344 278 2388 1955.3300000000 89 2388 29 25 1952.7000000000 1956.3500000000 3.6500000000 330 7248 1.0000000000 1 1 1955.3300000000 88.4800000000 25 67 88.4800000000 False False 65 224 74 62 81 210 81 71 77 57 82 100 70 68 67 100 97 63 110 58 108 85 61 76 65 2389 1960.0200000000 89 2389 74 68 1959.0000000000 1961.2800000000 2.2800000000 332 5911 0.4000000000 9 15 1959.5000000000 636.0198088768 68 100 352.6764705882 False False 57 67 383 178 148 63 188 3529 1325 175 100 80 113 140 133 1425 187 314 128 158 1432 78 92 220 1077 173 93 62 158 130 407 117 118 94 1969 1132 205 67 72 214 81 825 157 77 147 162 78 89 155 191 167 108 222 102 142 220 255 112 360 85 1544 83 126 142 1284 82 61 124 2390 1967.1800000000 89 2390 50 40 1966.3000000000 1968.7500000000 2.4500000000 334 7247 1.0000000000 1 1 1967.1800000000 138.9500000000 40 100 138.9500000000 False False 232 95 195 277 129 53 140 183 206 101 52 206 249 79 121 89 296 128 140 113 207 91 101 74 103 71 172 69 136 131 231 116 132 64 95 89 109 211 162 110 2391 1972.7300000000 89 2391 41 29 1970.9600000000 1973.8100000000 2.8500000000 335 7246 1.0000000000 1 1 1972.7300000000 202.3448275862 29 100 202.3448275862 False False 139 61 247 142 76 263 54 164 413 60 53 148 164 129 105 61 212 204 742 75 331 763 99 104 86 406 239 106 222 2392 1978.6400000000 89 2392 90 85 1977.8000000000 1979.9400000000 2.1400000000 336 3728 4.0000000000 2 4 1978.6000000000 130.0578881444 85 100 287.3411764705 False False 180 309 200 410 164 252 219 385 327 74 260 652 249 166 152 102 278 457 398 333 591 128 443 404 638 97 403 427 107 105 224 668 134 341 560 120 206 280 1006 244 502 89 450 439 239 121 309 182 354 394 373 304 328 231 121 373 581 505 123 119 102 244 182 257 382 96 253 302 157 214 111 290 82 237 151 393 113 429 347 196 170 59 511 206 110 2393 1984.1600000000 89 2393 5 5 1984.1200000000 1984.2500000000 0.1300000000 338 3740 0.9551282051 19 156 1984.1200000000 4667.9862037531 5 100 6640.2000000000 False False 8900 6375 3996 4195 9735 2394 1987.4700000000 89 2394 81 79 1987.0300000000 1988.2400000000 1.2100000000 338 3749 0.6666666666 4 21 1987.4500000000 861.8542368717 79 100 1079.9240506329 False False 254 141 223 1426 1055 364 1564 2142 307 2020 1440 1552 369 1209 78 373 1451 3552 365 481 248 1948 2098 1954 2441 331 673 180 215 1688 515 1484 184 2123 182 2605 196 1596 196 1947 3206 2146 337 1790 1203 1159 2542 2781 4057 202 1480 69 1038 431 1593 123 143 229 1086 1341 349 1947 237 140 306 196 273 215 190 930 276 678 434 1924 249 2161 179 2803 1701 2395 1990.3600000000 89 2395 5 5 1990.2400000000 1990.7600000000 0.5200000000 339 7254 1.0000000000 2 2 1990.4600000000 100.0000000000 5 100 617.4000000000 False False 806 236 368 856 821 2396 1997.4600000000 89 2396 86 84 1996.9500000000 1999.0200000000 2.0700000000 341 3903 5.0000000000 1 1 1997.4600000000 394.1309523809 84 100 394.1309523809 False False 98 158 324 629 361 324 176 428 500 1905 339 1171 371 122 271 71 269 855 381 246 559 196 423 443 359 1008 467 392 119 123 1184 339 420 86 295 293 56 188 180 725 109 310 94 243 528 283 155 424 312 556 583 308 324 187 258 507 571 872 129 80 100 382 357 334 95 346 156 157 217 130 330 2156 239 181 1614 544 134 312 312 110 122 136 587 369 2397 2003.1700000000 89 2397 30 28 2002.2500000000 2003.9700000000 1.7200000000 344 7253 1.0000000000 1 1 2003.1700000000 149.7142857142 28 100 149.7142857142 False False 254 76 378 57 83 149 304 107 132 181 119 121 232 64 77 281 59 105 65 215 214 269 125 98 72 186 80 89 2398 2010.1600000000 89 2398 38 29 2007.4000000000 2011.9200000000 4.5200000000 346 7252 1.0000000000 1 1 2010.1600000000 162.9310344827 29 100 162.9310344827 False False 61 98 64 99 94 97 105 374 444 169 115 156 194 104 111 91 120 173 162 169 175 153 435 85 75 367 98 86 251 2399 2022.3500000000 89 2399 87 70 2021.4900000000 2025.6900000000 4.2000000000 350 7251 1.0000000000 1 1 2022.3500000000 124.0714285714 70 100 124.0714285714 False False 171 100 71 91 299 111 128 73 258 144 87 129 105 117 129 71 103 82 120 196 79 155 61 71 65 81 109 77 245 185 72 191 132 124 127 128 191 110 99 66 78 125 107 242 145 201 81 106 67 152 111 57 149 96 105 148 85 62 113 71 366 63 174 163 140 72 77 130 122 124 2400 2027.5400000000 89 2400 17 16 2026.8300000000 2028.3400000000 1.5100000000 352 6417 1.0000000000 1 2 2028.2300000000 100.0000000000 16 80 108.5000000000 False False 98 71 70 56 259 126 63 60 105 154 152 113 64 63 53 229 2401 2034.0300000000 89 2401 5 5 2033.7000000000 2034.1800000000 0.4800000000 354 3412 0.6875000000 7 16 2033.9400000000 475.9973791770 5 100 926.4000000000 False False 1113 327 402 1832 958 2402 2039.9800000000 89 2402 11 10 2039.3000000000 2041.1400000000 1.8400000000 356 7257 1.0000000000 1 2 2039.8800000000 129.5873058871 10 80 143.2000000000 False False 96 266 61 63 97 127 97 98 450 77 2403 2045.9700000000 89 2403 95 91 2045.0100000000 2047.2800000000 2.2700000000 359 3436 2.0000000000 1 1 2045.9700000000 238.6703296703 91 100 238.6703296703 False False 323 236 109 168 180 452 191 348 337 643 198 347 117 362 255 260 307 216 314 403 161 236 333 175 271 164 484 166 198 84 322 234 98 243 80 314 229 197 237 118 395 399 149 242 246 396 127 169 245 210 95 75 141 328 169 431 287 163 187 233 156 242 158 171 232 206 56 83 247 312 333 173 226 87 139 273 258 190 392 180 231 632 388 115 282 207 124 218 104 348 159 2404 2051.9100000000 89 2404 5 5 2051.6700000000 2052.3500000000 0.6800000000 362 7255 1.0000000000 1 1 2051.9100000000 99.4000000000 5 50 99.4000000000 False False 76 95 136 118 72 2405 2066.8400000000 89 2405 37 25 2064.5300000000 2070.4000000000 5.8700000000 368 7256 1.0000000000 1 1 2066.8400000000 84.7600000000 25 67 84.7600000000 False False 115 90 109 74 133 77 63 90 53 57 61 77 75 73 123 73 138 67 61 78 58 75 92 62 145 2406 2078.8800000000 89 2406 88 88 2078.0500000000 2080.4400000000 2.3900000000 374 3496 7.0000000000 1 2 2078.9000000000 462.3718659963 88 100 6563.4318181818 False False 1935 1750 21137 2431 30409 40338 2163 3646 39618 6786 2723 3372 2082 1594 33116 701 2187 3254 4001 2657 2504 1149 3462 2479 3826 6248 3620 1595 787 14513 6399 2198 4008 274 2368 4045 1267 2464 1451 5781 1979 3117 693 3696 4467 2388 1355 2603 41750 1935 4020 3124 4216 1990 2082 449 2094 2176 2772 581 20820 1454 1740 893 39387 2711 37094 31087 1602 2099 1806 987 213 2148 2406 1856 2938 6680 3380 754 1999 2833 1259 2100 670 4130 38338 373 2407 2084.9600000000 89 2407 29 26 2083.9500000000 2085.7800000000 1.8300000000 376 6560 0.4000000000 2 5 2085.0200000000 190.9633781160 26 100 204.8076923076 False False 150 76 420 61 57 57 98 70 107 612 145 73 77 83 118 56 224 76 60 283 54 162 60 2001 70 75 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 2408 2091.8000000000 89 2408 88 87 2090.5100000000 2092.9800000000 2.4700000000 378 3603 1.1111111111 6 9 2091.7400000000 421.9694869174 87 100 884.8965517241 False False 775 930 837 527 820 1139 1087 1315 1340 483 442 769 1561 641 787 260 469 749 1903 1607 782 485 676 1040 1776 85 2413 622 465 414 98 431 2028 402 750 1724 619 456 724 2916 551 1775 267 1414 768 434 357 1127 842 421 2271 2086 1184 725 661 346 544 797 1398 374 463 210 674 1004 1204 1713 205 1149 814 524 394 288 753 393 1305 884 222 868 476 598 1624 837 194 291 2765 979 466 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0ae47e69-3fa6-471b-bfdf-af84e4d3201f Ferulic acid, trans- (2TMS) A210001 101 C16H26O4Si2 True False False 1 2409 2099.3400000000 89 2409 69 58 2098.2600000000 2100.6600000000 2.4000000000 380 3659 8.0000000000 2 3 2099.2400000000 481.6241614654 58 100 406.4655172413 False False 93 145 92 144 345 287 3337 85 286 99 272 98 85 168 103 140 67 141 2708 68 134 220 2359 177 141 88 155 165 82 149 85 69 139 93 62 84 62 89 70 202 124 219 270 320 113 78 124 92 2564 70 5482 115 80 61 109 71 166 129 2410 2107.2400000000 89 2410 10 10 2106.4000000000 2107.8900000000 1.4900000000 382 7259 0.5000000000 3 4 2107.3100000000 100.0000000000 10 50 96.3000000000 False False 58 74 77 50 101 118 73 123 185 104 2411 2114.4000000000 89 2411 72 55 2113.3700000000 2115.8800000000 2.5100000000 384 6354 3.0000000000 1 1 2114.4000000000 138.3272727272 55 100 138.3272727272 False False 77 103 67 72 70 121 95 87 105 72 68 103 67 68 119 74 100 118 340 210 75 598 99 60 538 77 81 611 62 396 335 64 101 83 172 174 72 61 62 83 56 318 62 95 168 80 100 61 149 107 71 108 91 121 81 2412 2120.6900000000 89 2412 33 27 2120.1100000000 2124.6000000000 4.4900000000 386 6337 0.5714285714 2 7 2120.7200000000 351.5786913347 27 100 163.7407407407 False False 63 85 77 80 71 51 56 227 171 516 104 542 61 585 408 293 57 130 75 156 129 55 138 66 61 80 84 2413 2130.3700000000 89 2413 12 10 2129.4300000000 2130.9000000000 1.4700000000 391 7258 1.0000000000 1 1 2130.3700000000 82.5000000000 10 83 82.5000000000 False False 54 86 78 98 61 74 104 59 89 122 2414 2136.2000000000 89 2414 80 76 2134.6400000000 2136.9100000000 2.2700000000 394 4418 0.7804878048 12 41 2136.3300000000 2167.3611677477 76 100 632.0526315789 False False 360 760 101 1033 212 558 307 1074 546 1306 566 267 179 912 1176 987 476 875 159 466 483 1419 794 828 670 76 670 217 1326 1042 1140 245 340 741 2039 975 1061 117 1333 916 553 204 473 133 886 828 742 873 872 352 839 897 1128 98 129 821 179 500 116 208 761 217 86 185 247 965 431 1653 172 750 705 478 496 70 975 262 2415 2142.3400000000 89 2415 74 73 2141.5300000000 2144.3400000000 2.8100000000 395 4300 0.9328859060 10 149 2142.3100000000 23011.2147206112 73 100 19827.8219178082 False False 4641 29174 5473 46495 4215 10504 23126 16383 8551 54995 8052 4325 8338 38262 50737 15896 6985 39371 2252 13051 15585 56310 14697 28084 4673 7518 55319 46874 47144 3285 7625 29184 58183 37552 48036 1496 51831 16278 9018 2583 21936 6775 37399 14371 13883 17452 38775 15998 36985 39321 48167 4853 3333 36535 10374 7424 7298 11401 31515 4982 1113 2533 10671 132 6046 2008 31455 10505 3171 7447 1374 17013 13085 2416 2150.9200000000 89 2416 30 27 2150.3000000000 2152.3600000000 2.0600000000 398 7262 1.0000000000 2 2 2150.8100000000 100.0000000000 27 100 164.6666666666 False False 120 102 258 169 252 153 61 146 155 85 75 72 89 93 76 109 255 290 141 166 520 132 276 62 178 106 305 2417 2159.2200000000 89 2417 73 54 2157.6900000000 2160.6600000000 2.9700000000 400 4297 3.0000000000 1 1 2159.2200000000 178.1296296296 54 100 178.1296296296 False False 252 59 319 71 98 77 127 188 316 76 103 130 582 333 87 63 74 138 190 95 123 89 183 139 107 63 200 67 135 104 211 134 107 90 177 459 705 78 89 112 120 170 58 354 67 65 197 334 64 95 400 180 127 638 2418 2166.6800000000 89 2418 38 32 2165.1400000000 2167.3000000000 2.1600000000 401 7263 1.0000000000 1 1 2166.6800000000 126.2500000000 32 100 126.2500000000 False False 112 66 120 67 209 75 81 117 157 306 135 116 93 178 83 106 168 96 99 261 195 180 68 90 73 107 60 80 71 92 161 218 2419 2171.8800000000 89 2419 39 33 2170.8800000000 2173.2900000000 2.4100000000 401 4268 6.0000000000 1 1 2171.8800000000 118.4848484848 33 100 118.4848484848 False False 71 95 119 212 58 58 108 64 154 339 64 92 63 63 68 373 354 64 71 59 320 65 77 85 62 87 61 60 127 71 205 56 85 2420 2181.2500000000 89 2420 59 51 2179.9300000000 2181.9600000000 2.0300000000 402 4526 4.0000000000 1 1 2181.2500000000 154.7647058823 51 100 154.7647058823 False False 127 114 97 75 199 143 191 107 96 92 301 159 86 68 113 77 267 288 175 109 166 90 100 115 380 146 150 211 329 211 80 72 112 307 273 328 136 111 98 99 122 162 96 60 90 87 78 230 90 181 299 2421 2200.2900000000 89 2421 85 76 2198.8900000000 2201.1500000000 2.2600000000 411 7260 1.0000000000 1 1 2200.2900000000 123.2368421052 76 100 123.2368421052 False False 148 84 92 157 137 130 97 109 175 167 119 77 82 109 133 190 221 127 74 92 116 152 124 92 186 91 87 79 141 100 123 84 84 93 224 157 129 102 150 234 143 102 111 65 89 181 202 338 115 97 66 85 120 55 89 118 57 101 214 85 67 84 90 73 70 118 173 95 150 102 78 160 99 66 355 85 2422 2224.9800000000 89 2422 54 53 2223.9000000000 2225.7100000000 1.8100000000 420 4502 4.0000000000 1 1 2224.9800000000 169.6981132075 53 100 169.6981132075 False False 133 108 183 88 194 239 193 93 115 203 363 159 123 70 108 90 282 292 100 248 182 198 72 83 94 366 148 180 217 296 189 72 86 120 272 338 364 162 65 149 110 174 151 196 119 140 61 51 111 254 90 124 376 2423 2231.8600000000 89 2423 42 38 2230.6400000000 2232.5600000000 1.9200000000 423 7261 1.0000000000 1 1 2231.8600000000 110.2894736842 38 100 110.2894736842 False False 80 60 62 73 97 122 119 81 128 216 107 71 67 99 171 90 97 58 158 81 152 102 58 86 177 185 284 82 60 96 67 103 57 91 59 167 80 248 2424 2244.7200000000 89 2424 92 91 2241.5800000000 2245.7100000000 4.1300000000 427 4057 9.0000000000 1 1 2244.7200000000 1225.3516483516 91 100 1225.3516483516 False False 877 1252 979 3989 760 1349 340 1793 2134 562 1018 3313 1121 738 1417 428 2126 3666 1489 1001 2843 581 1899 1227 2097 363 290 1275 2028 151 570 154 664 1953 117 2969 1640 668 929 982 2734 1050 1672 434 1927 1389 906 166 524 1669 828 3258 1473 1333 1422 1405 887 387 3429 2837 4617 317 622 526 1094 167 1310 1112 894 150 1390 1039 1156 629 511 95 665 415 1289 215 336 932 313 2119 1157 600 864 247 1560 1410 274 2425 2258.8600000000 89 2425 84 57 2257.1700000000 2262.4000000000 5.2300000000 431 7265 1.0000000000 1 1 2258.8600000000 105.7719298245 57 100 105.7719298245 False False 107 106 55 89 150 148 158 85 82 77 87 62 80 106 87 132 96 109 143 135 253 62 155 83 160 77 165 64 94 108 120 60 59 103 54 75 224 101 71 110 82 62 119 197 97 87 145 112 91 100 120 100 70 86 75 120 74 2426 2265.8400000000 89 2426 21 20 2264.9500000000 2267.2600000000 2.3100000000 432 3949 2.0000000000 1 1 2265.8400000000 348.8500000000 20 100 348.8500000000 False False 657 105 85 176 64 808 167 161 85 163 115 167 167 195 69 71 3364 115 85 158 2427 2273.2000000000 89 2427 25 21 2271.9800000000 2274.7200000000 2.7400000000 435 5507 0.1904761904 13 21 2273.1400000000 204.2983201294 21 100 95.9523809523 False False 74 81 53 128 72 73 69 80 180 65 85 168 148 70 65 180 73 51 91 110 99 2428 2289.7400000000 89 2428 142 77 2284.6200000000 2295.1600000000 10.5400000000 438 4067 0.9178082191 10 146 2286.2100000000 7131.3740566420 77 100 26636.1818181818 False False 35099 22395 31561 72 90 31435 53 1124 49222 44239 54485 27513 61 95 24406 40011 55836 50024 26972 14613 37934 29979 61300 857 59187 18378 82 623 6613 56334 33768 44966 22516 26004 22872 59515 30897 46667 9003 52176 58565 52344 15581 22230 27865 60368 57456 57050 31319 11656 66 26750 26538 36888 128 5497 27646 100 50154 56 25300 16071 8422 15872 13719 801 43798 81 1431 16663 21681 58908 22355 45081 7544 55925 100 2429 2302.9300000000 89 2429 125 73 2300.4600000000 2305.6200000000 5.1600000000 440 4703 12.0000000000 1 1 2302.9300000000 496.7945205479 73 100 496.7945205479 False False 772 103 120 81 219 208 224 1700 220 232 1485 92 156 85 78 187 2903 1277 126 152 200 299 841 372 753 150 286 120 93 188 558 133 220 339 166 245 167 498 262 84 122 70 111 390 2353 3347 105 124 74 104 150 202 112 77 96 1264 227 146 130 59 54 98 825 1095 2003 240 120 2084 490 221 81 3172 126 2430 2327.1200000000 89 2430 24 20 2326.2500000000 2328.4600000000 2.2100000000 450 7264 1.0000000000 1 1 2327.1200000000 165.4500000000 20 100 165.4500000000 False False 68 73 463 94 281 115 257 56 88 90 139 86 73 63 61 364 128 644 70 96 2431 2341.9300000000 89 2431 5 5 2341.7600000000 2342.2400000000 0.4800000000 457 4621 0.8333333333 7 48 2341.8200000000 1509.8816989164 5 100 2014.2000000000 False False 2416 1954 1158 1567 2976 2432 2352.2200000000 89 2432 84 74 2350.4800000000 2354.1300000000 3.6500000000 462 5613 5.0000000000 1 1 2352.2200000000 222.8513513513 74 100 222.8513513513 False False 108 91 208 67 131 200 99 1140 194 276 246 148 115 167 401 293 171 76 193 177 278 809 337 75 79 500 87 305 105 124 222 147 76 82 454 112 231 269 265 160 98 187 76 137 385 323 347 117 69 152 168 298 109 174 70 252 76 113 91 69 64 119 645 194 135 1281 130 133 335 86 141 522 61 116 2433 2359.6900000000 89 2433 84 82 2359.0600000000 2360.5400000000 1.4800000000 463 4760 0.8135593220 27 59 2359.5600000000 215.4995738590 82 100 349.7926829268 False False 518 165 166 515 137 443 262 494 406 235 491 700 227 294 443 563 524 692 491 489 110 694 397 436 301 317 193 234 163 354 167 578 239 264 416 151 635 220 284 77 413 562 221 129 353 157 269 448 612 1060 322 284 248 360 412 429 287 179 198 254 334 194 572 191 277 211 347 202 159 159 358 339 242 408 225 272 576 241 179 915 263 337 2434 2369.1800000000 89 2434 6 5 2368.9400000000 2369.4900000000 0.5500000000 466 4739 55.0000000000 1 1 2369.1800000000 332.2000000000 5 100 332.2000000000 False False 421 324 227 97 592 2435 2387.7800000000 89 2435 48 39 2386.6800000000 2389.0800000000 2.4000000000 473 7120 1.0000000000 1 1 2387.7800000000 82.9230769230 39 100 82.9230769230 False False 62 60 135 63 81 81 113 73 66 56 88 60 65 71 109 69 58 120 65 57 54 60 141 122 86 57 134 71 79 127 74 135 90 85 67 63 85 79 73 2436 2391.0400000000 89 2436 7 5 2390.2600000000 2391.7500000000 1.4900000000 474 7122 1.0000000000 1 1 2391.0400000000 138.4000000000 5 100 138.4000000000 False False 165 76 74 177 200 2437 2405.6400000000 89 2437 5 5 2405.4100000000 2406.5000000000 1.0900000000 481 4544 0.8000000000 4 10 2405.6700000000 404.7036813116 5 100 1339.8000000000 False False 1741 1164 788 1140 1866 2438 2411.6800000000 89 2438 72 64 2410.7200000000 2412.6000000000 1.8800000000 481 7121 1.0000000000 1 1 2411.6800000000 148.3437500000 64 100 148.3437500000 False False 69 67 182 78 86 196 58 169 247 157 120 79 141 229 213 127 182 89 178 163 178 325 119 58 165 155 154 86 90 248 131 181 57 145 359 243 116 150 187 332 214 261 69 99 159 170 241 81 83 97 120 78 90 75 61 75 113 117 183 176 74 169 269 111 2439 2414.3900000000 89 2439 5 5 2414.0600000000 2414.9500000000 0.8900000000 481 4543 1.7500000000 1 4 2414.4600000000 140.7029064134 5 100 150.0000000000 False False 192 94 117 80 267 2440 2419.7800000000 89 2440 5 5 2419.4700000000 2420.8000000000 1.3300000000 484 7108 1.0000000000 1 1 2419.7800000000 277.2000000000 5 100 277.2000000000 False False 446 120 55 363 402 2441 2436.7200000000 89 2441 8 8 2436.0700000000 2437.0500000000 0.9800000000 489 7107 1.0000000000 1 1 2436.7200000000 65.1250000000 8 67 65.1250000000 False False 58 61 67 66 62 90 59 58 2442 2458.3000000000 89 2442 12 10 2457.8100000000 2458.9500000000 1.1400000000 492 5568 7.0000000000 1 1 2458.3000000000 312.1000000000 10 100 312.1000000000 False False 57 651 71 65 108 665 367 60 303 774 2443 2480.8600000000 89 2443 8 8 2480.3700000000 2481.4600000000 1.0900000000 501 7106 1.0000000000 1 1 2480.8600000000 66.2500000000 8 33 66.2500000000 False False 58 69 66 79 68 55 58 77 2444 2496.9400000000 89 2444 13 10 2495.8700000000 2497.5900000000 1.7200000000 506 7112 3.0000000000 1 1 2496.9400000000 151.9000000000 10 100 151.9000000000 False False 62 111 212 124 129 161 261 170 89 200 2445 2514.7600000000 89 2445 13 13 2512.7800000000 2515.7900000000 3.0100000000 510 4608 0.2187500000 18 32 2515.3500000000 167.0949223352 13 67 139.5384615384 False False 70 194 170 73 117 74 136 128 115 146 155 318 118 2446 2540.6600000000 89 2446 12 11 2539.8000000000 2541.3600000000 1.5600000000 515 7110 1.0000000000 1 1 2540.6600000000 161.0909090909 11 60 161.0909090909 False False 606 62 160 80 65 85 73 80 83 64 414 2447 2550.9600000000 89 2447 11 11 2549.8200000000 2551.3800000000 1.5600000000 517 7109 1.0000000000 1 1 2550.9600000000 73.7272727272 11 100 73.7272727272 False False 68 60 79 62 64 82 71 90 60 105 70 2448 2561.1200000000 89 2448 50 43 2560.1100000000 2562.0100000000 1.9000000000 520 7128 1.0000000000 2 2 2561.0400000000 103.0372247168 43 100 140.4418604651 False False 64 89 66 50 194 137 113 271 56 71 147 308 58 57 145 92 153 224 116 100 78 136 216 147 127 232 164 137 67 77 204 250 385 89 88 78 114 89 65 220 154 308 103 2449 2572.0000000000 89 2449 86 78 2570.9500000000 2572.8000000000 1.8500000000 524 4982 2.0000000000 1 1 2572.0000000000 212.7179487179 78 100 212.7179487179 False False 146 250 432 79 267 691 357 624 579 65 67 181 207 301 100 98 197 239 125 169 222 390 179 325 68 94 286 231 202 128 120 212 81 210 184 296 178 137 66 152 114 106 418 321 376 219 191 228 266 93 62 104 163 78 144 63 167 403 227 118 514 202 271 109 81 308 236 109 101 493 73 132 190 103 86 188 470 130 2450 2586.8100000000 89 2450 9 8 2585.9600000000 2587.3400000000 1.3800000000 527 6595 3.0000000000 1 1 2586.8100000000 72.1250000000 8 50 72.1250000000 False False 79 72 97 56 76 74 54 69 2451 2604.6800000000 89 2451 49 40 2603.0900000000 2606.0100000000 2.9200000000 530 7127 1.0000000000 1 1 2604.6800000000 100.0000000000 40 67 100.0000000000 False False 104 155 219 80 89 136 148 96 61 67 71 57 131 142 64 98 73 122 106 59 126 121 80 115 74 100 67 148 61 74 60 71 65 179 74 95 108 138 57 109 2452 2621.5600000000 89 2452 102 88 2619.4500000000 2625.0200000000 5.5700000000 531 5071 22.5000000000 1 2 2621.5000000000 2018.1484509739 88 100 21484.2840909091 False False 21583 19080 11360 19965 21415 30206 31209 32147 26760 3880 32484 17713 28664 23708 30283 13452 15349 25595 31180 28962 23670 12068 33096 32190 33306 2732 29996 13485 22814 17575 1927 10096 33393 5855 23262 33578 13866 30195 12604 21350 22331 32579 7476 31540 22075 33430 13947 29716 26392 20989 26575 33075 33009 20848 26190 8183 29257 20478 23519 10139 9615 10941 16596 30138 33773 30784 30086 24247 13294 17527 13585 10350 3517 16771 2596 25123 31986 5629 25874 22860 18961 31685 12754 31658 6345 32535 29931 7655 2453 2628.5700000000 89 2453 12 12 2626.5000000000 2629.7000000000 3.2000000000 533 7131 1.0000000000 1 1 2628.5700000000 76.6666666666 12 50 76.6666666666 False False 117 52 64 85 71 53 69 75 75 83 98 78 2454 2635.3600000000 89 2454 6 6 2634.3900000000 2636.2900000000 1.9000000000 535 7129 1.0000000000 1 1 2635.3600000000 69.5000000000 6 33 69.5000000000 False False 59 92 73 64 74 55 2455 2641.2700000000 89 2455 7 6 2640.1100000000 2642.6000000000 2.4900000000 538 7130 1.0000000000 1 1 2641.2700000000 66.0000000000 6 33 66.0000000000 False False 73 73 59 61 64 66 2456 2651.7000000000 89 2456 28 19 2648.5900000000 2653.5300000000 4.9400000000 542 7125 1.0000000000 1 1 2651.7000000000 92.6315789473 19 67 92.6315789473 False False 68 52 109 116 64 99 81 56 74 197 114 184 79 101 57 119 65 63 62 2457 2668.0200000000 89 2457 20 18 2667.2900000000 2669.2700000000 1.9800000000 546 4936 0.4166666666 21 60 2668.1800000000 398.0718122989 18 100 206.1111111111 False False 81 305 256 129 274 105 91 136 94 307 67 106 411 70 549 95 541 93 2458 2692.5400000000 89 2458 13 11 2691.4800000000 2694.7700000000 3.2900000000 554 7123 1.0000000000 1 1 2692.5400000000 98.1818181818 11 67 98.1818181818 False False 78 121 95 110 72 66 103 99 59 220 57 2459 2696.4100000000 89 2459 21 18 2695.7600000000 2697.2300000000 1.4700000000 555 7124 1.0000000000 1 1 2696.4100000000 118.1666666666 18 100 118.1666666666 False False 114 84 161 167 83 82 77 137 131 72 97 174 115 116 98 196 80 143 2460 2701.0200000000 89 2460 19 16 2700.2500000000 2701.7000000000 1.4500000000 556 4882 0.2500000000 4 12 2700.9600000000 266.8189010557 16 83 133.2500000000 False False 76 122 88 62 108 95 84 60 104 67 62 120 144 66 791 83 2461 2705.6400000000 89 2461 16 13 2704.4500000000 2706.1800000000 1.7300000000 557 7126 1.0000000000 2 2 2705.7000000000 100.0000000000 13 50 70.0769230769 False False 53 75 58 97 86 68 54 85 92 58 65 66 54 2462 2715.5000000000 89 2462 36 28 2713.0200000000 2716.9600000000 3.9400000000 561 4904 12.8888888888 1 9 2716.5000000000 2599.4583197908 28 100 914.8571428571 False False 63 61 189 80 4389 72 74 60 55 88 3162 79 3734 69 63 60 85 94 54 71 73 63 143 86 83 2549 9945 72 2463 2722.2100000000 89 2463 91 64 2720.8900000000 2725.1900000000 4.3000000000 562 4833 41.0000000000 1 1 2722.2100000000 268.9375000000 64 100 268.9375000000 False False 75 76 166 78 135 116 89 2200 97 139 65 113 80 75 171 73 77 101 96 143 220 1435 202 70 75 1124 65 247 74 224 55 152 367 92 228 273 233 134 83 87 148 203 64 108 93 144 99 134 72 91 139 108 94 74 86 1479 97 101 3839 92 84 72 120 66 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 2464 2733.5700000000 89 2464 51 46 2732.6900000000 2734.7500000000 2.0600000000 565 4805 0.3170731707 6 41 2733.5600000000 994.4093332955 46 100 259.4347826086 False False 420 95 77 97 94 577 407 81 133 448 1240 104 172 98 77 125 170 84 67 92 198 71 88 146 79 79 199 117 171 380 156 1081 1232 321 114 503 131 71 71 62 122 666 68 64 954 132 2465 2739.0600000000 89 2465 46 34 2738.0000000000 2740.5200000000 2.5200000000 566 7143 1.0000000000 1 1 2739.0600000000 87.2647058823 34 100 87.2647058823 False False 110 58 74 99 79 66 100 64 69 79 110 78 112 80 77 78 118 81 84 67 66 89 89 108 115 75 62 129 70 86 72 87 125 111 2466 2742.5800000000 89 2466 5 5 2742.1500000000 2742.9000000000 0.7500000000 567 4866 0.7727272727 9 44 2742.4400000000 1220.2905837563 5 100 1272.6000000000 False False 1143 852 1029 713 2626 2467 2751.2000000000 89 2467 20 16 2750.4800000000 2752.1200000000 1.6400000000 568 7145 2.0000000000 1 1 2751.2000000000 95.8750000000 16 100 95.8750000000 False False 64 72 52 136 74 69 74 62 113 76 79 71 161 131 62 238 2468 2757.7000000000 89 2468 10 9 2756.9000000000 2758.5100000000 1.6100000000 570 7149 1.0000000000 1 1 2757.7000000000 63.0000000000 9 50 63.0000000000 False False 56 56 58 54 68 69 77 68 61 2469 2769.8100000000 89 2469 31 26 2769.1300000000 2771.6700000000 2.5400000000 572 7148 1.0000000000 1 1 2769.8100000000 89.0000000000 26 100 89.0000000000 False False 123 90 70 69 72 94 102 78 70 96 81 79 75 164 95 103 138 83 98 65 56 70 76 88 82 97 2470 2789.6300000000 89 2470 76 60 2787.1000000000 2791.6000000000 4.5000000000 576 7151 1.0000000000 1 1 2789.6300000000 138.0666666666 60 100 138.0666666666 False False 204 64 60 243 166 118 97 295 224 104 169 252 116 72 129 207 78 148 192 77 141 76 133 188 136 83 228 282 61 129 76 282 75 71 99 184 270 112 141 133 77 80 83 125 72 89 191 94 59 63 104 75 81 61 82 267 242 132 125 267 2471 2799.2800000000 89 2471 57 41 2797.3200000000 2803.0800000000 5.7600000000 578 7150 1.0000000000 1 1 2799.2800000000 84.7317073170 41 100 84.7317073170 False False 77 147 123 73 91 97 68 80 95 84 136 60 64 127 89 57 105 69 71 93 89 66 76 75 116 78 87 90 138 103 66 70 62 60 67 51 76 83 70 72 73 2472 2810.1600000000 89 2472 47 37 2807.8900000000 2812.9000000000 5.0100000000 579 5265 0.3478260869 11 23 2809.4600000000 496.3714221799 37 100 160.0540540540 False False 149 212 58 76 74 219 92 165 245 70 56 215 69 69 558 183 156 198 107 437 137 244 138 84 221 83 152 218 271 275 84 61 146 67 181 61 91 2473 2819.8900000000 89 2473 12 11 2818.9500000000 2821.2200000000 2.2700000000 581 6626 2.0000000000 1 1 2819.8900000000 84.3636363636 11 60 84.3636363636 False False 55 81 98 87 96 87 97 65 60 130 72 2474 2833.2600000000 89 2474 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 11 162 2833.0900000000 6040.7664566654 5 100 9221.6000000000 False False 9080 4925 6898 4906 20299 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 2475 2866.2400000000 89 2475 6 6 2865.5000000000 2867.0500000000 1.5500000000 593 5203 0.7200000000 7 75 2866.2700000000 1420.8140281148 6 100 1444.6666666666 False False 1580 54 925 1274 915 3920 2476 2888.1100000000 89 2476 17 16 2887.0500000000 2889.0500000000 2.0000000000 597 7141 1.0000000000 1 1 2888.1100000000 103.5000000000 16 100 103.5000000000 False False 89 81 63 127 97 106 166 76 93 142 143 77 100 58 78 160 2477 2936.4800000000 89 2477 19 16 2934.9400000000 2937.7300000000 2.7900000000 604 7134 0.8333333333 2 6 2936.1700000000 134.5679994337 16 83 99.6250000000 False False 68 62 92 90 99 68 80 163 95 154 69 94 151 141 67 101 2478 3085.5000000000 89 2478 44 34 3083.8200000000 3086.9100000000 3.0900000000 638 7142 1.0000000000 1 1 3085.5000000000 97.4705882352 34 83 97.4705882352 False False 113 54 102 129 73 100 80 80 128 91 106 188 145 70 82 108 76 66 80 115 69 81 70 135 106 89 56 166 88 73 115 102 85 93 2479 3095.5600000000 89 2479 5 5 3095.0300000000 3095.7700000000 0.7400000000 641 5122 4.5714285714 2 7 3095.7800000000 138.0060994562 5 100 186.0000000000 False False 199 96 142 101 392 2480 3200.1900000000 89 2480 7 6 3199.3100000000 3200.9700000000 1.6600000000 663 7160 1.0000000000 1 1 3200.1900000000 65.5000000000 6 33 65.5000000000 False False 64 72 63 59 70 65 2481 3346.3400000000 89 2481 40 35 3344.8700000000 3348.7600000000 3.8900000000 697 5141 5.0000000000 1 3 3345.6200000000 277.5834189625 35 100 219.4571428571 False False 154 147 77 90 693 272 226 129 141 383 184 158 132 330 121 68 97 187 79 83 226 97 382 484 173 251 260 55 106 60 1230 102 136 310 58 2482 3352.3300000000 89 2482 6 5 3351.4300000000 3353.0500000000 1.6200000000 699 7161 1.0000000000 1 2 3352.2300000000 134.3156833668 5 100 289.0000000000 False False 243 91 207 132 772 2483 3599.8100000000 89 2483 9 9 3598.5200000000 3600.3900000000 1.8700000000 769 7163 1.0000000000 1 1 3599.8100000000 65.7777777777 9 40 65.7777777777 False False 88 69 75 61 64 53 61 65 56 2484 3601.7400000000 89 2484 5 5 3601.1600000000 3602.4500000000 1.2900000000 770 7164 1.0000000000 1 1 3601.7400000000 64.0000000000 5 33 64.0000000000 False False 65 58 64 67 66 2485 3731.0600000000 89 2485 5 5 3730.2100000000 3731.8000000000 1.5900000000 803 7165 1.0000000000 1 1 3731.0600000000 66.2000000000 5 33 66.2000000000 False False 64 69 88 51 59 2486 3761.0600000000 89 2486 8 8 3760.2100000000 3762.8200000000 2.6100000000 814 7166 1.0000000000 1 1 3761.0600000000 62.1250000000 8 33 62.1250000000 False False 57 55 75 62 55 69 63 61 2487 3877.7100000000 89 2487 5 5 3876.7000000000 3878.4000000000 1.7000000000 854 7167 1.0000000000 1 1 3877.7100000000 62.4000000000 5 33 62.4000000000 False False 63 78 50 59 62 2488 3881.5100000000 89 2488 5 5 3880.5600000000 3882.2500000000 1.6900000000 855 7152 1.0000000000 1 1 3881.5100000000 66.8000000000 5 33 66.8000000000 False False 60 75 72 59 68 2489 3897.4000000000 89 2489 5 5 3896.7900000000 3898.4600000000 1.6700000000 862 7153 1.0000000000 1 1 3897.4000000000 64.6000000000 5 17 64.6000000000 False False 68 81 50 61 63 2490 3961.9500000000 89 2490 5 5 3961.2400000000 3962.9400000000 1.7000000000 881 7154 1.0000000000 1 1 3961.9500000000 58.8000000000 5 20 58.8000000000 False False 58 58 52 64 62 2491 4010.8400000000 89 2491 7 7 4010.3200000000 4012.4400000000 2.1200000000 893 7155 1.0000000000 1 1 4010.8400000000 65.0000000000 7 33 65.0000000000 False False 58 54 58 61 58 108 58 2492 4037.5700000000 89 2492 5 5 4037.1500000000 4038.2800000000 1.1300000000 902 7156 1.0000000000 1 1 4037.5700000000 57.8000000000 5 33 57.8000000000 False False 62 50 72 54 51 2493 4262.5500000000 89 2493 7 7 4261.9500000000 4263.9500000000 2.0000000000 984 7157 1.0000000000 1 1 4262.5500000000 64.1428571428 7 33 64.1428571428 False False 56 68 69 67 58 60 71 2494 4298.0800000000 89 2494 5 5 4297.4500000000 4298.9900000000 1.5400000000 999 7158 1.0000000000 1 1 4298.0800000000 57.6000000000 5 33 57.6000000000 False False 55 60 52 67 54 2495 4326.4600000000 89 2495 5 5 4325.6200000000 4327.1000000000 1.4800000000 1009 7159 1.0000000000 1 1 4326.4600000000 60.8000000000 5 33 60.8000000000 False False 54 56 54 82 58 2496 984.0700000000 90 2496 23 23 983.1300000000 985.7400000000 2.6100000000 1 7066 3.0000000000 1 1 984.0700000000 396.0434782608 23 67 396.0434782608 False False 195 936 234 441 271 89 254 258 209 213 368 350 157 301 476 290 200 275 306 892 1691 161 542 2497 999.6400000000 90 2497 112 90 998.3200000000 1002.9700000000 4.6500000000 6 7181 1.0000000000 1 1 999.6400000000 445.8555555555 90 100 445.8555555555 False False 538 523 350 199 163 420 459 648 3589 155 77 182 216 206 466 380 72 120 483 470 284 228 261 208 69 2226 128 425 84 147 2759 617 207 357 430 233 392 389 349 125 396 179 180 244 94 153 342 350 73 167 226 137 139 433 116 346 65 225 435 210 296 458 451 516 67 139 712 84 84 563 644 608 548 412 467 1083 1786 581 82 3878 720 99 215 134 333 160 287 110 159 307 2498 1015.2200000000 90 2498 140 94 1014.3100000000 1017.1700000000 2.8600000000 10 7180 1.0000000000 1 1 1015.2200000000 178.8085106382 94 100 178.8085106382 False False 205 212 136 158 147 165 191 225 163 179 136 150 219 155 154 135 183 168 173 187 113 152 164 167 198 190 223 144 180 150 131 205 204 180 138 189 136 213 199 178 157 188 138 208 203 202 165 241 159 187 153 156 155 155 133 192 222 202 238 240 137 179 162 209 188 187 185 143 176 191 281 195 215 210 211 172 175 131 171 162 153 201 158 104 180 215 200 167 138 161 186 184 205 287 2499 1020.3100000000 90 2499 93 93 1018.6400000000 1023.5300000000 4.8900000000 10 6795 0.5000000000 3 4 1017.4700000000 906.8024135398 93 100 256.5161290322 False False 220 247 177 231 204 349 373 302 329 248 141 361 187 294 135 358 352 343 354 329 328 199 304 322 192 226 177 296 247 172 271 188 291 193 193 180 162 231 178 362 329 261 219 69 319 241 341 315 337 211 189 221 245 359 301 311 181 229 212 233 357 220 332 191 392 273 174 241 341 364 195 173 194 153 168 239 315 234 356 177 254 348 347 342 172 200 278 190 194 222 394 222 235 2500 1030.8300000000 90 2500 62 53 1030.1000000000 1031.5700000000 1.4700000000 15 7179 1.0000000000 1 1 1030.8300000000 93.8490566037 53 83 93.8490566037 False False 57 67 67 62 146 96 152 97 114 141 130 111 109 89 106 93 82 82 60 73 74 95 79 56 61 78 102 76 69 56 98 77 70 89 91 87 61 66 169 101 116 125 100 116 115 63 80 176 106 91 83 95 119 2501 1033.7700000000 90 2501 22 21 1033.3900000000 1034.4900000000 1.1000000000 16 7178 1.0000000000 1 1 1033.7700000000 110.0000000000 21 67 110.0000000000 False False 71 180 81 159 57 121 223 153 66 68 80 137 96 106 69 62 155 90 213 51 72 2502 1042.4100000000 90 2502 30 23 1040.9100000000 1044.6000000000 3.6900000000 20 7177 1.0000000000 1 1 1042.4100000000 213.6956521739 23 100 213.6956521739 False False 79 479 52 83 70 59 624 91 873 57 66 84 67 57 69 63 84 60 140 54 1571 61 72 2503 1048.2400000000 90 2503 25 20 1046.2300000000 1050.4100000000 4.1800000000 20 7176 1.0000000000 1 1 1048.2400000000 67.9500000000 20 67 67.9500000000 False False 69 62 74 62 57 56 81 77 57 136 65 55 68 60 60 69 60 66 58 67 2504 1060.9300000000 90 2504 69 66 1059.6800000000 1062.7800000000 3.1000000000 21 27 0.6956521739 41 46 1060.6400000000 5730.1810021928 66 100 520.7727272727 False False 241 162 303 416 250 229 4498 127 195 91 241 66 221 80 297 154 235 4586 186 67 4827 281 67 130 122 83 92 253 211 93 149 77 232 138 117 231 65 204 65 77 187 129 283 137 130 76 77 154 69 238 215 146 269 134 86 111 202 3323 277 7086 303 59 148 156 74 143 2505 1075.1600000000 90 2505 46 42 1073.5300000000 1076.7800000000 3.2500000000 24 7175 0.5000000000 3 4 1075.2400000000 154.8180894951 42 67 127.0714285714 False False 172 152 79 199 69 56 58 66 80 131 140 68 169 169 144 116 76 184 150 270 188 105 119 164 136 53 242 91 189 178 64 142 187 196 105 57 64 95 55 56 130 173 2506 1084.7000000000 90 2506 92 90 1083.8600000000 1085.3400000000 1.4800000000 27 7170 2.0000000000 1 2 1084.6700000000 105.1246533151 90 100 311.2777777777 False False 327 346 288 381 323 339 319 459 343 358 438 356 245 349 234 195 459 464 341 296 170 335 384 469 116 419 288 284 214 210 482 224 294 340 220 370 299 557 311 293 123 479 440 313 116 210 341 367 183 414 534 425 469 362 262 250 99 439 271 463 227 241 156 330 84 344 386 340 330 111 321 311 283 176 164 223 290 313 389 115 277 320 281 438 257 330 130 475 383 291 2507 1089.1000000000 90 2507 95 94 1087.7800000000 1092.3300000000 4.5500000000 27 56 1.0000000000 6 10 1089.1100000000 205.4190641562 94 100 581.5851063829 False False 601 477 451 507 535 1107 805 1165 1091 125 412 1017 452 611 266 843 670 806 1151 1104 837 310 860 1041 730 223 70 887 528 289 506 84 447 793 412 531 505 424 651 575 1068 953 446 257 554 883 318 118 464 673 324 182 483 729 952 996 589 485 427 112 565 795 505 490 366 429 901 122 431 962 1158 484 73 585 553 548 442 529 388 647 81 816 831 191 985 381 630 600 514 407 257 995 584 512 2508 1103.6900000000 90 2508 93 81 1102.8300000000 1104.5900000000 1.7600000000 30 79 0.4000000000 4 5 1103.6700000000 280.8755998095 81 100 121.1111111111 False False 82 106 72 71 151 107 80 125 120 72 87 125 69 191 159 87 63 132 145 111 89 111 175 94 67 75 93 149 130 173 61 125 122 101 88 158 164 77 117 84 157 205 87 140 145 86 70 109 103 131 143 55 100 139 151 206 151 176 118 61 72 80 144 103 170 77 200 250 172 188 69 106 94 223 161 81 96 139 149 66 229 2509 1111.5000000000 90 2509 8 6 1110.9900000000 1112.7900000000 1.8000000000 32 7169 1.0000000000 1 1 1111.5000000000 90.0000000000 6 100 90.0000000000 False False 62 95 97 119 102 65 2510 1115.0400000000 90 2510 38 34 1113.7100000000 1116.6400000000 2.9300000000 33 7168 1.0000000000 1 1 1115.0400000000 132.2058823529 34 100 132.2058823529 False False 63 137 177 94 193 95 114 228 84 126 114 157 136 73 139 94 232 61 117 152 117 110 96 237 306 182 121 56 118 144 152 81 97 92 2511 1123.2600000000 90 2511 14 12 1121.9400000000 1123.6400000000 1.7000000000 34 104 0.5000000000 1 4 1123.2400000000 116.6860442536 12 40 101.2500000000 False False 60 105 119 73 107 119 176 84 97 111 97 67 2512 1125.2200000000 90 2512 6 6 1124.5500000000 1125.5800000000 1.0300000000 34 7186 1.0000000000 1 1 1125.2200000000 75.0000000000 6 50 75.0000000000 False False 63 76 85 83 60 83 2513 1131.4100000000 90 2513 97 90 1129.9100000000 1133.0100000000 3.1000000000 36 6469 0.7500000000 18 20 1131.4700000000 118.9991324963 90 100 385.0333333333 False False 453 433 429 83 345 578 255 110 202 533 149 482 307 561 291 188 55 77 114 244 552 398 109 972 685 318 600 813 663 365 67 362 659 97 373 332 322 65 256 83 745 172 74 113 778 573 145 563 629 73 76 118 586 423 685 763 142 234 161 632 353 478 505 744 854 321 103 298 767 376 296 431 360 368 323 311 789 388 86 179 230 1158 472 199 231 135 550 82 217 1384 2514 1163.1800000000 90 2514 6 5 1162.3400000000 1163.5600000000 1.2200000000 43 7026 3.0000000000 2 2 1163.2000000000 100.0000000000 5 100 246.0000000000 False False 390 249 107 277 207 2515 1169.9800000000 90 2515 13 12 1169.1300000000 1171.2800000000 2.1500000000 46 7185 1.0000000000 1 1 1169.9800000000 67.7500000000 12 83 67.7500000000 False False 67 61 68 73 60 67 75 99 61 60 54 68 2516 1177.8400000000 90 2516 23 21 1176.8800000000 1179.7300000000 2.8500000000 49 130 6.6666666666 3 3 1177.8600000000 100.0000000000 21 100 181.4761904761 False False 211 123 224 202 86 152 174 197 152 242 243 236 236 177 225 184 111 66 197 277 96 2517 1197.5300000000 90 2517 87 80 1196.5900000000 1199.9100000000 3.3200000000 53 145 4.5000000000 2 2 1197.5100000000 100.0000000000 80 100 332.2125000000 False False 436 559 436 88 854 553 695 185 102 124 497 140 490 260 58 114 436 330 513 250 602 208 215 191 275 711 187 297 390 427 281 637 477 278 542 93 266 233 209 226 408 601 76 70 306 148 173 616 361 390 110 441 163 276 267 361 434 58 61 98 563 153 562 413 810 433 325 175 703 509 59 847 285 75 314 176 337 70 100 385 2518 1229.9200000000 90 2518 29 23 1228.9900000000 1230.6300000000 1.6400000000 64 7184 1.0000000000 1 1 1229.9200000000 82.7826086956 23 83 82.7826086956 False False 86 73 160 59 77 52 71 88 52 71 90 104 92 84 65 61 126 66 88 118 89 54 78 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 2519 1236.7000000000 90 2519 94 94 1236.2400000000 1237.4600000000 1.2200000000 67 172 1.0000000000 24 26 1236.7100000000 111.8243025582 94 100 473.8404255319 False False 462 570 339 357 344 687 658 619 679 620 485 659 355 579 401 647 701 460 688 607 537 391 563 547 631 504 346 569 314 333 537 383 344 431 306 463 510 300 559 342 611 628 384 456 420 626 378 472 441 413 337 282 424 550 448 607 607 305 413 283 377 551 487 565 313 580 422 301 401 583 767 424 420 406 335 403 451 490 356 379 472 464 489 749 648 405 575 377 324 339 342 650 409 375 2520 1253.6500000000 90 2520 91 85 1252.9900000000 1255.3700000000 2.3800000000 71 187 1.0000000000 22 22 1253.6400000000 100.0000000000 85 100 502.5411764705 False False 238 143 104 705 582 252 600 541 153 1218 1239 588 369 584 120 186 829 1021 355 397 185 670 724 894 75 1688 163 373 73 166 718 98 245 505 157 516 131 1282 208 878 116 759 1865 1307 290 559 605 1014 1546 833 1041 153 443 90 741 400 941 77 97 127 198 436 771 406 536 157 120 138 94 199 63 208 290 565 107 353 347 378 747 206 1108 128 1267 801 116 2521 1259.3100000000 90 2521 95 93 1258.8400000000 1259.8100000000 0.9700000000 72 6002 3.5000000000 2 2 1259.2900000000 100.0000000000 93 100 188.5483870967 False False 163 191 120 122 131 275 186 214 233 722 96 187 182 259 117 260 220 141 169 251 190 156 133 215 157 180 373 183 134 91 202 624 155 173 111 169 121 139 120 141 208 247 73 152 131 171 124 150 196 147 120 135 109 150 177 178 192 102 189 132 63 215 118 249 144 179 204 157 197 263 137 131 172 148 147 182 275 146 186 431 199 178 774 285 90 176 152 146 109 123 188 116 166 2522 1263.0900000000 90 2522 73 64 1262.2000000000 1263.7700000000 1.5700000000 73 5377 2.0000000000 1 1 1263.0900000000 180.9531250000 64 100 180.9531250000 False False 248 75 100 167 150 139 312 133 105 219 86 92 206 514 144 109 128 402 143 402 81 63 247 171 57 146 185 132 263 152 96 106 128 374 488 176 117 85 442 253 224 71 200 126 66 83 76 93 447 108 105 164 124 161 337 65 70 298 101 114 288 370 192 62 2523 1266.9900000000 90 2523 11 11 1266.7400000000 1267.9100000000 1.1700000000 75 247 0.8333333333 7 18 1267.1400000000 482.0577875783 11 100 428.7272727272 False False 652 210 385 320 196 205 1214 275 144 436 679 2524 1275.4100000000 90 2524 49 37 1274.5500000000 1276.8700000000 2.3200000000 77 227 2.5000000000 1 2 1275.1600000000 1055.2033867854 37 100 271.2702702702 False False 77 63 78 121 111 79 71 1846 64 91 68 59 81 1359 55 1027 56 97 79 95 122 84 55 65 60 64 70 70 58 93 104 80 1537 1771 85 78 64 2525 1290.5900000000 90 2525 7 6 1290.3900000000 1291.0400000000 0.6500000000 83 7183 1.0000000000 1 1 1290.5900000000 71.8333333333 6 50 71.8333333333 False False 75 79 88 60 63 66 2526 1296.6800000000 90 2526 30 26 1295.7100000000 1297.8700000000 2.1600000000 85 337 2.0000000000 1 1 1296.6800000000 468.9230769230 26 100 468.9230769230 False False 65 1423 67 93 597 75 60 98 770 80 682 72 94 52 66 85 67 81 398 64 397 3160 641 392 1170 1443 2527 1301.6800000000 90 2527 5 5 1301.4700000000 1301.7100000000 0.2400000000 89 7182 1.0000000000 1 1 1301.6800000000 458.4000000000 5 100 458.4000000000 False False 543 432 328 503 486 2528 1309.8100000000 90 2528 21 19 1309.2100000000 1310.6300000000 1.4200000000 90 7192 1.0000000000 1 1 1309.8100000000 72.0526315789 19 83 72.0526315789 False False 55 77 73 125 77 57 67 57 96 62 62 79 73 77 70 72 58 67 65 2529 1320.2800000000 90 2529 69 64 1319.7300000000 1320.9700000000 1.2400000000 95 7191 1.0000000000 1 1 1320.2800000000 116.0625000000 64 100 116.0625000000 False False 77 156 69 105 133 203 134 178 226 110 69 132 147 160 120 89 124 180 159 155 65 188 106 92 82 79 91 113 92 114 115 70 75 262 122 129 88 143 132 135 99 130 146 183 146 66 79 140 117 84 77 93 62 71 64 81 94 64 95 123 116 106 65 108 2530 1332.9200000000 90 2530 10 8 1332.3300000000 1333.4900000000 1.1600000000 102 7193 1.0000000000 1 1 1332.9200000000 134.8750000000 8 100 134.8750000000 False False 95 216 54 251 124 153 50 136 2531 1335.6000000000 90 2531 6 5 1335.3000000000 1336.0000000000 0.7000000000 103 416 17.0000000000 1 1 1335.6000000000 103.6000000000 5 100 103.6000000000 False False 138 98 99 66 117 2532 1350.9700000000 90 2532 14 11 1348.7600000000 1351.2700000000 2.5100000000 111 5333 0.6666666666 3 3 1350.9800000000 100.0000000000 11 67 97.5454545454 False False 80 143 65 78 131 97 166 61 75 90 87 2533 1391.1900000000 90 2533 74 71 1390.8200000000 1391.6300000000 0.8100000000 125 477 0.8400000000 25 25 1391.2200000000 100.0000000000 71 100 216.6338028169 False False 157 304 110 199 110 161 184 251 197 152 109 356 77 438 224 125 263 550 196 252 168 153 153 455 99 216 198 565 98 152 270 311 226 453 107 173 142 293 114 269 157 94 195 158 136 402 129 146 495 105 121 118 400 75 309 92 144 315 222 156 289 262 227 282 467 125 182 153 167 136 92 2534 1411.8800000000 90 2534 76 72 1411.3200000000 1412.3000000000 0.9800000000 132 523 6.0000000000 1 2 1411.8800000000 142.2173482465 72 100 260.8333333333 False False 230 388 143 220 123 174 251 233 324 137 163 408 149 413 189 195 210 601 314 351 176 243 290 508 130 251 206 666 212 227 359 333 310 402 132 192 235 395 226 263 220 74 110 313 222 216 433 134 187 517 260 143 158 393 118 268 123 180 374 330 172 276 303 311 296 473 189 209 271 195 203 137 2535 1418.7400000000 90 2535 26 24 1417.9500000000 1419.2000000000 1.2500000000 135 7190 0.6666666666 3 3 1418.7400000000 100.0000000000 24 50 69.4583333333 False False 62 56 64 78 85 110 66 67 91 68 70 60 53 77 70 70 68 54 63 57 76 74 65 63 2536 1421.8800000000 90 2536 6 6 1421.6500000000 1422.2300000000 0.5800000000 136 7188 1.0000000000 1 1 1421.8800000000 66.0000000000 6 50 66.0000000000 False False 53 59 60 71 87 66 2537 1428.5100000000 90 2537 23 23 1427.9200000000 1428.9300000000 1.0100000000 138 7187 1.0000000000 1 1 1428.5100000000 62.9130434782 23 83 62.9130434782 False False 72 52 70 62 85 52 53 70 67 58 59 70 66 75 63 70 61 55 61 51 57 54 64 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 2538 1445.5700000000 90 2538 5 5 1445.4100000000 1445.6500000000 0.2400000000 144 497 0.8684210526 25 38 1445.6500000000 276.3446485355 5 100 733.6000000000 False False 417 209 171 2518 353 2539 1455.4200000000 90 2539 98 89 1454.2400000000 1456.1700000000 1.9300000000 149 7189 1.0000000000 1 1 1455.4200000000 122.5168539325 89 100 122.5168539325 False False 121 69 107 137 129 152 127 176 161 200 148 221 123 68 111 101 71 155 202 101 89 77 119 85 163 119 134 190 85 116 57 103 107 153 79 76 151 58 139 65 209 129 130 85 109 207 153 116 103 120 109 96 139 186 171 188 122 118 79 95 140 72 181 108 80 102 125 115 126 129 116 117 101 99 106 198 98 113 184 97 120 79 118 86 134 101 152 132 66 2540 1462.8100000000 90 2540 55 52 1461.8500000000 1464.7200000000 2.8700000000 150 607 27.0000000000 1 1 1462.8100000000 352.9807692307 52 100 352.9807692307 False False 100 1299 462 423 1347 87 1389 74 129 302 726 306 401 232 76 104 779 121 171 420 409 296 340 117 628 130 334 403 148 95 69 410 262 178 166 61 324 235 348 60 650 134 577 582 956 118 98 70 99 127 108 875 2541 1466.1800000000 90 2541 37 34 1465.6700000000 1466.6100000000 0.9400000000 151 536 0.2105263157 10 19 1466.1900000000 229.0667510246 34 100 132.2941176470 False False 126 160 83 92 134 91 116 63 108 110 252 69 124 80 80 65 164 110 86 84 155 101 145 175 147 204 129 115 69 625 140 128 99 69 2542 1477.3200000000 90 2542 84 84 1476.6300000000 1478.2200000000 1.5900000000 156 777 70.0000000000 1 1 1477.3200000000 486.8333333333 84 100 486.8333333333 False False 1001 616 541 299 128 1097 621 840 257 388 155 86 1329 131 571 513 171 305 1302 594 922 440 394 209 136 364 572 507 113 650 345 308 772 370 898 613 416 230 551 139 635 278 423 227 997 505 83 150 624 349 325 545 324 332 234 566 248 387 405 574 558 119 1370 188 818 518 760 719 836 225 810 147 1030 62 227 1182 616 240 870 323 514 200 105 352 2543 1482.7600000000 90 2543 6 6 1482.3200000000 1482.8300000000 0.5100000000 158 810 12.0000000000 1 1 1482.7600000000 141.6666666666 6 100 141.6666666666 False False 54 191 145 109 154 197 2544 1500.0000000000 90 2544 24 20 1499.3600000000 1500.8200000000 1.4600000000 162 7199 1.0000000000 1 1 1500.0000000000 70.1000000000 20 50 70.1000000000 False False 74 79 74 72 65 64 66 55 80 78 65 79 70 62 60 53 62 76 96 72 2545 1516.3100000000 90 2545 16 12 1515.9200000000 1517.0400000000 1.1200000000 167 6543 0.1818181818 8 11 1516.2700000000 161.2594959010 12 83 90.3333333333 False False 118 62 71 83 158 72 90 64 148 70 90 58 2546 1524.1100000000 90 2546 11 9 1523.2900000000 1524.9100000000 1.6200000000 170 716 3.0000000000 1 1 1524.1100000000 217.2222222222 9 100 217.2222222222 False False 564 69 259 84 158 148 63 208 402 2547 1528.4100000000 90 2547 84 81 1527.9600000000 1529.4600000000 1.5000000000 171 859 0.4705882352 16 17 1528.3600000000 117.8006723497 81 100 267.1728395061 False False 309 314 137 261 127 351 80 343 320 339 252 162 318 127 193 336 183 337 450 493 145 223 270 448 480 265 96 183 441 93 345 350 236 261 314 711 408 207 140 387 598 333 221 220 117 251 580 303 311 351 187 142 227 540 285 138 80 119 382 62 157 529 158 201 269 236 143 226 64 252 315 409 55 362 203 219 249 154 284 142 132 2548 1545.0900000000 90 2548 52 48 1544.3100000000 1545.6600000000 1.3500000000 179 911 2.0000000000 1 1 1545.0900000000 124.6041666666 48 100 124.6041666666 False False 107 114 56 73 97 771 56 90 85 63 118 96 70 385 78 189 86 109 71 71 83 62 81 65 87 88 90 76 63 63 75 71 69 62 91 150 77 108 82 64 58 184 393 119 559 122 76 78 2549 1554.6100000000 90 2549 5 5 1554.2100000000 1554.8800000000 0.6700000000 184 7197 1.0000000000 1 1 1554.6100000000 120.4000000000 5 100 120.4000000000 False False 187 113 100 82 120 2550 1562.8800000000 90 2550 28 23 1561.9900000000 1564.2300000000 2.2400000000 187 7198 1.0000000000 1 1 1562.8800000000 75.1739130434 23 83 75.1739130434 False False 63 126 57 60 63 70 65 64 59 109 103 81 73 61 68 76 92 69 77 88 61 68 76 2551 1571.4800000000 90 2551 88 83 1570.5500000000 1572.4800000000 1.9300000000 191 1110 22.0000000000 1 1 1571.4800000000 656.0240963855 83 100 656.0240963855 False False 200 263 575 286 572 703 82 599 993 7403 424 279 582 175 502 143 300 1196 454 203 201 582 592 413 3760 594 192 62 326 4067 143 436 69 205 495 221 231 172 532 210 408 105 352 537 347 97 434 640 247 591 996 759 255 246 301 246 423 69 295 81 208 125 584 617 390 568 173 188 164 63 227 3144 455 82 7048 281 202 820 296 261 114 890 684 2552 1601.6600000000 90 2552 78 71 1600.8100000000 1603.3300000000 2.5200000000 206 933 0.2500000000 4 24 1601.6000000000 1602.7923266406 71 100 474.4929577464 False False 212 147 52 96 69 150 112 342 1360 1283 503 58 63 1743 164 166 174 170 606 1545 1955 75 116 584 137 692 103 368 143 2493 185 419 127 806 2289 1415 198 136 104 2015 1145 2173 187 210 101 110 209 118 70 141 190 63 667 110 121 103 72 170 95 219 95 362 118 156 738 129 1091 65 1096 120 70 2553 1608.0800000000 90 2553 5 5 1607.9100000000 1608.6600000000 0.7500000000 208 924 1.0000000000 3 3 1608.1800000000 100.0000000000 5 100 160.0000000000 False False 186 283 125 68 138 2554 1613.4000000000 90 2554 34 23 1612.2200000000 1614.2900000000 2.0700000000 210 7196 1.0000000000 1 2 1613.5000000000 200.2166454524 23 100 124.5652173913 False False 71 111 109 139 121 145 124 73 131 116 145 179 131 169 188 96 118 107 98 105 76 160 153 2555 1629.4500000000 90 2555 33 33 1628.4200000000 1630.0800000000 1.6600000000 220 1268 11.5000000000 1 2 1629.5200000000 270.3407116955 33 100 382.7272727272 False False 407 99 67 505 596 272 72 785 571 264 67 707 121 295 133 911 509 150 811 582 643 71 82 59 861 150 689 483 348 241 157 828 94 2556 1632.5400000000 90 2556 64 60 1631.7200000000 1634.3900000000 2.6700000000 221 7194 1.0000000000 1 1 1632.5400000000 175.0000000000 60 100 175.0000000000 False False 82 84 145 177 81 229 391 220 118 59 121 153 153 198 63 78 277 274 170 166 230 311 136 277 143 182 66 167 229 214 273 110 107 165 164 104 56 241 93 242 82 101 55 179 212 152 164 225 330 133 288 350 235 218 157 115 192 210 94 259 2557 1641.2600000000 90 2557 13 7 1639.0900000000 1642.0500000000 2.9600000000 227 7195 1.0000000000 1 1 1641.2600000000 71.4285714285 7 60 71.4285714285 False False 62 105 72 59 59 86 57 2558 1645.4100000000 90 2558 10 9 1645.3000000000 1645.6600000000 0.3600000000 228 1356 1.5000000000 4 4 1645.4100000000 100.0000000000 9 100 198.5555555555 False False 636 57 136 180 109 95 105 118 351 2559 1663.6800000000 90 2559 5 5 1663.4700000000 1663.8000000000 0.3300000000 236 1145 0.7777777777 27 63 1663.6800000000 1660.0812892523 5 100 2669.2000000000 False False 3279 2335 1564 2525 3643 2560 1666.8600000000 90 2560 66 62 1665.7700000000 1669.5200000000 3.7500000000 236 1150 3.7142857142 1 7 1667.1000000000 5489.8425991991 62 100 1416.4032258064 False False 362 270 91 88 87 131 410 4792 6550 464 309 2831 123 84 463 660 813 4391 5569 161 151 1431 363 3046 165 662 372 3511 2831 189 2691 6742 7251 402 293 164 6252 2151 6832 357 594 76 122 211 170 455 483 167 270 154 84 105 614 285 215 264 1631 169 4363 190 2464 226 2561 1700.9000000000 90 2561 12 10 1700.3800000000 1701.5700000000 1.1900000000 248 7329 1.0000000000 1 1 1700.9000000000 78.9000000000 10 100 78.9000000000 False False 109 57 86 72 87 78 63 102 56 79 2562 1706.7100000000 90 2562 83 80 1706.0500000000 1707.0800000000 1.0300000000 250 1585 0.5000000000 3 8 1706.7400000000 626.5176230892 80 100 249.2625000000 False False 245 222 78 260 188 393 301 161 141 450 139 455 369 113 153 610 242 142 60 241 295 466 76 413 78 206 87 70 393 172 186 248 172 313 243 416 319 241 70 733 190 129 95 150 379 127 393 535 844 236 398 184 113 246 208 96 58 388 215 479 214 236 145 237 103 67 189 65 116 376 74 111 220 130 401 144 100 642 443 305 2563 1709.9200000000 90 2563 84 83 1709.5200000000 1710.3600000000 0.8400000000 251 1481 3.0000000000 1 1 1709.9200000000 203.9518072289 83 100 203.9518072289 False False 141 225 253 199 133 280 288 292 354 69 223 365 243 167 122 58 137 253 331 359 256 130 258 251 260 333 192 158 82 207 234 60 176 232 123 147 153 380 139 208 77 119 410 258 134 232 118 275 291 218 159 196 160 102 197 248 273 97 112 86 125 166 193 441 74 249 198 164 151 107 245 338 229 310 141 218 266 180 192 83 335 176 114 2564 1713.5800000000 90 2564 5 5 1713.2100000000 1713.6700000000 0.4600000000 252 1500 1.5000000000 4 4 1713.6400000000 100.0000000000 5 100 159.0000000000 False False 196 125 93 170 211 2565 1718.1800000000 90 2565 12 12 1717.7700000000 1718.7400000000 0.9700000000 254 7226 1.0000000000 3 4 1718.1000000000 139.2228705538 12 83 79.3333333333 False False 62 64 109 52 72 87 55 76 84 66 83 142 2566 1722.7100000000 90 2566 91 86 1722.2100000000 1723.3600000000 1.1500000000 256 1400 3.1428571428 3 7 1722.7200000000 417.6418015204 86 100 287.2093023255 False False 264 231 66 140 182 152 446 294 148 859 76 214 523 127 321 358 235 179 672 174 180 260 237 695 404 422 166 248 110 301 94 476 170 265 363 148 290 173 712 236 400 83 1102 248 118 92 179 265 184 480 697 991 228 274 240 148 142 310 247 73 81 311 236 375 160 185 165 237 137 67 100 149 123 262 112 365 686 133 265 119 487 104 144 823 407 355 2567 1742.9700000000 90 2567 5 5 1742.8600000000 1743.1200000000 0.2600000000 262 1717 0.8333333333 18 24 1743.0400000000 172.1742515221 5 100 335.4000000000 False False 634 296 200 143 404 2568 1747.7700000000 90 2568 86 86 1747.4200000000 1748.3100000000 0.8900000000 265 1739 0.7894736842 8 19 1747.7800000000 337.8136793384 86 100 605.6860465116 False False 640 626 155 331 514 428 957 819 466 168 553 1073 302 928 846 429 453 1502 555 473 125 685 666 1351 898 347 540 276 83 185 1049 391 620 715 412 653 513 1246 720 792 137 2047 499 279 241 461 739 419 973 1464 1958 595 668 582 355 355 607 523 284 173 859 564 1124 597 469 441 672 364 224 197 451 320 90 323 829 217 382 597 346 939 362 304 92 1679 1003 800 2569 1749.6000000000 90 2569 5 5 1749.5000000000 1750.1800000000 0.6800000000 265 7332 1.0000000000 1 1 1749.6000000000 301.4000000000 5 100 301.4000000000 False False 377 393 175 209 353 2570 1754.3500000000 90 2570 62 46 1753.1100000000 1756.5300000000 3.4200000000 269 7334 2.0000000000 1 1 1754.3500000000 88.6739130434 46 100 88.6739130434 False False 114 107 89 153 83 55 182 57 61 71 80 175 101 55 60 95 55 63 108 75 82 64 76 77 70 85 75 64 70 86 65 76 155 113 76 91 68 77 120 138 94 142 55 82 74 65 2571 1766.5700000000 90 2571 12 9 1765.4200000000 1767.4500000000 2.0300000000 272 7335 1.0000000000 1 1 1766.5700000000 227.4444444444 9 40 227.4444444444 False False 58 483 65 80 76 75 377 429 404 2572 1770.2600000000 90 2572 28 21 1768.2400000000 1772.2400000000 4.0000000000 273 7330 1.0000000000 1 1 1770.2600000000 144.9047619047 21 67 144.9047619047 False False 77 77 69 140 167 212 133 247 109 154 57 188 273 101 60 88 109 230 368 63 121 2573 1776.8000000000 90 2573 93 79 1775.8400000000 1777.5600000000 1.7200000000 276 1652 1.0000000000 1 3 1776.8000000000 421.2978250829 79 100 214.1518987341 False False 115 173 70 68 174 98 238 199 133 1271 137 263 119 205 193 131 86 368 163 122 165 150 336 494 238 80 151 112 599 298 193 92 197 71 177 144 312 156 192 434 136 119 254 111 237 342 456 92 114 148 64 96 204 165 60 59 154 238 270 133 154 103 182 87 50 68 87 826 181 275 1095 109 180 73 180 87 341 262 209 2574 1791.1000000000 90 2574 98 78 1790.0600000000 1793.3900000000 3.3300000000 280 2219 14.6666666666 3 3 1791.1000000000 668.3173187753 78 100 345.2435897435 False False 73 174 273 60 228 517 103 55 442 3983 123 156 214 280 157 178 95 93 80 226 76 95 122 2669 63 203 86 260 2435 70 135 245 68 67 118 213 219 135 77 245 125 90 110 260 89 67 121 139 66 142 85 202 92 90 391 72 199 85 306 54 263 523 197 86 106 85 79 113 2392 4112 150 76 144 121 58 69 315 144 2575 1799.9500000000 90 2575 16 14 1798.2600000000 1800.3600000000 2.1000000000 283 7331 1.0000000000 1 1 1799.9500000000 86.3571428571 14 80 86.3571428571 False False 76 67 57 78 89 91 63 137 91 55 52 62 226 65 2576 1804.6200000000 90 2576 90 88 1802.6900000000 1806.6200000000 3.9300000000 284 2067 17.0000000000 2 2 1804.5700000000 100.0000000000 88 100 757.4545454545 False False 1320 1468 594 1368 343 1108 156 567 928 215 289 1137 190 837 235 940 1725 1351 288 1611 1409 740 708 347 602 176 273 1203 257 663 129 1126 732 736 1487 675 1044 474 1124 569 1453 333 513 639 451 241 732 557 324 1311 530 259 249 1550 492 741 1421 1453 1334 745 363 656 1347 153 347 1664 256 1137 1425 1025 844 637 456 1184 109 1419 291 328 1544 78 1493 251 1174 256 488 182 252 825 2577 1813.6200000000 90 2577 90 88 1812.2000000000 1814.3700000000 2.1700000000 287 1918 11.0000000000 2 3 1813.6400000000 622.0613566486 88 100 12044.6818181818 False False 10088 7157 7027 20332 21215 12367 20531 13464 13770 289 14308 19624 14608 11352 21336 1143 16652 20040 11838 17195 19469 8570 14690 13070 13859 304 11612 15504 19968 5013 192 9115 14535 720 20753 19356 6232 13688 6987 11718 8665 14641 4995 14529 11518 12886 10200 14842 20407 22426 11470 11677 11673 9232 18681 792 21486 19421 17093 947 3287 4189 8816 23842 19968 16390 20335 8353 7193 10893 7019 7819 412 8703 78 10712 23275 262 11401 20081 17212 14323 10712 14714 5782 11257 14836 796 2578 1817.6800000000 90 2578 11 11 1817.2800000000 1817.9300000000 0.6500000000 287 1856 0.3823529411 31 68 1817.5300000000 1812.5380722695 11 67 8632.5454545454 False False 6715 9975 6897 9337 8591 10827 7330 9000 8717 9220 8349 2579 1825.0300000000 90 2579 6 5 1824.7700000000 1825.8100000000 1.0400000000 291 7328 1.0000000000 1 1 1825.0300000000 82.6000000000 5 33 82.6000000000 False False 90 137 59 67 60 2580 1835.6300000000 90 2580 7 7 1834.6300000000 1835.8200000000 1.1900000000 294 1829 0.7282608695 47 92 1835.6200000000 387.8760055813 7 100 643.2857142857 False False 1568 67 733 609 66 257 1203 2581 1840.2200000000 90 2581 90 84 1839.3200000000 1841.0800000000 1.7600000000 296 2590 0.6976744186 35 43 1840.8200000000 714.4585021789 84 100 352.2142857142 False False 128 204 266 323 208 261 482 417 294 2600 136 460 400 226 106 172 318 339 394 333 350 126 302 278 488 879 487 326 286 144 766 146 424 188 447 711 142 165 206 1144 153 500 86 257 304 183 391 229 177 647 407 335 282 147 191 325 399 804 176 85 83 167 268 304 408 83 219 114 204 66 136 288 274 284 1710 322 152 426 568 147 59 786 230 138 2582 1851.0500000000 90 2582 91 88 1850.1600000000 1851.8600000000 1.7000000000 301 2495 0.4640000000 34 125 1851.0500000000 10368.8597038551 88 100 1543.1704545454 False False 2245 531 231 185 263 825 222 852 448 2025 346 71 2542 411 352 276 108 73 6761 4002 95 357 1028 532 3402 1517 2243 111 91 481 857 199 10953 192 130 9724 1666 570 276 10947 292 7715 169 8908 735 372 306 862 210 79 1963 7852 4188 384 487 342 90 156 369 302 235 155 425 219 324 5956 238 533 333 426 324 231 137 581 1501 2651 200 2224 633 100 83 5202 1939 132 215 6287 383 211 2583 1856.4500000000 90 2583 48 45 1855.8800000000 1856.9900000000 1.1100000000 303 2483 2.0000000000 1 1 1856.4500000000 107.4222222222 45 100 107.4222222222 False False 81 111 87 95 193 223 85 65 69 175 92 96 113 115 137 88 136 105 72 61 93 83 60 219 204 56 85 65 151 182 104 91 81 83 116 99 153 64 78 76 55 105 77 115 140 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 2584 1860.3800000000 90 2584 81 80 1859.7300000000 1861.1400000000 1.4100000000 304 2385 0.4844720496 25 161 1860.5200000000 6290.8258581310 80 100 1456.6625000000 False False 1858 338 136 145 202 555 139 636 179 1954 241 70 2147 282 258 170 6547 3267 238 918 425 3113 1477 1903 408 1009 85 9977 148 57 8690 1412 476 172 9468 133 6693 103 8296 597 310 202 622 144 1606 6530 4277 252 412 275 65 76 224 210 143 73 245 163 223 5325 148 358 139 249 199 143 92 346 1301 2209 159 2223 328 4522 1655 173 126 5453 282 129 2585 1866.8900000000 90 2585 30 27 1865.7600000000 1868.4200000000 2.6600000000 305 2324 7.5833333333 3 12 1866.3600000000 582.7299879987 27 100 1264.2962962963 False False 863 58 81 6766 55 60 64 203 5862 335 3459 114 115 68 109 188 75 121 156 716 137 4780 549 8319 419 90 374 2586 1872.0700000000 90 2586 8 8 1870.8900000000 1872.2300000000 1.3400000000 307 2309 15.0000000000 1 1 1872.0700000000 266.1250000000 8 100 266.1250000000 False False 422 322 254 55 70 58 386 562 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 2587 1876.8000000000 90 2587 90 84 1874.5900000000 1877.6600000000 3.0700000000 308 3174 0.7454545454 34 55 1876.8000000000 6282.3033781719 84 100 1054.2500000000 False False 880 273 202 108 224 509 437 547 281 3320 144 84 1499 150 199 160 66 3691 2241 73 153 357 519 1778 2188 1299 78 218 242 1539 204 6820 282 74 6123 760 225 134 6897 113 5111 4193 381 168 101 685 129 1026 4091 1559 142 310 306 84 94 289 302 163 127 439 211 4215 92 381 166 159 229 61 106 528 2292 1702 386 3725 277 182 72 3335 1139 136 118 3617 269 368 2588 1881.9000000000 90 2588 94 80 1880.8700000000 1884.4800000000 3.6100000000 311 3064 0.4814814814 22 81 1881.8200000000 3182.9098888465 80 100 600.0875000000 False False 1882 105 75 144 69 506 256 128 443 113 1706 197 83 238 100 135 3783 2833 106 134 628 448 1151 89 570 81 69 144 239 249 128 1480 449 117 618 134 146 86 375 677 501 124 367 71 63 619 3426 3668 148 269 136 131 113 112 138 108 129 152 286 3490 129 135 129 298 109 137 80 263 109 2283 131 332 164 2593 1587 401 93 3709 199 161 2589 1888.2700000000 90 2589 6 6 1888.0000000000 1888.5700000000 0.5700000000 311 3103 1.0000000000 1 2 1886.1000000000 171.9814860888 6 100 142.3333333333 False False 176 146 114 71 116 231 2590 1893.4900000000 90 2590 35 32 1892.9600000000 1894.4900000000 1.5300000000 313 3332 5.0000000000 1 1 1893.4900000000 162.5625000000 32 100 162.5625000000 False False 394 114 139 62 183 168 147 109 158 101 222 102 200 112 51 131 108 806 179 629 84 77 108 103 144 71 71 80 89 123 68 69 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 2591 1897.3000000000 90 2591 32 32 1896.7100000000 1897.7500000000 1.0400000000 314 3345 0.5263157894 20 38 1897.2500000000 816.4191965216 32 100 367.0000000000 False False 117 62 479 226 603 355 53 257 365 212 237 1077 78 910 85 1045 769 489 98 165 633 199 73 104 656 75 367 283 496 492 173 511 2592 1900.2400000000 90 2592 24 22 1899.1700000000 1900.6400000000 1.4700000000 314 7326 1.0000000000 2 2 1900.2400000000 100.0000000000 22 67 69.5454545454 False False 66 74 112 81 69 64 66 72 53 80 57 54 50 61 89 72 70 58 80 66 66 70 2593 1905.6800000000 90 2593 71 60 1904.8200000000 1906.7600000000 1.9400000000 315 7327 1.0000000000 1 1 1905.6800000000 107.5333333333 60 100 107.5333333333 False False 143 62 60 234 105 84 78 70 60 98 90 136 139 99 87 95 119 67 63 117 101 62 92 104 163 122 71 109 101 193 125 84 155 73 80 130 107 267 112 168 60 59 89 120 73 148 106 135 119 77 67 120 84 66 77 163 132 60 149 123 2594 1911.5100000000 90 2594 5 5 1910.8100000000 1911.7200000000 0.9100000000 315 7325 1.0000000000 1 1 1911.5100000000 78.6000000000 5 80 78.6000000000 False False 110 66 52 87 78 2595 1914.4400000000 90 2595 38 35 1913.7600000000 1915.0600000000 1.3000000000 316 7272 0.6666666666 1 3 1914.4400000000 143.2491697317 35 100 84.2000000000 False False 106 145 67 57 74 98 71 88 86 127 95 70 60 111 58 114 132 73 81 93 125 56 86 71 58 90 71 71 60 74 68 101 62 65 83 2596 1917.2100000000 90 2596 13 12 1916.8200000000 1918.3200000000 1.5000000000 316 2708 0.7500000000 1 4 1917.1000000000 249.2038195147 12 100 242.4166666666 False False 62 546 268 143 351 234 153 171 246 108 165 462 2597 1920.8700000000 90 2597 49 44 1920.3600000000 1922.1300000000 1.7700000000 316 2721 12.0000000000 1 1 1920.8700000000 142.3863636363 44 100 142.3863636363 False False 263 62 137 121 71 110 54 103 133 179 94 97 174 108 68 91 205 130 160 123 199 79 224 672 76 56 59 96 203 765 61 64 80 84 116 91 69 151 132 67 144 69 142 83 2598 1927.7200000000 90 2598 16 15 1927.2700000000 1928.2100000000 0.9400000000 322 2780 2.5000000000 3 4 1927.9200000000 129.0986792792 15 83 148.2000000000 False False 188 86 125 72 99 114 79 85 67 464 125 484 68 92 75 2599 1932.6400000000 90 2599 76 72 1931.9200000000 1933.6000000000 1.6800000000 323 2975 1.5000000000 1 2 1932.6400000000 104.8994380466 72 100 208.8055555555 False False 282 166 177 67 130 593 187 256 239 88 191 212 230 405 217 91 195 251 224 86 175 179 252 82 234 162 94 187 215 439 311 176 249 208 425 233 247 330 87 75 54 244 144 280 293 397 252 358 118 85 192 196 179 315 133 155 299 262 180 127 201 85 62 149 120 128 329 281 156 348 166 99 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 2600 1940.1300000000 90 2600 86 86 1939.2800000000 1940.7600000000 1.4800000000 326 2818 0.8405797101 32 69 1940.1600000000 626.6120960425 86 100 3130.7790697674 False False 980 887 827 4981 2448 2019 3181 4907 1375 157 5833 5116 2712 1669 3069 423 1169 6343 6737 1876 1617 1465 5352 4449 7476 156 8953 1116 1406 940 994 9621 240 1891 7744 616 4938 835 13652 791 6430 785 8338 9849 6488 1687 5890 3173 3546 9363 5474 6036 939 4106 226 3941 1550 6975 422 385 629 840 1659 3824 1615 3371 914 833 2464 890 1126 85 2214 1235 2883 124 2227 1165 1481 4449 1255 5290 907 6841 4172 190 2601 1945.5800000000 90 2601 77 70 1944.0500000000 1946.9200000000 2.8700000000 327 3026 8.0000000000 1 1 1945.5800000000 269.6428571428 70 100 269.6428571428 False False 91 178 340 233 212 417 412 1608 211 261 159 214 152 162 191 130 198 116 101 1341 241 84 283 1073 105 216 81 57 82 173 87 100 87 170 135 126 234 266 304 151 187 163 140 90 471 74 227 76 240 64 210 558 176 115 108 140 66 101 1339 83 2407 134 60 132 69 57 165 72 175 194 2602 1950.2400000000 90 2602 13 13 1949.8500000000 1950.7700000000 0.9200000000 328 2991 0.2000000000 10 15 1950.2400000000 127.3076938860 13 50 87.0769230769 False False 92 127 100 62 51 106 53 121 78 157 63 60 62 2603 1960.0500000000 90 2603 13 12 1958.9000000000 1960.2100000000 1.3100000000 332 5914 0.2500000000 9 16 1959.8800000000 158.7559151886 12 80 142.6666666666 False False 372 131 165 132 121 70 189 105 74 60 157 136 2604 1978.4600000000 90 2604 13 11 1977.3700000000 1978.9700000000 1.6000000000 336 3718 0.1333333333 26 30 1978.5000000000 108.9502703202 11 50 69.9090909090 False False 60 74 72 67 128 71 62 55 62 58 60 2605 1984.1300000000 90 2605 5 5 1984.0400000000 1984.4000000000 0.3600000000 338 3740 0.9551282051 102 156 1984.1200000000 483.8637183854 5 100 687.4000000000 False False 910 671 404 448 1004 2606 1987.4200000000 90 2606 45 42 1986.8100000000 1988.5600000000 1.7500000000 338 3746 0.3750000000 4 16 1987.4100000000 326.8020623359 42 100 160.9523809523 False False 113 88 134 165 139 126 151 93 125 329 199 175 166 207 73 156 63 130 176 217 140 180 293 170 163 115 120 210 268 357 125 103 123 99 87 178 69 77 189 207 295 167 2607 1997.5000000000 90 2607 52 43 1996.4600000000 1998.9500000000 2.4900000000 341 3846 0.5625000000 6 16 1997.3800000000 156.3367333325 43 100 101.1627906976 False False 129 71 70 97 97 224 59 211 73 130 88 114 96 80 55 125 90 76 111 72 69 71 160 79 117 80 107 101 99 118 167 58 77 67 70 64 204 65 179 90 80 95 65 2608 2033.8700000000 90 2608 5 5 2033.1700000000 2034.6500000000 1.4800000000 354 3413 0.5000000000 4 4 2033.9000000000 100.0000000000 5 100 110.2000000000 False False 128 50 56 154 163 2609 2045.5500000000 90 2609 22 21 2044.2500000000 2046.5800000000 2.3300000000 359 7324 1.0000000000 1 1 2045.5500000000 71.2857142857 21 80 71.2857142857 False False 78 72 133 53 51 63 59 85 77 87 66 62 73 63 81 71 61 83 64 62 53 2610 2079.0300000000 90 2610 87 85 2078.0300000000 2080.7200000000 2.6900000000 374 3453 2.0000000000 1 2 2079.0000000000 224.8144737664 85 100 764.7058823529 False False 269 232 2116 264 3095 4005 340 479 4112 858 389 411 275 237 3413 151 299 468 531 371 381 141 453 336 434 764 498 232 91 1512 862 322 563 269 484 184 374 177 743 278 414 77 505 668 312 211 353 4184 244 585 407 523 273 307 79 287 326 372 97 1945 221 237 122 3998 353 3827 3240 206 268 232 125 313 313 258 435 923 471 114 239 392 173 260 91 619 3988 2611 2091.7800000000 90 2611 70 57 2090.9400000000 2092.5400000000 1.6000000000 378 3587 0.6000000000 4 5 2091.7500000000 105.7533421238 57 100 109.7017543859 False False 89 63 66 63 72 94 112 94 85 68 71 130 87 74 77 76 161 170 84 58 93 167 209 62 203 66 169 70 62 261 172 128 88 121 79 229 177 101 72 89 96 77 82 104 93 169 89 77 55 114 175 68 73 181 78 228 82 2612 2098.3800000000 90 2612 5 5 2097.9900000000 2098.7200000000 0.7300000000 380 3645 0.6307692307 8 65 2098.4600000000 370.0940438521 5 100 471.8000000000 False False 526 401 315 354 763 2613 2136.2500000000 90 2613 43 38 2133.8700000000 2136.9000000000 3.0300000000 394 4457 8.0000000000 1 1 2136.2500000000 104.5000000000 38 100 104.5000000000 False False 69 119 143 126 61 105 116 94 116 65 155 84 80 70 137 106 108 80 200 110 99 165 87 111 78 60 115 84 91 85 127 87 82 113 183 84 69 107 2614 2142.3000000000 90 2614 72 72 2141.2900000000 2144.2200000000 2.9300000000 395 4300 0.9328859060 86 149 2142.3100000000 2279.9130321921 72 100 1968.5138888888 False False 505 2854 532 4609 446 1025 2291 1574 833 5310 794 445 865 3764 4831 1568 692 3789 191 1263 1573 5567 1403 2697 500 750 5224 4663 4608 340 799 2827 5805 3619 4692 160 5003 1580 900 250 2151 657 3620 1429 1337 1724 3826 1651 3665 3733 4598 454 360 3626 1024 736 745 1113 3088 525 128 253 1047 638 219 3129 1022 312 748 134 1695 1205 2615 2171.4800000000 90 2615 5 5 2171.0700000000 2171.8500000000 0.7800000000 401 7323 1.0000000000 1 1 2171.4800000000 74.6000000000 5 67 74.6000000000 False False 79 75 83 72 64 2616 2200.1400000000 90 2616 48 42 2198.8500000000 2201.0500000000 2.2000000000 411 5531 2.0000000000 1 1 2200.1400000000 80.5000000000 42 83 80.5000000000 False False 115 78 103 81 113 101 59 72 115 102 63 65 67 156 71 67 71 106 71 118 57 63 79 124 64 69 53 64 55 76 82 66 67 55 68 61 84 78 80 64 57 121 2617 2244.7800000000 90 2617 80 76 2242.3700000000 2245.7100000000 3.3400000000 427 3953 0.8695652173 38 92 2244.8500000000 3458.1378738600 76 100 872.0000000000 False False 468 688 586 2671 426 937 1146 1337 98 575 2298 654 373 858 70 1558 2399 1019 604 1818 279 1246 697 1365 58 53 782 1262 277 402 1223 2053 1009 330 543 570 2065 597 981 183 1189 943 573 216 1024 456 2185 974 826 931 834 525 2157 1868 2972 278 209 635 744 683 489 892 616 652 215 186 342 768 567 1332 700 310 464 110 983 866 2618 2289.2600000000 90 2618 126 66 2284.4700000000 2293.3100000000 8.8400000000 438 4067 0.9178082191 73 146 2286.2100000000 781.1863658810 66 100 3045.0606060606 False False 3492 2285 3163 3119 184 4885 4177 5308 2793 2414 3928 5718 4733 2670 1501 3759 2983 5723 85 5147 1845 57 692 5439 3319 4230 2297 2617 2353 5382 2967 4640 938 5083 5254 5119 1610 2328 2813 5778 5570 5478 3061 1200 2683 2610 3694 56 580 2784 4831 2454 1630 862 1559 1447 85 4477 156 1648 2229 6225 2237 4444 715 5431 2619 2301.5800000000 90 2619 15 15 2300.6100000000 2303.1100000000 2.5000000000 440 4647 0.3392857142 90 112 2301.7300000000 394.7309712173 15 100 159.1333333333 False False 78 64 140 276 134 74 83 244 342 116 64 131 241 55 345 2620 2304.1600000000 90 2620 6 5 2303.9700000000 2304.2800000000 0.3100000000 441 4724 10.0000000000 1 1 2304.1600000000 164.0000000000 5 100 164.0000000000 False False 236 159 89 119 217 2621 2341.7800000000 90 2621 5 5 2341.6800000000 2342.5200000000 0.8400000000 457 4621 0.8333333333 46 48 2341.8200000000 135.2285003598 5 100 181.4000000000 False False 216 173 97 151 270 2622 2353.5600000000 90 2622 9 7 2351.8300000000 2354.1900000000 2.3600000000 462 5611 2.0000000000 1 1 2353.5600000000 85.2857142857 7 100 85.2857142857 False False 101 53 97 67 61 92 126 2623 2359.5500000000 90 2623 37 33 2358.4500000000 2360.5900000000 2.1400000000 463 4762 0.1764705882 19 34 2359.5400000000 144.3346845598 33 100 77.3333333333 False False 59 68 78 74 96 65 80 101 98 74 65 118 56 75 56 71 53 77 86 57 61 77 141 74 86 81 70 67 81 58 61 91 97 2624 2405.7000000000 90 2624 5 5 2405.1800000000 2406.0200000000 0.8400000000 481 7361 1.0000000000 1 1 2405.7000000000 125.0000000000 5 100 125.0000000000 False False 175 180 84 85 101 2625 2621.5400000000 90 2625 102 88 2619.4500000000 2625.2100000000 5.7600000000 531 5059 20.0000000000 2 2 2621.5400000000 100.0000000000 88 100 2325.2954545454 False False 2328 2140 1234 1981 2352 3262 3342 3203 2897 440 3433 1962 3123 2564 3178 1440 1629 2653 3453 3149 2644 1270 3663 3527 3446 324 3193 1411 2508 1900 204 1121 3694 697 2486 3442 1444 3239 1377 2493 2458 3278 851 3358 2646 3665 1487 3219 2854 2625 3388 3352 3364 2331 2847 930 3222 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7.0000000000 1 1 2733.4500000000 101.2000000000 5 67 101.2000000000 False False 125 110 121 67 83 2629 2742.6200000000 90 2629 7 5 2741.7200000000 2743.5300000000 1.8100000000 567 4866 0.7727272727 44 44 2742.4400000000 100.5618399794 5 100 106.6000000000 False False 100 70 74 62 227 2630 2833.3200000000 90 2630 5 5 2832.7400000000 2833.7100000000 0.9700000000 585 5181 131.0000000000 1 1 2833.3200000000 882.2000000000 5 100 882.2000000000 False False 880 503 672 508 1848 2631 2866.7000000000 90 2631 5 5 2865.9200000000 2866.8600000000 0.9400000000 593 7362 1.0000000000 1 1 2866.7000000000 172.8000000000 5 100 172.8000000000 False False 154 88 193 83 346 2632 984.2100000000 91 2632 23 22 983.2200000000 985.4600000000 2.2400000000 1 7363 1.0000000000 1 1 984.2100000000 258.2272727272 22 67 258.2272727272 False False 110 520 135 252 76 177 176 63 128 253 249 147 146 282 199 137 201 212 612 1112 138 356 2633 999.9100000000 91 2633 111 94 998.7300000000 1002.8100000000 4.0800000000 6 7364 1.0000000000 1 1 999.9100000000 250.4148936170 94 100 250.4148936170 False False 286 217 177 184 133 224 171 360 179 1755 160 149 132 154 154 361 139 131 201 197 192 180 202 168 195 137 1010 111 241 91 175 1295 343 186 220 241 170 215 229 165 91 106 124 90 137 121 98 112 245 267 71 98 148 172 108 86 215 85 199 85 148 154 159 273 241 307 275 103 268 163 300 94 98 368 353 304 318 114 151 569 889 370 133 1795 257 99 231 132 195 173 179 108 178 152 2634 1016.1600000000 91 2634 209 89 1013.9700000000 1023.1300000000 9.1600000000 10 7365 1.0000000000 1 1 1016.1600000000 104.8651685393 89 100 104.8651685393 False False 109 97 91 77 122 100 91 117 82 78 128 88 97 78 142 108 143 127 130 119 74 126 96 83 101 91 107 104 83 75 91 101 71 89 56 113 70 74 126 137 137 105 107 122 67 141 116 146 95 137 106 110 79 101 101 78 126 87 82 91 139 100 72 65 141 125 94 98 97 116 104 74 98 106 150 94 115 137 137 117 115 125 124 62 93 101 138 111 159 2635 1031.1600000000 91 2635 103 86 1030.5300000000 1032.2100000000 1.6800000000 15 7366 1.0000000000 1 1 1031.1600000000 114.6162790697 86 100 114.6162790697 False False 104 89 122 75 102 167 159 153 181 80 83 142 91 257 88 163 142 149 143 127 118 91 104 134 81 73 95 139 115 100 112 86 125 69 128 123 106 71 173 118 120 80 81 85 97 111 89 160 171 126 80 109 66 128 164 109 114 82 114 146 101 131 156 95 77 99 113 103 106 128 96 75 55 139 188 92 123 91 80 163 98 67 78 159 118 116 2636 1044.7500000000 91 2636 17 17 1043.7600000000 1045.5200000000 1.7600000000 20 6072 1.0000000000 1 2 1044.7600000000 163.3307038448 17 50 109.0588235294 False False 127 108 123 104 76 167 69 130 100 87 80 59 109 121 78 143 173 2637 1048.2700000000 91 2637 95 75 1046.6600000000 1050.6400000000 3.9800000000 20 7367 1.0000000000 1 1 1048.2700000000 95.0533333333 75 100 95.0533333333 False False 67 60 103 65 62 151 148 116 184 71 68 94 74 139 98 133 196 81 147 184 79 55 119 84 75 75 66 107 66 76 65 78 64 99 137 60 61 72 74 102 65 68 68 119 76 91 139 125 108 115 95 63 94 146 62 97 88 72 154 100 79 67 105 87 129 156 96 59 57 67 64 96 93 93 81 2638 1061.0900000000 91 2638 51 45 1059.6200000000 1062.7500000000 3.1300000000 21 27 0.6956521739 46 46 1060.6400000000 1670.3453746682 45 100 190.0444444444 False False 123 137 181 126 85 900 75 89 121 51 107 158 81 132 861 113 904 124 92 54 132 89 59 62 88 83 113 73 112 60 128 70 82 100 66 97 125 66 108 645 138 1271 124 81 66 2639 1085.1800000000 91 2639 28 21 1083.7600000000 1086.1400000000 2.3800000000 27 7368 1.0000000000 1 1 1085.1800000000 76.0952380952 21 80 76.0952380952 False False 58 67 64 102 65 50 76 64 150 64 60 70 51 64 81 59 76 81 66 142 88 2640 1089.6200000000 91 2640 68 54 1087.9300000000 1091.6700000000 3.7400000000 27 7352 1.0000000000 1 1 1089.6200000000 103.3518518518 54 83 103.3518518518 False False 60 104 132 159 107 170 74 138 64 131 75 97 133 156 108 94 152 97 112 130 50 69 131 73 94 57 88 70 118 135 100 140 107 86 61 97 73 84 126 112 159 87 84 92 58 102 93 115 88 156 94 63 141 85 2641 1103.6400000000 91 2641 59 51 1102.7100000000 1104.6800000000 1.9700000000 30 7351 1.0000000000 1 1 1103.6400000000 103.5882352941 51 100 103.5882352941 False False 86 157 68 63 88 106 172 89 90 70 58 78 55 208 82 77 102 75 93 101 107 67 119 84 61 62 82 73 97 94 134 81 104 229 93 72 71 91 130 127 122 63 245 132 111 183 66 99 99 65 202 2642 1115.5100000000 91 2642 9 8 1114.2500000000 1116.1400000000 1.8900000000 33 7354 1.0000000000 1 1 1115.5100000000 72.5000000000 8 33 72.5000000000 False False 67 65 54 88 57 69 110 70 2643 1123.4600000000 91 2643 10 8 1122.3900000000 1124.3400000000 1.9500000000 34 7353 1.0000000000 1 1 1123.4600000000 77.3750000000 8 40 77.3750000000 False False 74 76 79 91 107 55 69 68 2644 1131.5400000000 91 2644 84 80 1130.7000000000 1132.9200000000 2.2200000000 36 6474 6.0000000000 1 1 1131.5400000000 255.6250000000 80 100 255.6250000000 False False 268 258 248 173 346 152 69 127 262 118 274 210 326 187 114 101 144 338 272 81 626 440 200 356 473 407 180 196 376 125 219 167 185 129 72 464 83 57 491 272 114 363 409 85 317 263 414 442 142 100 387 198 289 325 432 505 193 68 188 439 234 167 251 243 254 199 167 511 228 78 180 168 733 295 69 140 75 326 93 780 2645 1140.6100000000 91 2645 5 5 1140.1700000000 1141.4300000000 1.2600000000 38 106 1.0000000000 42 43 1140.7500000000 109.9963688725 5 100 451.6000000000 False False 511 386 473 125 763 2646 1153.5400000000 91 2646 107 94 1152.8100000000 1154.8900000000 2.0800000000 41 7360 1.0000000000 1 1 1153.5400000000 187.0319148936 94 100 187.0319148936 False False 165 125 144 153 171 293 268 194 232 254 140 233 136 277 150 216 124 70 208 198 88 188 285 257 204 309 263 136 300 142 290 166 114 118 218 135 181 263 155 103 164 188 116 228 185 271 144 181 103 174 71 210 236 137 217 255 168 131 133 152 291 231 148 258 94 174 255 245 151 175 290 202 253 175 92 130 110 176 141 94 114 141 233 296 258 150 242 195 122 186 173 227 260 169 2647 1169.9100000000 91 2647 49 41 1168.4200000000 1171.8900000000 3.4700000000 46 7355 0.2000000000 6 10 1169.9600000000 151.5493831815 41 100 91.7804878048 False False 52 93 113 105 91 86 67 62 74 121 66 58 127 134 77 156 105 75 82 92 65 174 75 74 83 155 208 162 67 63 101 69 69 67 59 52 60 92 110 57 65 2648 1177.6500000000 91 2648 26 25 1176.8800000000 1179.3700000000 2.4900000000 49 114 0.7333333333 27 30 1178.2800000000 541.1295388979 25 100 371.8000000000 False False 520 288 545 82 556 184 92 335 419 464 349 613 562 526 484 380 552 430 274 194 394 641 58 227 126 2649 1197.8500000000 91 2649 149 94 1196.7700000000 1201.0500000000 4.2800000000 53 143 0.4000000000 2 5 1197.4600000000 263.5780968880 94 100 600.0851063829 False False 793 1135 853 228 216 1335 303 1133 1403 161 478 309 338 1029 324 935 699 167 376 899 783 959 507 1034 493 130 159 412 446 145 584 239 1279 427 639 705 831 552 1214 923 597 939 312 537 518 416 539 185 736 1009 311 156 285 505 387 431 1200 798 715 158 283 898 466 718 520 744 746 133 260 373 1098 362 133 974 840 1393 799 616 445 1214 234 1003 197 166 1400 172 614 279 667 359 628 300 314 751 2650 1236.7100000000 91 2650 95 94 1236.1900000000 1237.4800000000 1.2900000000 67 179 12.5000000000 1 2 1236.6800000000 100.2381773177 94 100 286.0851063829 False False 275 320 194 220 205 425 364 385 418 363 328 378 224 340 275 373 415 275 426 372 327 232 317 324 358 328 215 344 187 192 329 235 193 295 182 273 333 185 341 210 361 394 221 265 240 390 230 303 262 246 192 178 259 342 254 357 339 183 284 172 249 328 330 363 160 346 233 198 220 356 455 260 254 266 211 246 267 251 237 236 297 256 321 418 385 262 334 209 172 207 215 399 288 216 2651 1253.6600000000 91 2651 91 88 1253.0800000000 1254.9000000000 1.8200000000 71 187 1.0000000000 16 22 1253.6400000000 194.1785518706 88 100 944.1136363636 False False 490 284 210 1398 1185 488 1133 1061 387 121 2326 2549 1093 697 1159 219 330 1711 2106 666 765 399 1220 1318 1848 130 3324 432 732 152 83 309 1370 143 447 1065 291 970 240 2384 404 1731 271 1507 3690 2491 524 1033 1132 2011 3013 1547 1962 255 950 146 1468 708 1842 124 200 228 345 794 1470 765 1026 330 194 334 217 426 104 431 69 594 1087 141 658 689 678 1443 434 2074 242 2356 1509 200 2652 1259.3600000000 91 2652 88 81 1258.6400000000 1259.9000000000 1.2600000000 72 5999 1.5000000000 1 2 1259.3200000000 101.1266559720 81 100 120.8518518518 False False 86 99 72 75 156 113 131 148 426 87 164 59 156 130 91 93 146 122 89 132 84 131 243 93 89 55 137 385 76 95 73 114 78 65 155 137 103 68 109 115 111 82 62 85 102 129 106 140 62 115 80 136 142 75 114 133 96 122 130 176 97 85 85 69 112 168 105 108 247 125 107 463 173 96 81 77 66 93 108 60 86 2653 1263.1600000000 91 2653 88 87 1262.7900000000 1263.8100000000 1.0200000000 73 5374 10.0000000000 1 2 1263.1300000000 221.7269495325 87 100 663.5057471264 False False 998 396 443 247 347 785 303 661 569 147 1437 510 533 849 451 264 334 350 872 2097 542 597 694 1674 610 284 1750 432 190 387 1044 778 169 411 741 909 633 396 1174 577 514 498 605 1729 1919 897 630 457 325 1790 966 955 363 941 213 248 572 314 153 379 336 419 223 398 1793 314 558 342 617 712 512 147 759 162 1456 202 158 1145 110 577 715 1224 1598 411 1146 433 205 2654 1267.0600000000 91 2654 11 11 1266.8000000000 1267.7400000000 0.9400000000 75 247 0.8333333333 9 18 1267.1400000000 391.9990310042 11 100 359.2727272727 False False 566 161 344 272 134 183 1052 229 102 361 548 2655 1274.9100000000 91 2655 13 13 1274.6400000000 1275.9000000000 1.2600000000 77 231 3.6666666666 2 3 1274.9100000000 580.7452733272 13 100 381.7692307692 False False 79 55 1086 61 56 793 566 68 76 73 941 1050 59 2656 1290.5700000000 91 2656 23 20 1289.9900000000 1291.2500000000 1.2600000000 83 7344 1.0000000000 1 1 1290.5700000000 90.6500000000 20 100 90.6500000000 False False 55 114 67 82 217 88 94 84 127 85 88 94 77 71 67 55 65 89 89 105 2657 1296.8100000000 91 2657 28 26 1295.1500000000 1297.8700000000 2.7200000000 85 7345 1.0000000000 1 1 1296.8100000000 335.9615384615 26 100 335.9615384615 False False 102 931 103 398 102 112 509 87 450 73 155 85 85 88 90 54 238 53 68 280 2136 411 291 777 67 990 2658 1301.7000000000 91 2658 5 5 1301.4500000000 1301.8800000000 0.4300000000 89 347 0.5000000000 2 6 1301.7000000000 103.7551958818 5 100 380.4000000000 False False 495 367 295 352 393 2659 1309.7700000000 91 2659 24 22 1309.2300000000 1310.3900000000 1.1600000000 90 7343 0.6666666666 3 3 1309.8200000000 100.0000000000 22 83 69.3636363636 False False 71 61 75 68 79 58 77 61 53 93 69 67 62 63 73 58 54 92 65 67 85 75 2660 1320.1600000000 91 2660 44 38 1319.5000000000 1320.7400000000 1.2400000000 95 297 0.2857142857 3 7 1320.2300000000 112.4081731158 38 100 96.0263157894 False False 127 61 65 100 129 102 133 153 61 113 116 120 81 75 128 104 102 104 78 59 102 73 163 82 98 143 84 90 92 96 94 91 93 64 53 86 59 75 2661 1332.7600000000 91 2661 7 6 1332.4600000000 1332.9500000000 0.4900000000 102 400 0.7500000000 1 4 1332.8400000000 204.5833299827 6 100 141.6666666666 False False 82 115 231 121 151 150 2662 1335.5400000000 91 2662 5 5 1335.4100000000 1335.8500000000 0.4400000000 103 426 7.0000000000 1 1 1335.5400000000 391.2000000000 5 100 391.2000000000 False False 582 394 371 247 362 2663 1351.0400000000 91 2663 10 8 1350.6000000000 1351.9600000000 1.3600000000 111 7346 1.0000000000 1 1 1351.0400000000 80.1250000000 8 50 80.1250000000 False False 118 50 70 142 70 68 55 68 2664 1373.1100000000 91 2664 5 5 1372.7400000000 1373.2500000000 0.5100000000 118 7348 1.0000000000 1 1 1373.1100000000 62.0000000000 5 33 62.0000000000 False False 60 56 72 63 59 2665 1391.2000000000 91 2665 72 71 1390.7500000000 1391.7500000000 1.0000000000 125 477 0.8400000000 21 25 1391.2200000000 127.8273766815 71 100 275.0281690140 False False 222 367 149 204 134 201 216 313 238 188 142 483 115 569 280 188 336 657 244 346 219 195 212 570 122 284 251 679 148 208 346 393 262 562 132 230 197 356 159 322 207 123 223 202 180 529 168 174 690 146 143 169 455 103 377 139 177 373 290 199 359 336 294 392 606 126 237 200 197 134 140 2666 1411.8800000000 91 2666 74 72 1411.5400000000 1412.4600000000 0.9200000000 132 521 0.9130434782 19 23 1411.8800000000 141.9403574332 72 100 288.0138888888 False False 261 491 173 258 137 181 275 271 336 175 183 451 160 450 211 210 241 619 372 358 200 313 305 513 121 280 233 684 238 231 364 407 380 446 142 239 233 422 298 312 236 90 136 292 244 261 479 160 209 568 274 150 178 358 139 348 173 189 403 353 193 263 341 314 337 539 215 207 293 225 235 161 2667 1418.3800000000 91 2667 8 6 1417.1800000000 1419.4700000000 2.2900000000 135 7347 1.0000000000 1 1 1418.3800000000 80.5000000000 6 60 80.5000000000 False False 156 64 81 61 60 61 2668 1421.9800000000 91 2668 88 71 1421.1600000000 1423.0900000000 1.9300000000 136 517 1.0000000000 3 3 1421.9800000000 102.4243413454 71 100 135.7464788732 False False 141 144 108 67 230 192 223 58 77 69 113 102 90 110 73 248 190 62 200 155 184 93 162 124 227 85 197 194 133 198 181 299 160 94 80 167 110 109 98 138 68 164 64 233 139 82 87 247 89 83 73 115 257 58 187 69 163 125 209 108 98 149 193 192 191 69 125 71 90 77 78 2669 1438.7800000000 91 2669 10 8 1438.1200000000 1439.3300000000 1.2100000000 141 7350 1.0000000000 1 1 1438.7800000000 69.2500000000 8 17 69.2500000000 False False 79 73 89 73 75 55 56 54 2670 1445.5400000000 91 2670 5 5 1445.2300000000 1445.9200000000 0.6900000000 144 501 7.5000000000 3 4 1445.5500000000 118.6035361477 5 100 419.2000000000 False False 239 128 109 1426 194 2671 1455.3600000000 91 2671 41 35 1454.1000000000 1456.3900000000 2.2900000000 149 7349 1.0000000000 1 1 1455.3600000000 71.8285714285 35 67 71.8285714285 False False 87 78 136 60 80 64 69 86 78 71 66 63 79 75 85 60 91 54 60 61 67 58 65 58 74 64 77 52 69 96 62 73 61 72 63 2672 1462.8400000000 91 2672 56 55 1461.9600000000 1464.2900000000 2.3300000000 150 584 18.0000000000 1 1 1462.8400000000 376.6000000000 55 100 376.6000000000 False False 118 1404 482 481 1617 121 1570 180 336 693 317 445 76 236 74 175 809 150 206 458 58 486 295 348 146 778 155 362 66 419 211 116 78 426 316 216 178 392 245 394 73 693 156 605 623 1144 125 105 61 67 100 59 142 103 1024 2673 1466.1400000000 91 2673 27 24 1465.5700000000 1466.8800000000 1.3100000000 151 536 0.2105263157 17 19 1466.1900000000 133.1929996572 24 100 88.9166666666 False False 73 67 53 66 74 58 68 167 55 86 62 66 57 67 99 68 78 96 85 74 377 79 79 80 2674 1470.2000000000 91 2674 5 5 1469.8300000000 1470.6600000000 0.8300000000 153 7336 1.0000000000 1 1 1470.2000000000 174.0000000000 5 100 174.0000000000 False False 166 144 116 88 356 2675 1477.2600000000 91 2675 86 84 1476.6000000000 1478.3400000000 1.7400000000 156 757 40.0000000000 1 1 1477.2600000000 507.3809523809 84 100 507.3809523809 False False 1070 575 557 308 135 1223 610 893 241 383 187 97 1336 149 590 513 193 322 1355 615 1029 442 439 230 134 424 580 479 140 652 359 317 807 404 944 558 426 255 592 175 677 306 460 226 1070 511 95 175 673 385 301 558 349 357 234 605 282 389 446 535 566 145 1397 206 868 517 814 714 844 214 866 149 1057 89 241 1198 626 273 874 313 536 205 152 384 2676 1487.8000000000 91 2676 72 66 1487.3400000000 1488.2800000000 0.9400000000 159 7337 1.0000000000 1 1 1487.8000000000 131.1212121212 66 83 131.1212121212 False False 61 120 181 172 77 123 205 135 165 72 203 61 112 190 149 189 263 62 199 94 237 88 109 62 63 104 81 89 74 149 153 102 81 166 143 92 216 58 98 206 73 78 226 86 114 152 125 166 182 94 239 138 209 161 97 121 120 189 70 102 68 64 221 150 120 85 2677 1500.1000000000 91 2677 96 94 1499.3900000000 1500.4900000000 1.1000000000 162 5434 1.3333333333 3 3 1500.0000000000 100.0000000000 94 100 213.7978723404 False False 223 229 178 153 124 348 287 283 432 213 162 300 100 370 161 296 326 206 334 348 266 181 201 243 262 142 202 240 172 136 293 149 198 175 102 163 179 181 310 152 287 295 149 212 184 245 164 125 243 195 184 55 174 223 232 193 268 162 170 67 182 292 192 224 178 252 251 87 157 236 414 200 119 254 160 193 178 278 130 227 218 201 209 309 320 157 291 202 189 143 165 248 224 170 2678 1509.0800000000 91 2678 14 14 1508.4100000000 1509.8000000000 1.3900000000 165 644 6.0000000000 1 1 1509.0800000000 420.5714285714 14 100 420.5714285714 False False 1235 66 71 76 64 999 1000 104 61 493 61 1512 60 86 2679 1514.2000000000 91 2679 7 5 1513.6800000000 1514.5000000000 0.8200000000 166 672 18.0000000000 1 1 1514.2000000000 233.2000000000 5 100 233.2000000000 False False 420 370 117 106 153 2680 1516.2700000000 91 2680 18 15 1515.4800000000 1516.8100000000 1.3300000000 167 6543 0.1818181818 7 11 1516.2700000000 192.8646747980 15 83 95.4666666666 False False 109 80 88 101 160 88 106 69 153 83 76 75 109 72 63 2681 1524.6800000000 91 2681 5 5 1524.4100000000 1525.1000000000 0.6900000000 170 695 0.3076923076 4 13 1524.3800000000 308.7248195578 5 100 305.8000000000 False False 460 358 171 222 318 2682 1528.5900000000 91 2682 87 84 1528.1900000000 1529.7800000000 1.5900000000 171 854 0.9411764705 27 34 1528.5800000000 240.3005843894 84 100 483.5595238095 False False 495 526 226 510 229 583 143 640 521 678 533 324 556 233 335 623 345 639 888 973 267 422 562 773 982 503 84 154 312 820 177 699 675 339 493 524 1334 772 388 262 727 1247 643 332 417 195 525 1231 590 613 651 353 255 471 1013 560 242 141 221 654 225 312 920 278 352 480 444 211 404 133 345 571 57 86 723 91 743 412 387 505 234 542 288 253 2683 1539.6500000000 91 2683 13 11 1539.1800000000 1540.6400000000 1.4600000000 174 7338 1.0000000000 1 1 1539.6500000000 69.8181818181 11 60 69.8181818181 False False 88 79 56 78 60 80 62 58 83 54 70 2684 1545.1600000000 91 2684 36 31 1544.2300000000 1546.1100000000 1.8800000000 179 6022 3.5000000000 2 2 1544.7600000000 100.0000000000 31 100 114.7741935483 False False 94 81 75 79 500 78 101 264 215 65 78 73 54 53 63 79 87 70 59 52 66 63 107 65 85 130 240 77 370 81 54 2685 1549.8000000000 91 2685 8 8 1549.2200000000 1550.1900000000 0.9700000000 181 7342 2.0000000000 1 1 1549.8000000000 278.8750000000 8 100 278.8750000000 False False 60 586 57 360 357 59 211 541 2686 1561.4900000000 91 2686 96 76 1557.1300000000 1563.9700000000 6.8400000000 187 7339 1.0000000000 1 1 1561.4900000000 253.6578947368 76 100 253.6578947368 False False 90 103 63 92 261 189 149 174 2263 187 89 115 157 140 167 166 101 336 186 215 55 86 167 240 1230 242 72 1064 192 54 155 180 74 91 328 175 86 167 285 172 78 54 81 109 301 586 467 100 113 88 181 113 66 180 128 86 312 100 124 89 84 115 71 839 155 92 2721 198 115 143 253 79 141 291 106 161 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 2687 1568.1000000000 91 2687 84 83 1567.1900000000 1568.3800000000 1.1900000000 189 836 0.1351351351 4 37 1568.1200000000 2019.6030978243 83 100 560.8192771084 False False 1347 118 447 148 115 255 1150 381 593 1107 187 481 1228 198 1589 214 187 865 1988 237 772 215 238 111 1278 204 533 243 219 130 1425 231 94 1145 147 132 164 103 63 563 59 1501 772 689 217 80 110 1557 697 519 133 82 1208 122 216 111 1077 219 121 119 625 78 2486 106 469 112 512 176 720 855 457 1888 696 347 631 93 721 1295 737 512 909 78 1591 2688 1572.0100000000 91 2688 93 76 1570.6500000000 1573.3000000000 2.6500000000 191 1064 1.0000000000 1 11 1571.3600000000 2006.0721268561 76 100 723.6578947368 False False 152 173 642 182 601 919 1250 350 1268 7582 147 148 444 1002 325 181 856 149 114 379 369 406 3716 156 94 910 184 4023 382 250 63 396 166 141 600 158 340 332 232 140 253 502 170 161 682 670 194 137 465 157 111 253 532 324 170 1964 461 288 327 636 125 70 343 105 3132 189 1690 7176 98 1048 139 539 142 716 838 269 2689 1591.3900000000 91 2689 9 7 1590.8300000000 1592.1400000000 1.3100000000 203 7284 1.0000000000 1 1 1591.3900000000 66.1428571428 7 60 66.1428571428 False False 67 66 81 53 58 65 73 2690 1601.8900000000 91 2690 73 62 1600.7500000000 1603.4600000000 2.7100000000 206 935 0.2941176470 3 17 1601.8000000000 877.6410866260 62 100 332.2419354838 False False 143 56 127 85 203 235 853 803 265 67 993 113 72 114 95 395 917 256 1114 170 316 82 448 204 97 1447 88 241 92 410 1303 880 126 73 64 1307 640 1296 105 145 78 62 98 73 88 61 109 370 61 71 89 221 140 329 213 76 83 446 96 642 685 68 2691 1608.1600000000 91 2691 6 5 1607.8900000000 1608.9700000000 1.0800000000 208 7285 1.0000000000 1 1 1608.1600000000 84.6000000000 5 100 84.6000000000 False False 72 123 67 51 110 2692 1612.7600000000 91 2692 38 31 1612.0100000000 1614.3200000000 2.3100000000 210 989 6.0000000000 1 1 1612.7600000000 180.9032258064 31 100 180.9032258064 False False 236 77 98 281 74 467 335 77 119 111 54 77 101 136 96 100 134 169 167 61 140 325 344 66 387 65 288 283 223 99 418 2693 1615.8400000000 91 2693 5 5 1615.7000000000 1616.2300000000 0.5300000000 212 7282 0.4444444444 5 9 1615.9300000000 189.6472771590 5 100 301.6000000000 False False 434 340 263 92 379 2694 1629.1700000000 91 2694 51 49 1628.6200000000 1630.1000000000 1.4800000000 220 1267 19.0000000000 1 1 1629.1700000000 1460.3265306122 49 100 1460.3265306122 False False 2075 451 352 1131 2856 3287 1390 386 4113 3107 1302 278 430 3959 175 403 91 346 118 1453 166 74 609 4806 2651 749 91 4429 3229 3387 326 338 311 4512 219 774 205 216 149 3555 145 669 193 2803 1753 1484 777 4765 468 2695 1632.5300000000 91 2695 77 77 1631.9200000000 1634.0000000000 2.0800000000 221 7283 1.0000000000 1 1 1632.5300000000 460.8961038961 77 100 460.8961038961 False False 222 276 503 536 114 106 314 671 282 379 743 448 221 451 750 150 457 623 537 219 168 1078 81 910 623 1156 174 122 1028 304 127 891 83 436 615 140 645 774 770 910 340 284 149 141 92 76 588 587 143 172 158 259 798 348 791 245 393 113 669 700 444 558 790 1000 392 923 689 135 915 592 356 152 628 540 302 116 874 2696 1645.4300000000 91 2696 22 21 1644.9500000000 1646.0000000000 1.0500000000 228 1358 6.0000000000 1 1 1645.4300000000 139.4761904761 21 100 139.4761904761 False False 55 139 445 65 155 105 72 70 96 99 57 108 430 67 66 221 209 88 250 51 81 2697 1663.5900000000 91 2697 5 5 1663.5600000000 1663.9000000000 0.3400000000 236 1154 4.5000000000 1 4 1663.6300000000 521.3910973900 5 100 1384.6000000000 False False 1630 1240 884 1421 1748 2698 1667.1800000000 91 2698 48 43 1666.3500000000 1669.3700000000 3.0200000000 236 1155 2.6666666666 4 9 1667.2200000000 517.1993361412 43 100 663.6744186046 False False 119 101 194 1532 2158 161 118 981 165 228 272 1516 2271 64 422 120 1054 225 112 1177 954 901 2112 2543 139 87 2156 640 2012 130 208 150 143 84 50 214 102 51 96 602 1196 76 902 2699 1698.1900000000 91 2699 10 10 1697.7300000000 1698.5100000000 0.7800000000 247 7281 1.0000000000 1 1 1698.1900000000 64.0000000000 10 50 64.0000000000 False False 62 71 60 71 58 53 70 74 65 56 2700 1700.9400000000 91 2700 8 6 1700.3300000000 1701.4700000000 1.1400000000 248 1541 2.0000000000 1 1 1700.9400000000 89.6666666666 6 80 89.6666666666 False False 123 112 70 65 59 109 2701 1706.7100000000 91 2701 75 69 1706.0100000000 1707.1800000000 1.1700000000 250 1585 0.5000000000 7 8 1706.7400000000 382.4392641945 69 100 146.5942028985 False False 133 115 136 123 169 146 78 94 223 86 234 180 75 321 131 73 148 173 240 90 200 102 58 120 190 72 89 139 103 162 131 190 182 121 377 62 93 163 75 187 326 419 124 203 83 66 65 116 94 184 106 250 99 124 79 103 64 89 76 191 194 55 117 67 220 69 353 239 156 2702 1710.3100000000 91 2702 110 87 1709.8000000000 1712.3300000000 2.5300000000 251 7280 1.0000000000 1 1 1710.3100000000 152.0229885057 87 100 152.0229885057 False False 139 155 150 146 93 222 211 214 243 102 189 271 150 184 101 94 114 165 250 248 129 133 209 162 186 71 99 223 152 129 128 110 143 58 150 148 102 148 107 278 152 70 100 134 309 160 131 198 155 231 132 170 164 105 103 171 130 174 76 109 120 113 64 86 134 304 78 55 172 103 113 239 141 198 61 221 192 71 233 124 169 204 113 147 262 115 114 2703 1722.7100000000 91 2703 93 76 1721.8300000000 1724.0700000000 2.2400000000 256 1411 3.0000000000 1 1 1722.7100000000 172.4605263157 76 100 172.4605263157 False False 89 129 69 75 77 263 178 86 542 104 255 73 161 194 132 81 376 114 76 133 136 391 316 220 77 124 71 249 58 231 80 156 184 75 125 94 381 138 233 525 135 111 149 97 233 393 508 89 143 127 62 74 159 134 172 135 217 77 114 88 125 58 84 155 175 188 489 80 147 75 268 61 89 408 227 190 2704 1747.8100000000 91 2704 89 86 1747.3300000000 1748.8800000000 1.5500000000 265 1739 0.7894736842 16 19 1747.7800000000 173.7832749876 86 100 314.9418604651 False False 353 301 67 150 249 222 551 406 233 128 109 285 561 166 467 460 232 244 815 291 218 76 330 340 685 72 501 162 278 126 64 115 532 234 304 406 196 355 269 663 338 403 67 1098 243 181 126 221 411 237 524 720 1006 311 347 292 161 185 300 271 137 105 466 299 536 318 242 227 302 197 105 98 235 165 181 466 108 152 315 178 488 202 150 837 527 391 2705 1754.6100000000 91 2705 45 37 1753.7100000000 1755.8600000000 2.1500000000 269 7279 1.0000000000 1 1 1754.6100000000 81.8378378378 37 100 81.8378378378 False False 87 76 50 99 98 55 112 65 65 140 58 55 89 78 70 60 62 83 59 72 91 59 77 113 94 75 72 56 58 68 128 148 97 96 77 83 103 2706 1776.8100000000 91 2706 68 58 1775.8400000000 1777.5400000000 1.7000000000 276 1610 0.2222222222 13 18 1776.4800000000 285.8458834893 58 100 146.6551724137 False False 79 75 62 58 128 126 62 877 155 108 97 58 183 90 74 76 67 182 573 117 70 319 154 103 62 118 85 97 101 76 90 223 63 118 52 125 169 246 57 86 91 74 78 99 138 67 63 85 55 566 124 691 71 90 115 192 145 101 2707 1791.2500000000 91 2707 103 84 1790.2600000000 1792.9000000000 2.6400000000 280 2178 2.0000000000 11 23 1791.2200000000 7082.0148823374 84 100 1547.3690476190 False False 113 233 397 120 293 785 137 66 664 29343 132 194 74 170 393 220 221 163 112 343 176 116 181 18969 104 332 137 422 17687 107 220 89 375 153 68 73 204 317 329 359 110 319 77 123 170 396 149 90 59 112 231 93 232 169 267 125 156 551 94 284 107 445 414 787 292 161 153 181 140 170 17019 77 140 29736 253 119 219 74 66 118 99 98 474 239 2708 1800.0000000000 91 2708 96 94 1799.6100000000 1800.5100000000 0.9000000000 283 5784 1.0000000000 2 3 1799.9000000000 102.2380659184 94 100 159.2340425531 False False 120 111 87 92 103 199 226 200 206 283 184 194 144 193 131 191 185 145 317 166 181 89 204 182 197 176 177 235 79 73 145 156 70 138 69 133 115 88 151 75 254 204 143 104 143 318 221 171 147 117 101 122 135 214 228 285 153 125 129 138 88 158 104 154 79 160 142 111 146 214 227 173 137 106 95 121 133 160 88 135 258 136 187 403 195 146 205 153 108 159 98 290 149 88 2709 1804.6900000000 91 2709 87 87 1803.1500000000 1806.5100000000 3.3600000000 284 2051 0.8278688524 102 122 1804.6200000000 280.1271264131 87 100 919.5517241379 False False 1649 1713 727 1880 368 1357 145 651 1077 206 321 1522 192 918 247 1028 2123 1631 294 2058 1859 851 807 399 662 120 262 1504 222 740 121 1420 858 856 1994 806 1266 498 1500 666 1854 365 553 801 480 250 862 670 325 1610 617 238 259 1948 563 860 1672 1901 1614 795 408 723 1678 136 327 2247 276 1354 1764 1245 1007 748 518 1521 1816 257 494 2031 95 1705 216 1456 288 551 206 228 951 2710 1813.6000000000 91 2710 90 88 1812.3200000000 1814.2600000000 1.9400000000 287 1964 14.0000000000 1 2 1814.8200000000 185.3277057022 88 100 10255.5113636364 False False 8816 6175 5997 16320 18119 10561 17940 10940 11904 92 12149 15887 13203 9629 17329 1044 14513 16035 10407 15158 16808 7402 12295 11470 11031 136 10445 13202 17034 4399 83 7918 12205 643 18086 15387 5397 12055 6049 10322 7583 12161 4377 12298 10313 10925 8584 12466 17497 18253 10319 10347 10665 8104 14925 675 18857 17218 13654 847 2660 3558 7691 20014 15737 14420 18437 7210 6159 9439 5914 6857 386 7601 80 9286 19308 136 9884 17273 15226 11087 9172 12292 4850 10185 12279 691 2711 1815.6300000000 91 2711 7 7 1815.2500000000 1815.8100000000 0.5600000000 287 1966 6.0000000000 1 1 1815.6300000000 15877.5714285714 7 67 15877.5714285714 False False 16357 15925 14729 15036 16233 16597 16266 2712 1817.7000000000 91 2712 15 13 1817.0200000000 1819.1400000000 2.1200000000 287 1856 0.3823529411 33 68 1817.5300000000 2088.3436167961 13 67 8317.6153846153 False False 8250 166 11049 6726 6296 9600 9307 11076 7945 10028 9513 9446 8727 2713 1835.6800000000 91 2713 5 5 1835.2500000000 1835.8500000000 0.6000000000 294 1829 0.7282608695 49 92 1835.6200000000 297.1680869529 5 100 569.2000000000 False False 1059 473 404 163 747 2714 1840.1200000000 91 2714 96 87 1839.1800000000 1841.1900000000 2.0100000000 296 2597 26.0000000000 1 1 1840.1200000000 359.4712643678 87 100 359.4712643678 False False 132 250 266 302 206 323 548 439 337 2077 138 565 415 219 108 154 326 353 410 388 364 172 309 288 508 750 498 370 317 157 682 171 477 220 510 817 195 174 234 1143 195 559 96 304 375 204 66 422 245 211 750 531 385 325 148 209 357 394 903 201 76 117 205 303 351 478 113 273 116 205 55 189 133 295 274 284 1340 376 152 480 606 191 68 67 883 285 167 2715 1845.2200000000 91 2715 15 11 1843.6700000000 1846.6500000000 2.9800000000 298 7278 1.0000000000 1 1 1845.2200000000 92.1818181818 11 50 92.1818181818 False False 79 105 179 78 55 117 80 104 93 56 68 2716 1851.0500000000 91 2716 89 83 1849.5800000000 1851.9400000000 2.3600000000 301 2506 4.2500000000 3 12 1851.1900000000 3420.0133929598 83 100 888.6626506024 False False 1253 295 154 92 153 451 179 448 252 1251 201 1343 250 259 147 75 3640 2143 71 224 567 301 1909 66 786 1257 247 537 115 5862 129 74 5035 912 315 150 5926 150 4030 104 4749 411 209 209 512 126 1110 4124 2364 231 262 200 63 78 190 170 117 134 185 68 204 3247 164 309 177 235 189 90 87 312 810 1470 142 1155 341 104 2839 1036 95 139 3376 266 107 2717 1856.4400000000 91 2717 32 29 1855.7400000000 1857.3600000000 1.6200000000 303 7277 1.0000000000 1 1 1856.4400000000 96.3103448275 29 100 96.3103448275 False False 78 143 129 68 113 80 71 89 126 101 76 132 125 175 66 65 136 89 93 109 94 82 57 54 57 81 92 97 115 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 2718 1860.4600000000 91 2718 77 72 1859.5200000000 1861.2200000000 1.7000000000 304 2385 0.4844720496 42 161 1860.5200000000 3392.9699532506 72 100 835.4166666666 False False 1003 139 78 125 310 361 78 1017 137 65 1151 146 172 82 3358 1696 142 485 245 1677 821 971 225 502 61 5155 114 4295 767 260 94 4941 69 3466 4308 305 169 116 311 92 790 3339 2270 106 209 143 142 125 73 138 83 108 2708 73 166 105 101 85 65 176 647 1134 80 1137 188 2381 796 126 69 2822 168 88 2719 1866.6700000000 91 2719 43 40 1865.7400000000 1867.5500000000 1.8100000000 305 2324 7.5833333333 6 12 1866.3600000000 471.0085493494 40 100 604.7750000000 False False 88 59 367 57 58 4740 68 90 77 71 60 4155 204 73 140 2445 71 85 102 92 130 65 76 50 119 92 75 127 77 280 84 61 3367 179 5784 172 93 72 78 108 2720 1872.0000000000 91 2720 6 6 1871.2800000000 1872.1200000000 0.8400000000 307 2285 8.3333333333 3 3 1872.0000000000 114.1163795162 6 100 222.8333333333 False False 327 63 216 177 236 318 2721 1876.7500000000 91 2721 99 78 1874.2800000000 1877.6600000000 3.3800000000 308 3169 1.7058823529 4 17 1876.9500000000 671.9552516322 78 100 651.9102564102 False False 514 182 112 79 138 313 291 383 172 1945 104 78 819 84 136 93 52 2083 1264 71 214 305 954 1278 813 113 153 828 113 4019 189 3494 456 158 3998 68 2855 2415 218 124 55 402 68 631 2300 915 78 207 200 59 187 144 89 62 250 108 2371 69 210 68 85 129 67 350 1274 1007 207 2081 154 118 57 1881 668 118 88 2045 156 213 2722 1881.8800000000 91 2722 96 74 1881.2000000000 1884.4800000000 3.2800000000 311 3072 19.0000000000 2 2 1881.8600000000 100.0000000000 74 100 438.3378378378 False False 1274 74 53 100 369 169 100 304 76 1174 133 126 71 112 2541 1883 75 100 429 347 744 70 406 55 65 83 152 164 126 1008 326 101 453 80 86 201 462 336 91 221 65 394 2358 2490 111 186 55 93 90 55 82 76 103 71 196 2392 108 98 85 194 91 188 89 1558 85 234 146 1761 1070 270 80 2570 165 88 2723 1888.2500000000 91 2723 5 5 1888.0000000000 1888.3500000000 0.3500000000 311 7276 2.0000000000 1 1 1888.2500000000 342.2000000000 5 100 342.2000000000 False False 387 344 288 199 493 2724 1893.5200000000 91 2724 30 27 1893.1000000000 1894.2700000000 1.1700000000 313 3298 11.0000000000 1 1 1893.5200000000 139.3703703703 27 83 139.3703703703 False False 308 118 111 129 157 90 122 110 74 160 175 82 97 95 606 136 458 69 57 75 61 107 70 77 81 67 71 2725 1897.2900000000 91 2725 23 20 1896.3500000000 1898.1900000000 1.8400000000 314 3349 1.0000000000 2 2 1897.2900000000 100.0000000000 20 100 205.8000000000 False False 174 80 173 121 68 141 89 475 438 449 338 233 246 250 65 148 90 171 204 163 2726 1900.1200000000 91 2726 95 94 1899.6000000000 1900.5600000000 0.9600000000 314 7274 1.0000000000 1 1 1900.1200000000 253.4893617021 94 100 253.4893617021 False False 242 283 195 223 175 392 393 418 405 230 221 459 211 397 218 301 397 288 335 302 352 196 344 318 202 179 198 328 221 159 344 143 165 143 130 293 75 189 253 200 132 379 85 272 221 388 214 173 260 174 229 125 265 349 282 351 290 234 227 155 259 358 229 316 167 310 302 165 210 345 289 252 182 239 191 204 273 317 175 248 203 139 348 288 370 231 343 130 100 177 212 422 293 219 2727 1905.7800000000 91 2727 30 26 1904.9300000000 1907.0700000000 2.1400000000 315 7273 1.0000000000 1 1 1905.7800000000 87.3076923076 26 67 87.3076923076 False False 125 60 92 87 59 75 73 80 104 59 107 89 67 75 82 173 85 61 79 103 69 64 81 158 70 93 2728 1911.3600000000 91 2728 9 8 1910.7300000000 1911.8000000000 1.0700000000 315 3383 1.0000000000 2 2 1911.3800000000 101.7595769987 8 100 131.5000000000 False False 255 86 132 76 87 190 132 94 2729 1914.6000000000 91 2729 9 7 1913.5600000000 1915.1900000000 1.6300000000 316 7272 0.6666666666 2 3 1914.4400000000 100.0000000000 7 67 81.8571428571 False False 76 90 69 84 92 89 73 2730 1917.3800000000 91 2730 10 10 1916.8600000000 1918.2900000000 1.4300000000 316 2689 1.0000000000 1 3 1918.2900000000 122.7018369033 10 100 170.1000000000 False False 418 140 76 270 133 77 104 165 59 259 2731 1920.8300000000 91 2731 40 37 1919.6800000000 1922.1000000000 2.4200000000 316 2687 2.6666666666 1 3 1920.8300000000 257.1484604105 37 100 115.0000000000 False False 205 118 85 60 75 62 59 116 93 77 77 103 74 68 95 144 116 121 77 135 106 493 57 150 535 81 86 58 86 74 96 92 73 101 74 68 65 2732 1927.7300000000 91 2732 11 10 1927.2700000000 1928.1800000000 0.9100000000 322 2784 2.7500000000 2 4 1927.8000000000 164.1957553673 10 67 136.3000000000 False False 121 162 92 75 82 90 297 77 294 73 2733 1932.6800000000 91 2733 74 68 1931.9000000000 1933.9700000000 2.0700000000 323 2969 0.2000000000 5 20 1932.6400000000 366.5407422869 68 100 143.8088235294 False False 178 126 111 93 337 130 179 168 85 128 181 145 143 153 73 128 188 135 64 123 128 148 202 172 89 79 117 60 151 286 186 90 173 137 282 134 156 215 65 145 94 163 237 253 153 227 76 108 120 118 207 97 134 193 153 115 63 137 63 95 74 77 211 208 105 229 130 56 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 2734 1940.1400000000 91 2734 85 85 1939.2800000000 1940.8700000000 1.5900000000 326 2818 0.8405797101 37 69 1940.1600000000 486.1218006748 85 100 2436.5647058823 False False 719 615 663 4514 1838 1401 2469 3612 945 80 4591 4130 2154 1276 2289 318 903 5039 5435 1464 1135 1134 3988 3360 5908 78 6618 894 1050 659 786 7123 159 1282 5972 555 3801 598 10480 655 5055 603 6315 7524 4932 1285 4409 2344 2999 7242 4297 4696 802 3063 182 2958 1053 5302 349 256 528 650 1315 2912 1263 2480 656 648 1874 705 838 84 1704 973 2248 1713 884 1208 3551 949 4245 744 5297 3148 135 2735 1945.4400000000 91 2735 88 78 1944.1700000000 1947.0300000000 2.8600000000 327 3005 1.2000000000 1 5 1944.6100000000 1461.0143389157 78 100 350.9230769230 False False 111 278 503 236 313 626 70 67 642 2269 211 253 216 344 213 242 197 180 304 124 97 112 1940 393 147 476 1553 141 116 66 331 105 106 124 67 271 113 127 156 112 105 198 111 336 247 76 233 98 241 205 226 144 146 694 114 349 382 321 868 273 166 176 238 117 165 1805 115 3493 247 117 184 102 84 324 98 85 270 267 2736 1950.1900000000 91 2736 5 5 1949.9900000000 1950.5900000000 0.6000000000 328 7271 1.0000000000 1 1 1950.1900000000 89.0000000000 5 17 89.0000000000 False False 122 59 78 127 59 2737 1959.7900000000 91 2737 14 11 1958.4200000000 1960.4400000000 2.0200000000 332 5916 1.0000000000 1 2 1959.7400000000 123.0733475553 11 80 95.0909090909 False False 156 103 112 77 74 58 126 86 78 90 86 2738 1969.5200000000 91 2738 57 51 1968.0900000000 1970.0700000000 1.9800000000 334 7269 1.0000000000 1 1 1969.5200000000 118.5098039215 51 100 118.5098039215 False False 64 78 171 121 180 100 237 116 168 115 112 161 97 173 161 72 70 149 145 108 190 85 56 81 124 54 86 61 143 80 129 101 172 136 104 59 133 224 189 90 89 134 73 80 181 71 105 118 97 105 96 2739 1978.3000000000 91 2739 8 6 1977.1800000000 1979.2100000000 2.0300000000 336 7270 1.0000000000 1 1 1978.3000000000 64.3333333333 6 33 64.3333333333 False False 57 57 76 71 57 68 2740 1984.0400000000 91 2740 5 5 1984.0000000000 1984.2500000000 0.2500000000 338 3744 65.5000000000 1 2 1984.1400000000 117.9267721207 5 100 444.8000000000 False False 580 449 250 320 625 2741 1987.4300000000 91 2741 45 41 1986.4900000000 1987.9500000000 1.4600000000 338 3745 0.2000000000 8 25 1987.3800000000 275.1758626588 41 100 133.3414634146 False False 100 81 129 162 158 109 93 66 104 283 142 157 145 118 60 136 133 146 165 92 123 261 120 119 103 98 165 207 291 90 95 98 88 88 154 56 75 135 147 237 138 2742 1997.5200000000 91 2742 77 61 1996.5800000000 1998.9100000000 2.3300000000 341 7267 1.0000000000 1 1 1997.5200000000 118.9180327868 61 100 118.9180327868 False False 93 71 131 93 106 69 144 132 249 94 265 120 73 107 174 121 172 137 132 92 154 121 153 139 100 104 75 110 70 192 59 105 125 68 59 108 83 154 147 76 96 76 72 126 146 211 92 89 125 73 62 95 70 239 76 293 131 104 66 136 99 2743 2008.1400000000 91 2743 58 45 2006.6800000000 2009.1500000000 2.4700000000 345 7268 1.0000000000 1 1 2008.1400000000 81.6666666666 45 67 81.6666666666 False False 65 99 74 91 62 67 76 96 72 77 62 88 99 85 104 80 81 50 67 90 90 56 85 86 73 65 163 84 93 90 52 174 80 75 90 76 61 105 79 60 71 78 60 82 62 2744 2013.5600000000 91 2744 10 6 2012.2900000000 2014.8300000000 2.5400000000 347 7266 1.0000000000 1 1 2013.5600000000 117.6666666666 6 100 117.6666666666 False False 198 98 87 56 77 190 2745 2045.7800000000 91 2745 84 68 2044.4000000000 2046.8600000000 2.4600000000 359 3421 0.7500000000 2 4 2045.8400000000 105.1059617498 68 100 100.0294117647 False False 102 84 73 182 90 133 100 204 73 126 118 84 92 103 56 109 127 87 120 66 87 68 128 84 121 81 132 70 79 77 147 142 86 114 136 59 83 70 105 140 93 91 83 68 80 81 77 94 78 89 116 118 70 99 117 78 91 116 61 109 190 143 66 113 71 81 127 64 2746 2079.0900000000 91 2746 90 88 2078.2700000000 2080.7200000000 2.4500000000 374 3442 30.0000000000 1 1 2079.0900000000 990.4204545454 88 100 990.4204545454 False False 458 392 2258 528 3185 4186 540 871 4326 1675 652 766 493 395 3586 185 547 714 794 663 633 270 785 618 680 1591 837 382 223 1542 1638 561 1037 79 543 969 311 629 311 1511 423 638 164 739 1141 564 305 642 4334 376 955 760 917 453 529 159 469 526 688 177 2193 397 406 249 4250 622 4087 3285 326 519 442 248 71 574 590 478 770 1835 849 207 432 729 281 485 177 1045 4172 115 2747 2091.7000000000 91 2747 40 30 2090.4400000000 2092.7300000000 2.2900000000 378 3582 0.6000000000 4 5 2091.6000000000 105.9156418595 30 100 83.0666666666 False False 73 61 61 64 65 76 85 51 85 102 53 66 105 91 115 142 101 71 68 122 92 57 92 68 65 71 89 106 71 124 2748 2098.7600000000 91 2748 16 15 2098.2100000000 2099.4700000000 1.2600000000 380 3643 32.0000000000 1 1 2098.7600000000 299.1333333333 15 100 299.1333333333 False False 114 766 63 60 62 63 653 551 55 63 60 61 604 52 1260 2749 2136.2800000000 91 2749 46 42 2134.7500000000 2136.8500000000 2.1000000000 394 4415 8.5000000000 1 2 2136.3500000000 100.0000000000 42 100 131.6904761904 False False 68 77 133 67 301 164 122 160 85 111 70 67 173 214 115 69 177 165 116 136 86 239 125 121 167 91 112 107 66 140 101 77 99 122 164 112 75 241 401 80 76 139 2750 2142.3200000000 91 2750 72 72 2141.4100000000 2144.5800000000 3.1700000000 395 4300 0.9328859060 74 149 2142.3100000000 2683.6604307656 72 100 2357.8888888888 False False 535 3465 591 5616 478 1232 2667 1828 975 6417 890 504 963 4488 6042 1836 840 4672 286 1543 1815 6906 1688 3258 513 882 6355 5623 5434 373 917 3338 7225 4418 5706 174 5956 1871 1024 315 2525 774 4480 1630 1547 2004 4487 1886 4319 4757 5605 597 398 4237 1234 877 877 1326 3763 574 144 294 1263 682 236 3539 1192 367 859 142 1990 1504 2751 2171.6000000000 91 2751 9 7 2170.6300000000 2172.4200000000 1.7900000000 401 4245 1.0000000000 2 2 2171.5200000000 100.0000000000 7 67 103.7142857142 False False 59 69 78 135 81 70 234 2752 2200.1400000000 91 2752 100 94 2199.2900000000 2200.6200000000 1.3300000000 411 5545 25.0000000000 1 1 2200.1400000000 255.5744680851 94 100 255.5744680851 False False 248 289 117 178 145 437 319 350 403 303 162 450 344 378 192 305 383 288 445 442 342 203 328 284 262 207 245 319 180 110 361 166 170 261 104 275 220 177 245 184 441 413 184 256 227 392 175 115 247 277 197 99 204 321 341 442 329 226 184 111 171 306 224 233 141 296 264 91 149 342 415 270 134 234 224 179 236 290 104 216 172 263 285 388 355 202 271 211 180 162 128 475 277 134 2753 2244.7700000000 91 2753 88 86 2242.2300000000 2245.6700000000 3.4400000000 427 3953 0.8695652173 26 92 2244.8500000000 5010.3959920349 86 100 1111.0348837209 False False 693 980 897 3887 602 1215 103 1618 2008 238 875 3203 942 555 1068 151 2156 3415 1297 930 2640 370 1740 1078 2018 116 123 1100 1780 59 472 66 552 1692 2909 1394 502 795 779 2667 985 1455 264 1658 1328 825 82 327 1463 658 3024 1406 1150 1246 1225 726 159 3021 2723 4105 149 413 320 867 79 1056 956 711 1322 888 958 410 337 505 149 1070 737 99 1877 986 525 708 205 1356 1259 92 2754 2290.1100000000 91 2754 127 65 2284.7600000000 2293.3100000000 8.5500000000 438 4067 0.9178082191 81 146 2286.2100000000 654.9904111585 65 100 2646.1076923076 False False 2935 1871 2693 2615 475 4075 3669 4528 2245 1966 3329 4827 3995 2232 1197 3150 2475 5146 103 5290 1508 90 575 4621 2833 3624 1890 2024 1896 5361 2547 3924 785 4294 5333 4274 1307 1883 2288 4847 5029 4951 2590 988 2193 2213 3107 488 2325 4066 2098 1308 699 1296 1175 67 3677 255 1374 1766 4871 1870 3679 640 4552 2755 2301.7600000000 91 2755 14 14 2301.2800000000 2302.0900000000 0.8100000000 440 4656 8.0000000000 1 4 2301.7000000000 211.3554949386 14 100 206.9285714285 False False 89 198 348 160 68 88 84 345 448 146 176 222 74 451 2756 2304.5600000000 91 2756 5 5 2304.0900000000 2304.7200000000 0.6300000000 441 7320 1.0000000000 1 1 2304.5600000000 168.2000000000 5 100 168.2000000000 False False 134 132 95 138 342 2757 2341.6600000000 91 2757 6 5 2340.6300000000 2341.7800000000 1.1500000000 457 4646 3.0000000000 1 1 2341.6600000000 102.0000000000 5 100 102.0000000000 False False 109 116 54 62 169 2758 2353.5600000000 91 2758 5 5 2353.0900000000 2354.3000000000 1.2100000000 462 7322 1.0000000000 1 1 2353.5600000000 77.2000000000 5 100 77.2000000000 False False 61 56 59 90 120 2759 2359.6900000000 91 2759 32 25 2358.6200000000 2360.9300000000 2.3100000000 463 7321 1.0000000000 1 1 2359.6900000000 76.4800000000 25 100 76.4800000000 False False 83 63 80 53 90 74 102 68 87 97 55 71 113 75 69 56 80 89 106 59 59 64 60 76 83 2760 2387.8800000000 91 2760 84 83 2386.8200000000 2388.6300000000 1.8100000000 473 7318 1.0000000000 1 2 2387.8900000000 131.9908727760 83 100 913.3373493975 False False 1030 266 638 915 490 1968 1193 1554 1015 1445 1518 233 1241 875 297 957 1234 381 1188 1250 1033 1126 1098 1010 1589 825 352 495 869 751 104 1642 531 780 625 301 1541 457 594 563 831 2451 2106 1331 1640 455 846 1973 319 533 394 857 292 868 1212 1063 202 626 910 555 1048 548 1427 471 1227 367 2290 1077 775 110 1008 1240 485 1636 1120 1262 316 650 1338 657 569 479 269 2761 2409.0000000000 91 2761 5 5 2408.9000000000 2409.2700000000 0.3700000000 481 7317 1.0000000000 1 1 2409.0000000000 295.8000000000 5 100 295.8000000000 False False 435 355 219 140 330 2762 2515.1600000000 91 2762 16 12 2514.4400000000 2515.9400000000 1.5000000000 510 4608 0.2187500000 28 32 2515.3500000000 156.5951304951 12 67 110.2500000000 False False 188 174 69 110 112 82 68 145 149 65 103 58 2763 2569.6200000000 91 2763 8 7 2568.4800000000 2569.9500000000 1.4700000000 524 6180 0.3636363636 8 11 2569.4600000000 117.3728647096 7 50 95.5714285714 False False 97 97 61 72 178 87 77 2764 2621.5400000000 91 2764 102 88 2619.3900000000 2625.0200000000 5.6300000000 531 5008 22.0000000000 2 2 2621.5400000000 100.0000000000 88 100 2218.6704545454 False False 2310 2072 1195 2011 2237 3157 3122 3050 2781 477 3360 1612 2899 2415 3113 1446 1562 2925 3342 3015 2365 1228 3229 3389 3437 302 2810 1326 2386 1803 198 1054 3580 638 2414 3507 1370 2998 1282 2600 2300 3245 812 2989 2817 3329 1464 3110 2681 2387 2953 3494 3426 2174 2629 792 3343 2181 1817 1087 1021 1132 1752 2955 3475 3022 3045 2522 1372 1792 1458 1118 409 1735 289 2612 3522 609 2684 2412 1873 3223 1262 3163 654 3277 2989 819 2765 2700.9200000000 91 2765 10 7 2698.8200000000 2701.7700000000 2.9500000000 556 7319 1.0000000000 1 1 2700.9200000000 80.0000000000 7 50 80.0000000000 False False 71 91 67 72 101 74 84 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 2766 2716.5900000000 91 2766 5 5 2716.5000000000 2717.1000000000 0.6000000000 561 4902 0.8550724637 104 138 2716.5000000000 299.8176733865 5 100 303.2000000000 False False 269 206 246 140 655 2767 2722.0400000000 91 2767 7 7 2721.7400000000 2722.5700000000 0.8300000000 562 4828 0.5172413793 70 87 2722.0400000000 249.0564167838 7 100 192.4285714285 False False 258 180 135 69 73 178 454 2768 2788.1100000000 91 2768 9 9 2786.8100000000 2788.8200000000 2.0100000000 576 7312 1.0000000000 1 1 2788.1100000000 73.2222222222 9 40 73.2222222222 False False 89 73 78 60 64 65 94 72 64 2769 2800.1700000000 91 2769 100 85 2798.5200000000 2801.6000000000 3.0800000000 578 7313 0.5000000000 3 4 2800.0000000000 100.0000000000 85 100 116.7529411764 False False 109 139 81 195 192 146 159 147 153 199 151 94 156 140 94 143 178 164 78 158 120 102 86 95 120 57 189 59 59 82 136 75 70 67 83 222 201 105 113 130 175 53 61 68 78 68 53 127 166 122 193 127 107 113 68 88 166 103 125 103 97 109 134 179 122 96 93 62 96 97 71 88 129 150 139 204 91 78 69 81 64 75 200 101 88 2770 2852.3100000000 91 2770 11 9 2851.4500000000 2853.7600000000 2.3100000000 589 6149 0.3333333333 10 12 2852.3000000000 136.9304910017 9 83 86.1111111111 False False 70 85 84 59 147 117 84 66 63 2771 2866.1000000000 91 2771 6 5 2865.7700000000 2866.6100000000 0.8400000000 593 5214 37.0000000000 1 1 2866.1000000000 115.4000000000 5 100 115.4000000000 False False 108 64 68 85 252 2772 2888.7700000000 91 2772 5 5 2888.6800000000 2889.1200000000 0.4400000000 598 7314 1.0000000000 1 1 2888.7700000000 65.2000000000 5 50 65.2000000000 False False 71 79 53 70 53 2773 2993.3900000000 91 2773 11 10 2991.6500000000 2993.8500000000 2.2000000000 618 7315 1.0000000000 1 1 2993.3900000000 78.6000000000 10 40 78.6000000000 False False 115 100 63 80 67 75 77 70 64 75 2774 3093.7000000000 91 2774 6 5 3092.5800000000 3094.1900000000 1.6100000000 641 7316 1.0000000000 1 1 3093.7000000000 72.0000000000 5 33 72.0000000000 False False 105 72 74 53 56 2775 3095.7700000000 91 2775 5 5 3095.0300000000 3096.1400000000 1.1100000000 641 5118 0.6363636363 27 55 3095.7300000000 272.1152389379 5 100 310.8000000000 False False 368 147 221 157 661 2776 3177.8400000000 91 2776 16 16 3176.7200000000 3178.7800000000 2.0600000000 660 7308 1.0000000000 1 3 3177.8400000000 358.1889141407 16 83 324.4375000000 False False 950 121 292 234 534 578 229 161 244 245 182 242 109 118 634 318 2777 3200.0000000000 91 2777 35 31 3199.3100000000 3201.4800000000 2.1700000000 663 5645 0.6666666666 2 3 3200.0000000000 166.3088189270 31 67 93.3225806451 False False 87 153 66 65 122 126 80 107 88 56 96 68 90 65 101 64 116 141 117 65 66 71 73 141 58 151 79 139 61 119 62 2778 3345.5700000000 91 2778 6 6 3344.5900000000 3346.3600000000 1.7700000000 697 5145 8.0000000000 1 1 3345.5700000000 98.5000000000 6 60 98.5000000000 False False 134 60 53 82 60 202 2779 3600.2200000000 91 2779 26 20 3598.8400000000 3600.9700000000 2.1300000000 769 5663 0.1351351351 24 37 3600.0000000000 178.4637320663 20 50 91.9000000000 False False 94 172 71 58 69 66 97 75 120 71 84 151 74 154 50 124 87 61 84 76 2780 985.3200000000 92 2780 32 28 981.9500000000 988.1800000000 6.2300000000 1 7310 1.0000000000 1 1 985.3200000000 85.9285714285 28 80 85.9285714285 False False 54 111 77 174 70 73 86 96 80 59 77 62 66 73 91 61 102 62 89 68 86 74 66 67 70 226 67 119 2781 1014.0100000000 92 2781 15 13 1012.7800000000 1014.9600000000 2.1800000000 10 7311 1.0000000000 1 1 1014.0100000000 64.3846153846 13 50 64.3846153846 False False 74 73 62 67 56 65 66 64 65 57 64 68 56 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 2782 1031.4400000000 92 2782 94 94 1031.0700000000 1031.8400000000 0.7700000000 15 5 0.9473684210 14 19 1031.4200000000 182.7766599956 94 100 540.3404255319 False False 574 517 729 409 543 885 771 804 872 418 359 599 521 685 415 627 630 474 617 831 706 438 503 630 641 250 323 749 638 439 496 181 444 667 431 810 797 489 480 530 1037 658 630 370 493 408 249 217 412 701 482 240 303 881 774 580 543 562 480 180 470 822 648 571 371 415 700 179 584 631 856 459 225 643 486 585 396 376 412 439 249 679 732 314 699 383 634 779 613 264 313 792 544 407 2783 1060.7800000000 92 2783 5 5 1060.5100000000 1060.9900000000 0.4800000000 21 27 0.6956521739 40 46 1060.6400000000 152.3333972884 5 100 538.6000000000 False False 500 477 545 379 792 2784 1090.2100000000 92 2784 27 24 1088.8700000000 1091.7400000000 2.8700000000 27 7304 1.0000000000 1 1 1090.2100000000 71.9166666666 24 67 71.9166666666 False False 54 72 75 97 87 73 71 66 55 74 51 77 72 72 74 76 76 58 51 65 61 139 70 60 2785 1131.1600000000 92 2785 14 12 1130.6800000000 1131.7900000000 1.1100000000 36 7303 1.0000000000 1 1 1131.1600000000 92.6666666666 12 60 92.6666666666 False False 62 64 337 87 74 51 56 61 59 118 65 78 2786 1140.9400000000 92 2786 5 5 1140.1700000000 1141.4300000000 1.2600000000 38 106 1.0000000000 8 43 1140.7500000000 1031.3509722316 5 100 4282.6000000000 False False 5084 3575 4310 1114 7330 2787 1145.2600000000 92 2787 32 27 1143.1700000000 1147.5600000000 4.3900000000 40 7302 1.0000000000 1 1 1145.2600000000 74.9259259259 27 67 74.9259259259 False False 78 60 77 91 60 58 62 82 83 69 99 69 58 68 67 84 61 75 84 87 91 55 85 67 57 78 118 2788 1177.7700000000 92 2788 23 20 1176.8800000000 1179.4900000000 2.6100000000 49 7307 1.0000000000 1 1 1177.7700000000 164.9000000000 20 100 164.9000000000 False False 193 91 166 208 87 153 167 181 163 174 215 221 203 174 208 144 75 137 270 68 2789 1197.4700000000 92 2789 92 87 1196.4200000000 1198.7300000000 2.3100000000 53 7306 1.0000000000 1 1 1197.4700000000 199.8965517241 87 100 199.8965517241 False False 261 389 266 64 76 385 101 392 401 70 144 118 311 126 330 193 67 133 220 247 274 175 321 179 126 155 168 64 414 90 221 219 312 139 427 302 135 266 111 167 148 113 170 62 228 293 94 95 142 129 126 446 212 227 91 115 256 149 238 158 230 239 97 120 312 119 316 260 419 249 210 152 375 79 331 67 68 364 64 241 93 172 129 222 71 100 241 2790 1236.7800000000 92 2790 104 83 1235.9300000000 1237.8700000000 1.9400000000 67 7305 1.0000000000 1 1 1236.7800000000 96.4096385542 83 100 96.4096385542 False False 80 123 72 131 109 101 123 122 112 113 121 95 126 72 93 106 208 87 81 101 138 129 104 82 135 71 118 77 67 85 60 84 126 68 129 91 141 74 94 74 120 81 120 76 66 53 88 102 107 117 94 59 74 97 131 91 94 112 66 93 111 115 73 74 88 53 94 80 97 74 64 100 102 116 96 109 79 77 79 75 107 92 83 2791 1253.5800000000 92 2791 75 67 1252.8900000000 1254.5900000000 1.7000000000 71 214 3.0000000000 1 1 1253.5800000000 168.2985074626 67 100 168.2985074626 False False 84 193 148 87 158 149 64 293 329 166 107 167 232 311 111 121 54 173 230 237 56 458 109 183 84 138 69 135 73 317 65 248 188 466 335 87 139 191 256 404 248 283 72 150 187 96 228 63 69 101 214 120 94 67 60 60 95 158 87 117 108 200 62 312 316 242 52 2792 1259.4800000000 92 2792 13 11 1258.4600000000 1260.1200000000 1.6600000000 72 6000 1.3333333333 1 3 1259.4800000000 100.0000000000 11 100 87.0000000000 False False 55 121 84 133 53 73 66 59 91 86 136 2793 1263.2100000000 92 2793 83 74 1262.2100000000 1263.8500000000 1.6400000000 73 5357 0.8000000000 4 5 1263.1300000000 111.4913569208 74 100 142.1756756756 False False 222 83 101 74 165 74 90 112 263 71 120 178 99 69 61 129 379 110 124 130 329 133 71 328 75 60 204 153 89 136 158 130 85 202 123 106 111 128 279 388 162 100 91 79 307 187 191 88 170 81 119 79 71 68 61 82 338 77 111 65 114 129 95 132 258 58 222 121 121 209 280 67 178 68 2794 1296.4000000000 92 2794 31 24 1295.5400000000 1298.0800000000 2.5400000000 85 316 1.3333333333 1 3 1296.3600000000 152.4569854715 24 100 103.2083333333 False False 147 79 66 145 108 96 55 95 126 125 93 191 90 122 116 68 141 104 66 106 76 122 65 75 2795 1323.7500000000 92 2795 18 18 1323.3800000000 1324.8200000000 1.4400000000 97 7299 1.0000000000 1 1 1323.7500000000 71.2777777777 18 67 71.2777777777 False False 72 82 71 62 61 58 67 57 64 120 72 79 62 63 60 84 60 89 2796 1335.5900000000 92 2796 5 5 1335.4900000000 1335.8500000000 0.3600000000 103 404 0.8923076923 61 65 1335.6200000000 109.9480738177 5 100 308.4000000000 False False 439 301 283 188 331 2797 1349.7400000000 92 2797 6 6 1349.2700000000 1349.8000000000 0.5300000000 111 7301 1.0000000000 1 1 1349.7400000000 61.1666666666 6 33 61.1666666666 False False 62 60 52 51 86 56 2798 1373.2600000000 92 2798 60 48 1372.2600000000 1374.1400000000 1.8800000000 118 7300 1.0000000000 1 1 1373.2600000000 88.8125000000 48 100 88.8125000000 False False 85 84 108 100 99 90 83 63 89 78 69 122 71 60 79 92 106 78 90 61 53 161 113 77 63 162 90 81 78 122 117 91 87 73 70 79 72 90 134 69 58 70 62 107 92 113 104 68 2799 1391.0100000000 92 2799 15 14 1390.5600000000 1391.3800000000 0.8200000000 125 479 3.0000000000 2 2 1391.1100000000 100.0000000000 14 100 82.0000000000 False False 91 92 107 81 54 112 61 76 62 78 113 65 76 80 2800 1411.7500000000 92 2800 25 20 1411.0100000000 1412.1900000000 1.1800000000 132 7296 1.0000000000 1 1 1411.7500000000 74.0500000000 20 100 74.0500000000 False False 92 61 71 51 99 64 62 74 114 69 56 67 68 93 60 73 84 68 52 103 2801 1421.9100000000 92 2801 9 8 1421.5500000000 1422.8700000000 1.3200000000 136 513 0.4000000000 5 5 1421.9100000000 100.0000000000 8 33 65.7500000000 False False 73 63 50 63 61 75 77 64 2802 1463.0000000000 92 2802 50 46 1462.0100000000 1464.2900000000 2.2800000000 150 7294 1.0000000000 1 1 1463.0000000000 200.6086956521 46 100 200.6086956521 False False 91 658 239 201 604 65 676 96 141 379 164 181 115 89 374 82 102 196 178 157 183 251 73 161 191 86 79 214 143 89 137 167 113 197 56 324 86 288 257 464 61 67 68 111 66 508 2803 1477.4600000000 92 2803 89 83 1476.5700000000 1478.4300000000 1.8600000000 156 7295 1.0000000000 1 1 1477.4600000000 269.7831325301 83 100 269.7831325301 False False 530 387 281 154 87 494 363 405 128 233 107 73 697 74 311 287 117 152 628 302 460 222 241 146 70 229 286 257 84 394 166 260 395 269 451 409 236 98 244 90 319 169 216 133 550 253 87 91 304 204 177 419 199 172 138 344 163 214 212 327 288 79 752 116 384 283 441 329 423 133 428 85 503 66 191 510 497 131 429 196 274 124 222 2804 1500.1000000000 92 2804 13 11 1499.8300000000 1500.4300000000 0.6000000000 162 7298 1.0000000000 1 1 1500.1000000000 67.0000000000 11 50 67.0000000000 False False 72 56 62 61 72 56 64 87 63 79 65 2805 1508.5700000000 92 2805 7 6 1508.3800000000 1509.2400000000 0.8600000000 165 628 0.7500000000 7 12 1508.6500000000 243.6451924356 6 100 249.0000000000 False False 352 257 289 51 124 421 2806 1514.0800000000 92 2806 6 5 1513.6300000000 1515.0500000000 1.4200000000 166 7297 1.0000000000 1 1 1514.0800000000 106.8000000000 5 100 106.8000000000 False False 172 140 72 80 70 2807 1528.5400000000 92 2807 72 54 1527.6300000000 1529.4500000000 1.8200000000 171 870 1.0000000000 2 2 1528.6000000000 100.0000000000 54 100 101.7777777777 False False 90 78 84 62 100 209 85 95 83 60 101 73 106 68 90 130 156 85 139 118 80 111 86 94 80 91 94 242 116 55 70 109 169 124 68 89 155 93 109 99 79 161 76 96 141 66 68 64 82 99 118 119 86 95 2808 1558.8000000000 92 2808 12 9 1557.1700000000 1560.4400000000 3.2700000000 186 7287 2.0000000000 1 1 1558.8000000000 215.4444444444 9 100 215.4444444444 False False 437 50 55 220 190 121 90 274 502 2809 1568.1400000000 92 2809 38 33 1567.1100000000 1568.5300000000 1.4200000000 189 847 3.0000000000 1 1 1568.1400000000 109.7272727272 33 100 109.7272727272 False False 132 107 95 127 169 75 173 81 111 67 130 103 160 81 73 152 88 70 89 84 61 238 63 84 114 167 98 92 67 129 95 94 152 2810 1571.9100000000 92 2810 51 38 1570.4500000000 1573.3100000000 2.8600000000 191 1065 6.0000000000 1 1 1571.9100000000 154.3684210526 38 100 154.3684210526 False False 105 96 115 112 65 148 755 64 124 79 150 87 61 54 359 67 78 436 62 70 51 106 83 61 84 119 109 68 204 86 81 340 169 783 111 90 113 121 2811 1601.5500000000 92 2811 32 27 1599.9100000000 1602.7100000000 2.8000000000 206 933 0.2500000000 20 24 1601.6000000000 364.8410823912 27 100 178.2962962962 False False 68 77 248 230 83 298 114 203 276 94 124 79 55 390 74 147 410 247 58 338 162 374 111 138 54 192 170 2812 1612.6800000000 92 2812 15 13 1611.8000000000 1613.9800000000 2.1800000000 210 7293 1.0000000000 1 1 1612.6800000000 77.3076923076 13 100 77.3076923076 False False 73 79 104 89 63 64 67 80 85 84 60 63 94 2813 1615.9300000000 92 2813 5 5 1615.6900000000 1616.3300000000 0.6400000000 212 7282 0.4444444444 6 9 1615.9300000000 180.9805348609 5 100 279.8000000000 False False 416 304 213 107 359 2814 1629.5000000000 92 2814 35 35 1628.7200000000 1630.0900000000 1.3700000000 220 1271 4.0000000000 1 1 1629.5000000000 396.7428571428 35 100 396.7428571428 False False 463 138 81 179 519 729 277 88 854 543 303 775 56 121 268 125 1072 620 105 879 577 699 70 101 62 942 121 772 108 469 336 248 179 902 105 2815 1632.4300000000 92 2815 74 69 1631.8200000000 1633.3600000000 1.5400000000 221 7288 0.2857142857 3 7 1632.5600000000 151.6109815154 69 100 262.0579710144 False False 69 121 155 296 332 65 177 316 216 438 269 80 138 228 378 379 292 297 108 119 647 435 318 275 72 531 199 66 490 239 339 124 349 412 406 465 197 108 178 305 281 84 91 178 121 414 183 427 136 219 67 339 354 234 266 402 558 206 488 345 410 275 174 66 320 124 158 68 466 2816 1645.3400000000 92 2816 16 16 1645.0200000000 1645.9500000000 0.9300000000 228 1382 6.0000000000 1 1 1645.3400000000 91.5625000000 16 100 91.5625000000 False False 56 97 145 54 68 100 67 72 55 73 152 159 154 76 58 79 2817 1663.8200000000 92 2817 6 5 1663.4700000000 1664.0600000000 0.5900000000 236 1238 5.0000000000 1 1 1663.8200000000 136.4000000000 5 100 136.4000000000 False False 204 100 80 143 155 2818 1667.3000000000 92 2818 38 34 1665.8600000000 1669.3300000000 3.4700000000 236 1182 6.0000000000 2 2 1667.3000000000 100.0000000000 34 100 345.9411764705 False False 77 70 79 716 876 67 77 383 69 94 110 572 945 211 441 109 71 482 381 371 1089 993 61 784 288 805 75 123 75 82 87 263 517 319 2819 1710.1300000000 92 2819 13 11 1709.7800000000 1710.8700000000 1.0900000000 251 7426 1.0000000000 1 1 1710.1300000000 63.0909090909 11 33 63.0909090909 False False 53 66 65 51 64 70 73 51 73 56 72 2820 1722.6600000000 92 2820 6 5 1722.0200000000 1722.8700000000 0.8500000000 256 1410 1.6000000000 2 5 1722.6600000000 1175.3191090695 5 100 167.6000000000 False False 235 133 124 100 246 2821 1748.0900000000 92 2821 7 7 1747.4900000000 1748.4300000000 0.9400000000 265 7425 1.0000000000 1 1 1748.0900000000 67.0000000000 7 50 67.0000000000 False False 55 63 64 92 83 56 56 2822 1776.4100000000 92 2822 6 5 1776.2800000000 1776.9300000000 0.6500000000 276 1647 7.0000000000 1 1 1776.4100000000 197.4000000000 5 100 197.4000000000 False False 300 152 102 150 283 2823 1790.9200000000 92 2823 53 43 1790.2400000000 1792.6000000000 2.3600000000 280 2219 14.6666666666 1 3 1791.1000000000 335.9552263502 43 100 518.5348837209 False False 83 135 170 228 183 4639 68 62 67 120 73 69 93 2918 101 55 98 2964 70 112 71 82 107 54 112 116 67 69 82 175 101 154 126 240 98 56 68 2780 5048 82 77 160 64 2824 1804.7400000000 92 2824 90 86 1802.9400000000 1806.7300000000 3.7900000000 284 2141 3.0000000000 1 1 1804.7400000000 479.4651162790 86 100 479.4651162790 False False 777 972 368 1028 198 601 107 313 527 141 182 697 123 503 157 583 1090 821 158 931 977 454 390 225 313 96 148 704 148 389 114 822 399 587 945 383 607 309 849 264 834 210 289 342 225 166 448 324 194 784 256 150 138 1119 308 421 894 980 790 475 217 363 811 96 178 1023 182 667 884 668 458 399 303 727 941 177 329 853 1140 130 687 161 304 94 188 507 2825 1813.5800000000 92 2825 84 83 1812.2300000000 1814.2400000000 2.0100000000 287 1865 2.8000000000 5 5 1813.5700000000 100.0000000000 83 100 866.8795180722 False False 737 507 520 1244 1539 856 1205 860 904 797 1349 836 772 1288 104 1186 1389 849 1262 1392 643 989 842 850 858 1129 1401 405 632 940 74 1375 1203 482 892 534 841 626 1054 385 916 878 852 717 853 1236 1361 890 840 820 704 1103 77 1555 1338 1011 109 244 314 626 1591 1287 1120 1452 606 545 783 514 572 631 785 1569 72 807 1299 1230 1044 773 903 423 853 821 76 2826 1816.7100000000 92 2826 33 32 1815.2500000000 1817.9300000000 2.6800000000 287 7427 1.0000000000 1 1 1816.7100000000 773.5000000000 32 100 773.5000000000 False False 839 1397 983 680 577 1043 105 1097 1139 736 655 663 721 880 224 598 545 701 710 605 993 1173 703 682 678 738 1410 459 980 1315 611 112 2827 1840.4200000000 92 2827 32 24 1839.6000000000 1841.7300000000 2.1300000000 296 2663 14.0000000000 1 1 1840.4200000000 115.7916666666 24 100 115.7916666666 False False 62 68 475 88 60 56 200 156 58 54 89 180 81 81 73 91 69 97 67 319 52 93 77 133 2828 1851.2200000000 92 2828 46 37 1848.0200000000 1851.8800000000 3.8600000000 301 2527 5.7500000000 2 4 1851.3200000000 311.0540036445 37 100 224.6756756756 False False 163 82 158 164 54 415 294 89 251 102 153 82 639 563 149 64 660 474 519 68 144 505 328 55 59 370 79 108 190 125 66 64 378 169 62 383 85 2829 1860.6200000000 92 2829 32 30 1859.6500000000 1861.6700000000 2.0200000000 304 2407 12.0000000000 1 2 1860.6400000000 276.7193908661 30 100 231.3000000000 False False 151 50 150 175 424 216 82 188 165 145 74 628 484 62 65 575 384 493 85 116 379 274 57 344 120 163 150 290 100 350 2830 1865.9200000000 92 2830 8 8 1865.5200000000 1867.0900000000 1.5700000000 305 2317 13.5000000000 5 6 1865.9000000000 141.9156184227 8 100 259.3750000000 False False 88 404 398 228 84 324 496 53 2831 1873.9000000000 92 2831 5 5 1873.7400000000 1874.2600000000 0.5200000000 308 3173 0.7380952380 35 42 1874.0400000000 169.2932020551 5 100 393.2000000000 False False 508 391 253 175 639 2832 1877.0100000000 92 2832 31 29 1876.7600000000 1877.7000000000 0.9400000000 308 3183 4.0000000000 2 3 1877.0100000000 330.5832322198 29 100 187.5172413793 False False 85 77 60 79 72 135 273 181 146 140 509 424 96 515 365 311 70 83 95 285 134 51 59 298 101 155 261 117 261 2833 1881.9000000000 92 2833 14 14 1881.4100000000 1882.3200000000 0.9100000000 311 3057 8.0000000000 1 3 1882.0000000000 104.4959903266 14 100 155.0714285714 False False 121 120 234 159 73 81 103 190 224 238 139 149 125 215 2834 1893.7100000000 92 2834 5 5 1893.3300000000 1893.8900000000 0.5600000000 313 7430 1.0000000000 1 1 1893.7100000000 58.6000000000 5 33 58.6000000000 False False 58 53 51 76 55 2835 1900.1200000000 92 2835 41 37 1899.5300000000 1900.9500000000 1.4200000000 314 7429 1.0000000000 1 1 1900.1200000000 78.4054054054 37 67 78.4054054054 False False 67 76 119 106 89 62 81 100 68 68 69 90 79 102 71 74 79 62 73 91 63 98 84 87 87 71 57 72 86 61 57 59 78 71 55 98 91 2836 1932.5900000000 92 2836 10 8 1932.0000000000 1933.3500000000 1.3500000000 323 7428 1.0000000000 1 1 1932.5900000000 72.2500000000 8 33 72.2500000000 False False 78 54 79 76 69 70 64 88 2837 1940.2200000000 92 2837 78 73 1938.9000000000 1940.7500000000 1.8500000000 326 2952 6.0000000000 1 1 1940.2200000000 233.9863013698 73 100 233.9863013698 False False 75 92 59 268 153 83 204 337 96 338 378 202 115 177 60 373 456 129 142 100 364 288 454 527 68 97 85 574 109 495 336 836 57 423 64 486 554 384 134 394 194 275 597 351 390 81 261 208 74 460 74 77 65 128 232 108 188 67 180 70 75 155 90 189 160 87 103 311 105 399 77 414 270 2838 1945.1600000000 92 2838 65 53 1943.9300000000 1947.7900000000 3.8600000000 327 3021 1.3333333333 2 6 1945.0900000000 595.4769800103 53 100 158.3773584905 False False 66 100 159 58 113 223 237 713 80 86 86 161 75 81 94 106 71 603 126 154 438 61 84 142 79 64 102 101 137 72 77 81 61 82 52 233 130 116 140 307 86 84 53 106 83 556 58 1034 93 58 68 81 83 2839 1997.3700000000 92 2839 28 26 1996.6100000000 1998.4500000000 1.8400000000 341 3893 2.0000000000 1 1 1997.3700000000 76.0384615384 26 100 76.0384615384 False False 76 70 73 97 72 107 95 78 57 67 56 105 67 86 89 84 95 67 80 72 51 67 72 79 61 54 2840 2079.1700000000 92 2840 89 84 2078.4700000000 2080.7200000000 2.2500000000 374 3561 3.0000000000 1 1 2079.1700000000 255.6785714285 84 100 255.6785714285 False False 174 126 419 186 596 760 194 253 650 422 200 227 174 140 671 75 201 241 293 206 219 106 269 206 202 407 291 123 85 319 451 208 289 208 315 104 212 117 350 170 205 81 264 374 190 117 182 692 141 231 253 287 104 183 74 149 177 208 88 375 113 142 97 732 197 641 594 156 142 100 205 176 169 240 437 279 82 145 252 95 162 74 302 711 2841 2098.3600000000 92 2841 5 5 2098.1400000000 2098.7000000000 0.5600000000 380 3645 0.6307692307 58 65 2098.4600000000 145.2987367229 5 100 184.6000000000 False False 201 176 120 139 287 2842 2142.3500000000 92 2842 70 67 2141.1800000000 2144.3400000000 3.1600000000 395 4396 17.0000000000 1 1 2142.3500000000 387.2985074626 67 100 387.2985074626 False False 95 563 100 805 80 228 431 292 159 868 184 85 193 686 880 315 156 682 259 281 971 242 437 126 160 883 823 775 63 195 553 958 670 855 896 297 173 72 406 158 625 274 287 323 681 309 629 659 813 106 83 674 205 166 187 204 567 128 78 214 149 584 214 60 143 294 238 2843 2200.1400000000 92 2843 32 29 2199.0500000000 2200.9100000000 1.8600000000 411 7432 1.0000000000 1 1 2200.1400000000 82.3448275862 29 67 82.3448275862 False False 125 90 63 113 77 59 65 141 115 91 59 55 77 85 93 94 56 61 73 77 98 72 68 68 87 64 91 75 96 2844 2244.7500000000 92 2844 75 69 2243.4400000000 2245.8700000000 2.4300000000 427 4045 5.0000000000 1 1 2244.7500000000 190.4492753623 69 100 190.4492753623 False False 118 137 125 462 103 196 250 260 126 414 147 87 178 75 247 459 209 105 363 103 246 147 274 146 203 96 234 365 227 85 125 146 355 132 181 230 128 109 71 170 123 389 201 163 203 148 111 424 348 562 75 65 130 138 141 132 163 160 155 65 83 160 128 254 156 92 129 201 208 2845 2286.1900000000 92 2845 62 61 2284.4700000000 2289.4700000000 5.0000000000 438 4123 10.6666666666 2 3 2286.1900000000 100.0000000000 61 100 517.4754098360 False False 521 381 504 531 756 624 732 417 387 596 812 697 430 277 610 476 942 937 305 138 811 539 647 382 467 411 927 484 744 186 824 733 734 291 394 453 833 694 820 471 210 448 430 576 115 388 767 397 309 176 263 267 675 71 303 349 909 350 633 126 886 2846 2291.6500000000 92 2846 45 41 2290.5300000000 2293.3500000000 2.8200000000 438 4233 15.0000000000 1 1 2291.6500000000 156.4390243902 41 100 156.4390243902 False False 136 71 60 92 135 113 221 80 94 408 184 108 66 168 193 155 66 135 98 264 71 115 138 208 121 78 237 391 461 76 61 63 75 67 175 62 154 285 77 137 515 2847 2387.8100000000 92 2847 62 54 2386.9100000000 2388.8900000000 1.9800000000 473 7431 1.0000000000 1 1 2387.8100000000 112.0555555555 54 100 112.0555555555 False False 107 63 89 60 158 101 137 78 130 142 112 72 69 114 118 110 80 119 135 57 169 105 82 64 139 94 149 72 199 207 106 156 85 175 75 88 110 107 91 76 113 62 131 111 220 90 146 80 112 159 101 112 134 80 2848 2621.4300000000 92 2848 101 88 2618.8800000000 2625.2100000000 6.3300000000 531 5095 3.0000000000 1 1 2621.4300000000 500.0113636363 88 100 500.0113636363 False False 480 482 319 489 505 717 699 754 584 153 577 383 610 572 729 372 405 571 736 664 573 313 765 682 746 83 543 325 481 441 69 257 808 195 528 767 344 763 340 664 496 712 222 709 410 780 304 663 549 507 507 736 726 519 603 263 642 472 415 293 244 297 385 639 766 638 762 594 359 419 308 293 122 437 75 596 724 179 581 563 478 688 315 652 200 759 665 247 2849 2832.8200000000 92 2849 6 5 2832.3200000000 2833.3600000000 1.0400000000 585 5194 9.0000000000 1 1 2832.8200000000 127.0000000000 5 100 127.0000000000 False False 122 100 67 84 262 2850 983.9600000000 93 2850 31 25 983.5200000000 986.7800000000 3.2600000000 1 7411 1.0000000000 1 1 983.9600000000 90.8400000000 25 50 90.8400000000 False False 68 147 82 64 157 147 81 113 114 81 65 81 57 84 79 74 101 105 64 85 106 60 85 100 71 2851 1000.1000000000 93 2851 19 16 999.0000000000 1000.6000000000 1.6000000000 6 7412 1.0000000000 1 1 1000.1000000000 76.5000000000 16 40 76.5000000000 False False 63 124 74 90 128 90 74 52 62 82 62 78 55 64 59 67 2852 1013.6700000000 93 2852 20 15 1011.5900000000 1015.0600000000 3.4700000000 10 7410 1.0000000000 1 1 1013.6700000000 65.4000000000 15 50 65.4000000000 False False 53 62 50 65 69 79 53 66 71 96 64 55 67 69 62 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 2853 1031.4200000000 93 2853 95 94 1030.9600000000 1031.7100000000 0.7500000000 15 5 0.9473684210 15 19 1031.4200000000 167.3109663506 94 100 496.0744680851 False False 542 503 658 356 480 819 726 701 860 354 287 521 480 628 353 565 580 403 599 736 590 397 469 592 579 209 330 699 570 445 476 218 396 649 363 719 754 472 441 403 907 603 539 352 475 414 239 197 351 697 459 221 277 806 708 534 513 515 467 164 390 751 612 530 327 391 660 148 546 611 740 444 192 561 446 533 349 367 401 400 221 633 657 267 669 386 586 723 567 216 253 813 524 357 2854 1060.7000000000 93 2854 5 5 1060.6200000000 1060.9900000000 0.3700000000 21 27 0.6956521739 36 46 1060.6400000000 325.4867982132 5 100 1142.2000000000 False False 1053 1097 1125 834 1602 2855 1091.2300000000 93 2855 7 7 1090.4000000000 1092.6100000000 2.2100000000 27 51 0.8333333333 4 6 1091.0100000000 134.2178850774 7 100 150.5714285714 False False 236 60 109 144 155 291 59 2856 1140.7500000000 93 2856 5 5 1140.1700000000 1141.5600000000 1.3900000000 38 106 1.0000000000 20 43 1140.7500000000 401.9897475682 5 100 1670.2000000000 False False 1974 1390 1668 436 2883 2857 1177.9000000000 93 2857 22 21 1177.0000000000 1179.4900000000 2.4900000000 49 117 2.0000000000 1 1 1177.9000000000 193.6666666666 21 100 193.6666666666 False False 246 119 225 255 95 169 203 218 177 232 294 271 250 164 228 206 90 52 157 319 97 2858 1182.4200000000 93 2858 32 26 1181.2600000000 1183.4800000000 2.2200000000 50 7415 1.0000000000 1 1 1182.4200000000 68.6153846153 26 83 68.6153846153 False False 53 55 64 67 63 113 54 58 59 75 73 75 66 71 67 63 73 73 89 59 84 69 55 56 76 74 2859 1198.2000000000 93 2859 97 82 1197.1500000000 1200.5200000000 3.3700000000 53 7416 1.0000000000 1 1 1198.2000000000 273.7926829268 82 100 273.7926829268 False False 318 469 363 62 55 788 98 527 545 133 121 66 395 99 430 194 113 386 244 437 209 577 134 196 155 199 592 167 270 242 408 218 624 370 204 387 71 192 165 176 193 62 335 507 62 229 128 140 584 295 315 102 380 128 237 200 245 351 65 54 572 104 78 447 297 721 326 256 146 607 467 107 124 747 237 55 254 148 246 97 57 347 2860 1216.4100000000 93 2860 6 6 1215.9300000000 1216.7400000000 0.8100000000 57 7413 1.0000000000 1 1 1216.4100000000 63.0000000000 6 20 63.0000000000 False False 78 59 64 62 59 56 2861 1236.8400000000 93 2861 101 76 1235.2500000000 1237.9200000000 2.6700000000 67 7414 1.0000000000 1 1 1236.8400000000 87.3421052631 76 100 87.3421052631 False False 83 95 78 126 89 92 111 105 109 104 86 201 109 92 103 74 89 86 98 132 91 83 108 111 89 65 76 76 90 69 85 122 83 76 75 130 60 94 81 81 61 77 91 74 90 89 69 116 103 89 54 82 53 88 80 85 72 69 78 77 78 70 54 55 87 70 89 85 124 89 57 70 72 88 82 64 2862 1253.5500000000 93 2862 53 45 1252.7000000000 1254.7200000000 2.0200000000 71 189 3.0000000000 1 1 1253.5500000000 124.1555555555 45 100 124.1555555555 False False 130 93 79 71 193 236 76 85 164 191 75 93 110 114 273 137 70 65 182 140 129 239 237 82 117 156 221 140 164 81 50 90 146 58 142 51 71 52 66 113 61 179 176 138 51 2863 1259.4200000000 93 2863 7 6 1259.2200000000 1259.8000000000 0.5800000000 72 5977 1.5000000000 2 2 1259.1200000000 100.0000000000 6 100 75.1666666666 False False 88 65 77 61 64 96 2864 1263.1500000000 93 2864 95 85 1262.6000000000 1263.9400000000 1.3400000000 73 5389 8.0000000000 1 1 1263.1500000000 203.7294117647 85 100 203.7294117647 False False 300 140 178 52 107 209 104 177 160 64 424 133 192 281 134 75 103 101 242 581 178 156 202 509 180 116 543 134 84 97 330 218 118 219 260 167 128 346 162 158 158 199 417 573 281 200 136 109 520 269 263 124 286 84 54 179 97 55 113 124 137 97 136 545 112 167 100 197 209 176 59 229 84 423 74 68 352 185 211 343 457 110 314 146 83 2865 1271.7800000000 93 2865 12 8 1270.8800000000 1272.6600000000 1.7800000000 76 265 2.0000000000 1 1 1271.7800000000 79.3750000000 8 100 79.3750000000 False False 95 61 64 66 65 126 82 76 2866 1296.4600000000 93 2866 25 22 1295.7400000000 1297.5500000000 1.8100000000 85 319 0.6666666666 3 3 1296.4600000000 100.0000000000 22 100 103.0000000000 False False 160 155 105 74 105 143 141 89 180 63 113 116 71 139 106 65 62 84 102 58 72 63 2867 1310.1500000000 93 2867 30 21 1309.3500000000 1311.4300000000 2.0800000000 90 7419 1.0000000000 1 1 1310.1500000000 70.6190476190 21 83 70.6190476190 False False 75 80 52 68 61 99 62 76 68 54 63 66 77 89 67 69 75 69 62 87 64 2868 1318.6400000000 93 2868 47 39 1318.2900000000 1319.9200000000 1.6300000000 94 7417 1.0000000000 1 1 1318.6400000000 169.8461538461 39 80 169.8461538461 False False 132 64 184 78 53 78 293 73 368 77 138 58 135 399 55 126 191 117 74 59 227 151 306 338 176 148 57 201 67 315 195 142 178 222 56 140 324 256 373 2869 1335.6200000000 93 2869 5 5 1335.4900000000 1335.8000000000 0.3100000000 103 404 0.8923076923 62 65 1335.6200000000 109.0777735253 5 100 306.8000000000 False False 450 300 274 187 323 2870 1346.2500000000 93 2870 9 8 1345.7900000000 1347.3800000000 1.5900000000 110 388 2.0000000000 1 1 1346.2500000000 76.0000000000 8 100 76.0000000000 False False 102 69 63 68 51 58 97 100 2871 1373.3000000000 93 2871 6 5 1371.8900000000 1373.6700000000 1.7800000000 118 7418 1.0000000000 1 1 1373.3000000000 62.2000000000 5 17 62.2000000000 False False 62 62 63 51 73 2872 1411.7800000000 93 2872 6 5 1411.1900000000 1412.3800000000 1.1900000000 132 7424 1.0000000000 1 1 1411.7800000000 66.2000000000 5 67 66.2000000000 False False 59 63 78 64 67 2873 1421.8600000000 93 2873 17 16 1421.5600000000 1422.2300000000 0.6700000000 136 7423 1.0000000000 1 1 1421.8600000000 69.4375000000 16 50 69.4375000000 False False 61 89 80 58 60 59 67 61 61 97 57 91 67 60 79 64 2874 1463.0800000000 93 2874 70 64 1462.2000000000 1464.5900000000 2.3900000000 150 618 4.0000000000 1 1 1463.0800000000 469.5156250000 64 100 469.5156250000 False False 63 172 2313 694 668 2879 156 2810 166 381 91 1053 62 443 499 83 326 80 112 197 1210 231 269 528 77 612 389 524 69 201 980 177 437 522 214 142 83 93 497 374 222 252 69 405 365 555 77 936 64 198 785 86 738 1750 190 139 79 70 114 77 63 228 117 1593 2875 1477.6000000000 93 2875 85 85 1476.8500000000 1478.5500000000 1.7000000000 156 781 27.0000000000 1 1 1477.6000000000 854.6705882352 85 100 854.6705882352 False False 1916 1129 1024 459 206 2105 1067 1526 383 614 242 172 2986 196 1045 894 232 484 2399 1011 1797 647 649 387 192 726 969 50 766 227 1198 509 554 1274 741 1563 1150 737 375 874 248 964 447 753 339 1816 719 157 226 1147 572 434 1097 530 474 289 1031 404 743 605 850 949 209 3187 302 1398 826 1351 1154 1380 341 1493 244 2014 96 420 2161 1349 362 1569 572 823 277 257 593 2876 1500.1000000000 93 2876 81 68 1499.3600000000 1500.7900000000 1.4300000000 162 7421 1.0000000000 1 1 1500.1000000000 93.0147058823 68 100 93.0147058823 False False 93 75 71 72 133 111 98 163 91 130 154 76 95 131 86 102 135 122 53 71 83 70 145 76 58 81 81 154 79 196 92 82 71 76 78 80 107 64 68 68 118 82 84 76 84 102 82 179 78 65 93 64 75 73 97 86 79 72 76 106 115 60 137 66 64 78 79 84 2877 1502.2000000000 93 2877 6 6 1501.8100000000 1502.8300000000 1.0200000000 162 7420 1.0000000000 1 1 1502.2000000000 85.8333333333 6 50 85.8333333333 False False 82 58 88 145 86 56 2878 1508.8100000000 93 2878 7 6 1507.6500000000 1510.3000000000 2.6500000000 165 7422 1.0000000000 1 1 1508.8100000000 78.1666666666 6 80 78.1666666666 False False 89 57 64 82 65 112 2879 1513.7300000000 93 2879 5 5 1513.3800000000 1514.2000000000 0.8200000000 166 662 5.6666666666 3 3 1513.7300000000 100.0000000000 5 100 138.2000000000 False False 250 220 89 64 68 2880 1522.0400000000 93 2880 70 48 1521.2200000000 1525.2000000000 3.9800000000 170 7443 1.0000000000 1 1 1522.0400000000 80.3541666666 48 100 80.3541666666 False False 59 59 68 99 85 122 69 58 81 69 77 57 103 146 84 85 52 63 81 73 107 83 102 73 69 77 114 66 64 73 91 116 78 82 63 58 117 73 67 64 71 76 57 61 83 140 76 66 2881 1528.7200000000 93 2881 86 69 1528.1500000000 1530.2400000000 2.0900000000 171 7444 1.0000000000 1 1 1528.7200000000 118.5217391304 69 100 118.5217391304 False False 114 117 216 65 127 128 100 148 113 81 119 69 96 130 72 133 195 168 70 111 179 189 85 153 60 138 143 97 128 120 237 148 88 68 146 217 132 92 82 54 121 200 118 177 141 80 56 91 209 121 68 132 88 177 73 77 79 97 102 71 126 144 156 86 82 128 71 107 72 2882 1535.9600000000 93 2882 9 7 1535.4100000000 1537.8800000000 2.4700000000 172 7441 1.0000000000 1 1 1535.9600000000 71.5714285714 7 33 71.5714285714 False False 56 75 61 58 137 59 55 2883 1544.9300000000 93 2883 6 5 1544.3500000000 1545.3400000000 0.9900000000 179 7442 1.0000000000 1 1 1544.9300000000 79.4000000000 5 80 79.4000000000 False False 94 94 64 62 83 2884 1553.9600000000 93 2884 5 5 1553.5400000000 1554.9500000000 1.4100000000 184 7447 1.0000000000 1 1 1553.9600000000 63.4000000000 5 17 63.4000000000 False False 53 77 79 58 50 2885 1557.3600000000 93 2885 5 5 1557.1700000000 1557.9700000000 0.8000000000 186 7286 0.7500000000 1 4 1558.1200000000 173.5864953028 5 100 248.8000000000 False False 356 153 177 142 416 2886 1559.1300000000 93 2886 6 6 1558.7800000000 1559.8400000000 1.0600000000 186 7445 1.0000000000 1 1 1559.1300000000 91.0000000000 6 33 91.0000000000 False False 61 63 55 109 96 162 2887 1567.5800000000 93 2887 87 59 1565.9200000000 1568.4400000000 2.5200000000 189 7446 1.0000000000 1 1 1567.5800000000 95.3389830508 59 100 95.3389830508 False False 117 81 116 88 174 79 103 138 171 88 105 138 92 76 64 53 127 57 58 83 75 120 58 103 59 59 101 71 83 55 141 80 64 83 65 132 87 100 105 90 56 106 54 73 72 83 194 74 88 89 135 106 68 82 90 200 89 96 131 2888 1571.7800000000 93 2888 38 30 1570.8500000000 1573.2800000000 2.4300000000 191 1128 7.0000000000 1 1 1571.7800000000 229.3333333333 30 100 229.3333333333 False False 88 78 88 66 107 1439 75 123 143 85 63 677 76 738 60 62 81 75 67 81 85 77 57 71 541 64 1489 83 62 79 2889 1583.8400000000 93 2889 12 8 1583.3100000000 1584.7600000000 1.4500000000 197 7448 1.0000000000 1 1 1583.8400000000 93.8750000000 8 50 93.8750000000 False False 88 69 97 74 65 78 97 183 2890 1602.1700000000 93 2890 49 40 1601.1400000000 1603.7700000000 2.6300000000 206 969 4.0000000000 1 1 1602.1700000000 123.8500000000 40 100 123.8500000000 False False 56 68 81 184 73 160 64 258 57 111 217 72 287 62 95 115 59 319 69 75 63 85 328 189 67 296 138 244 59 66 67 99 56 60 84 68 121 56 156 170 2891 1612.5500000000 93 2891 49 44 1612.0300000000 1614.5500000000 2.5200000000 210 979 0.7586206896 18 29 1612.4600000000 770.7385826862 44 100 504.8636363636 False False 963 241 84 383 1110 244 66 246 1872 1429 188 79 450 134 81 190 96 709 89 116 130 128 577 361 152 448 1500 1455 194 167 190 1829 63 203 129 1312 135 146 1256 750 300 96 1742 181 2892 1629.1200000000 93 2892 48 46 1628.3500000000 1630.0900000000 1.7400000000 220 1259 0.8400000000 69 125 1629.1000000000 1501.8802310443 46 100 1631.3913043478 False False 2129 520 430 3103 3382 1800 418 4417 3758 1302 86 330 4251 207 105 412 1647 177 720 5065 2554 958 153 4904 3343 3152 65 391 389 324 5072 282 71 1072 214 274 3790 187 99 199 3080 2001 1726 848 5070 567 2893 1632.5600000000 93 2893 58 52 1631.8800000000 1634.4900000000 2.6100000000 221 7449 1.0000000000 1 1 1632.5600000000 163.0384615384 52 100 163.0384615384 False False 80 84 170 152 171 490 212 131 209 150 138 87 475 265 115 159 317 261 125 123 131 169 76 65 211 99 208 102 60 156 112 103 203 80 222 107 187 178 126 110 208 159 107 209 277 171 152 109 57 108 82 220 2894 1645.4400000000 93 2894 82 80 1645.0300000000 1645.7600000000 0.7300000000 228 1345 0.9473684210 5 19 1645.4300000000 325.7792075712 80 100 791.0125000000 False False 632 586 105 2518 178 117 373 88 522 1111 1124 3147 514 235 498 1319 1554 404 472 540 485 326 1886 125 909 590 90 146 151 269 1045 857 1706 448 432 479 1238 305 1296 397 2641 928 1014 310 276 320 4033 1220 1239 1033 874 442 3920 391 4465 64 128 240 400 277 432 316 170 763 416 284 481 221 92 574 294 244 400 1425 623 666 400 1442 510 96 2895 1664.0000000000 93 2895 10 6 1663.0700000000 1664.2700000000 1.2000000000 236 1165 1.6000000000 5 5 1664.4600000000 100.0000000000 6 100 125.1666666666 False False 202 92 90 57 135 175 2896 1667.5400000000 93 2896 34 30 1666.4800000000 1669.6500000000 3.1700000000 236 1148 1.4000000000 2 5 1668.5200000000 585.8844802045 30 100 322.4666666666 False False 67 68 589 795 72 69 349 78 79 69 436 853 140 334 83 396 283 268 909 732 59 728 231 758 57 94 87 185 485 321 2897 1711.0100000000 93 2897 93 71 1709.8500000000 1712.4600000000 2.6100000000 251 7451 1.0000000000 1 1 1711.0100000000 100.5915492957 71 100 100.5915492957 False False 95 89 70 134 109 91 105 127 93 145 64 127 94 85 107 107 134 135 91 134 66 120 52 97 90 56 69 116 90 151 86 99 162 118 69 126 109 176 64 103 106 75 103 142 100 62 76 85 108 77 89 106 96 110 94 66 84 79 112 85 75 112 104 154 81 107 129 73 161 59 77 2898 1722.2700000000 93 2898 11 11 1721.3100000000 1722.7200000000 1.4100000000 256 1397 0.4000000000 71 75 1722.5800000000 414.4185797742 11 100 167.9090909090 False False 56 480 93 225 167 78 53 89 149 397 60 2899 1747.8900000000 93 2899 8 7 1747.2400000000 1748.6000000000 1.3600000000 265 7450 1.0000000000 1 1 1747.8900000000 65.4285714285 7 50 65.4285714285 False False 80 61 52 73 63 58 71 2900 1791.3000000000 93 2900 82 54 1790.1300000000 1793.8200000000 3.6900000000 280 2174 2.0000000000 5 24 1791.3300000000 451.2609286178 54 100 5489.9074074074 False False 75 149 98 202 59 167 76231 118 78 91 132 96 110 48314 60 94 74 88 45917 70 93 86 92 115 63 104 117 103 74 88 103 65 97 77 152 166 126 117 214 102 72 78 69 44852 59 76252 88 68 90 114 66 68 112 90 2901 1799.9000000000 93 2901 21 21 1799.5100000000 1800.7900000000 1.2800000000 283 7452 1.0000000000 1 1 1799.9000000000 89.5238095238 21 83 89.5238095238 False False 66 69 60 126 69 94 61 58 94 80 117 63 90 99 115 56 66 60 296 52 89 2902 1804.7700000000 93 2902 88 88 1803.2600000000 1806.6200000000 3.3600000000 284 2080 25.0000000000 4 4 1804.5500000000 100.0000000000 88 100 2665.5681818181 False False 4715 5562 1888 6484 997 3828 530 1813 3034 685 829 4261 531 2689 658 3195 6532 5037 797 6059 5892 2424 2142 1032 1878 538 753 4232 695 2018 526 4110 2159 2492 5888 2460 3545 1568 4400 1748 5054 951 1457 2127 1215 678 2445 1723 880 4494 1425 647 767 6404 1445 2329 5414 5871 5308 2437 1103 1989 4871 469 922 7440 769 3689 5129 3646 2663 2115 1390 4239 370 5512 821 1299 5581 260 5675 658 4015 752 1517 522 755 2704 2903 1813.8200000000 93 2903 124 85 1812.3400000000 1819.3900000000 7.0500000000 287 1921 5.5000000000 2 2 1814.6500000000 100.0000000000 85 100 1033.1294117647 False False 908 612 612 1401 1435 1098 1994 1147 1162 65 1041 1584 1171 954 1449 129 1470 1445 1177 1580 1768 725 1066 1020 1083 74 1202 1379 1693 440 803 1017 55 1787 1263 561 988 597 1177 783 1183 465 1016 1262 1064 877 977 1600 1809 1293 1125 1146 839 1294 99 1744 1722 1215 106 287 359 766 1756 1456 1528 1618 702 668 913 591 685 779 68 970 1888 74 1029 1554 1541 1074 969 1042 502 1148 1098 2904 1835.6300000000 93 2904 5 5 1835.3500000000 1835.8200000000 0.4700000000 294 1829 0.7282608695 42 92 1835.6200000000 391.0419314003 5 100 768.0000000000 False False 1481 610 530 200 1019 2905 1840.4600000000 93 2905 28 24 1839.8000000000 1841.1600000000 1.3600000000 296 2595 2.2307692307 5 13 1840.3300000000 168.9899520738 24 100 327.1250000000 False False 64 67 2577 63 76 858 54 807 59 50 65 305 72 81 62 74 72 118 90 312 1645 70 60 150 2906 1850.3600000000 93 2906 87 54 1844.0200000000 1852.0200000000 8.0000000000 301 2583 4.0000000000 1 1 1850.3600000000 160.9259259259 54 100 160.9259259259 False False 147 70 71 116 122 150 150 122 71 109 369 226 90 63 94 66 246 99 150 98 583 108 407 133 77 549 61 364 56 441 77 85 126 413 259 57 62 96 73 78 79 294 84 62 76 85 162 111 56 93 305 97 367 85 2907 1860.6800000000 93 2907 33 30 1860.0100000000 1861.1400000000 1.1300000000 304 2411 4.5000000000 3 4 1860.6700000000 401.1551332554 30 100 193.4666666666 False False 120 66 64 124 120 286 188 77 167 107 111 80 524 424 84 55 498 318 418 91 331 273 54 261 109 145 119 218 64 308 2908 1865.8400000000 93 2908 5 5 1865.7700000000 1866.0700000000 0.3000000000 305 2382 41.0000000000 1 1 1865.8400000000 328.2000000000 5 100 328.2000000000 False False 376 360 199 299 407 2909 1874.0400000000 93 2909 5 5 1873.9000000000 1874.2200000000 0.3200000000 308 3293 29.0000000000 1 1 1874.0400000000 876.8000000000 5 100 876.8000000000 False False 1213 936 567 357 1311 2910 1877.4200000000 93 2910 90 66 1876.3200000000 1879.6000000000 3.2800000000 308 7453 1.0000000000 1 1 1877.4200000000 164.6212121212 66 100 164.6212121212 False False 133 111 138 144 118 305 103 60 67 95 152 145 208 260 77 187 180 193 153 123 66 73 558 101 156 417 72 108 118 613 154 336 502 82 143 109 162 329 198 68 144 121 101 119 80 63 75 138 263 71 61 97 108 121 78 75 146 222 137 177 118 141 227 87 315 263 2911 1882.0800000000 93 2911 10 9 1881.5300000000 1882.3300000000 0.8000000000 311 3064 0.4814814814 79 81 1881.8200000000 147.8109035090 9 83 128.0000000000 False False 94 66 139 118 160 160 161 89 165 2912 1889.1800000000 93 2912 12 10 1888.7300000000 1889.7900000000 1.0600000000 311 7433 1.0000000000 1 1 1889.1800000000 95.4000000000 10 83 95.4000000000 False False 68 161 118 86 59 95 85 104 90 88 2913 1900.0000000000 93 2913 99 91 1899.1700000000 1900.7600000000 1.5900000000 314 7434 1.0000000000 1 2 1900.0000000000 100.8024076979 91 100 151.1208791208 False False 143 292 97 113 85 208 201 203 202 186 85 197 154 237 107 199 228 140 227 227 173 109 196 143 191 98 148 175 121 86 196 87 74 164 153 125 116 166 97 235 204 126 126 143 195 116 147 153 105 109 185 175 220 148 133 133 71 127 193 133 168 80 157 139 99 109 179 205 138 83 127 117 196 140 154 74 121 155 154 152 221 187 106 163 171 94 96 103 270 152 116 2914 1918.2000000000 93 2914 5 5 1917.8000000000 1918.4400000000 0.6400000000 316 2697 0.2857142857 11 14 1917.5500000000 275.1903038137 5 100 164.6000000000 False False 241 187 129 73 193 2915 1939.9000000000 93 2915 105 78 1936.7000000000 1940.9900000000 4.2900000000 326 7435 1.0000000000 1 1 1939.9000000000 254.4871794871 78 100 254.4871794871 False False 117 117 90 353 194 127 274 336 134 319 168 280 123 255 59 101 445 505 169 181 121 356 327 582 673 88 179 91 71 674 82 606 80 345 86 1030 70 466 71 596 385 296 107 477 248 256 677 429 396 85 321 243 164 551 66 64 96 258 289 133 144 73 127 168 87 103 168 81 253 180 204 72 360 112 298 93 512 333 2916 1945.3800000000 93 2916 48 39 1943.9300000000 1947.3100000000 3.3800000000 327 3051 7.0000000000 1 1 1945.3800000000 147.5128205128 39 100 147.5128205128 False False 60 61 110 103 190 192 521 106 92 95 71 76 73 57 107 445 90 105 335 62 68 70 76 81 86 68 66 144 107 70 131 215 52 87 423 795 79 66 118 2917 1959.8000000000 93 2917 18 14 1959.0500000000 1960.5900000000 1.5400000000 332 5909 0.0909090909 24 33 1959.7400000000 127.7360107309 14 80 83.0714285714 False False 62 89 213 65 94 85 65 65 76 59 50 67 114 59 2918 1978.1800000000 93 2918 16 14 1977.5600000000 1978.8700000000 1.3100000000 336 7436 1.0000000000 1 1 1978.1800000000 79.0000000000 14 60 79.0000000000 False False 123 51 155 65 61 83 90 52 66 89 86 66 65 54 2919 1984.3000000000 93 2919 8 5 1983.8000000000 1984.6400000000 0.8400000000 338 3816 6.5000000000 2 2 1984.1700000000 100.0000000000 5 100 131.4000000000 False False 177 145 80 86 169 2920 1997.5200000000 93 2920 74 60 1996.4500000000 1998.8300000000 2.3800000000 341 3900 2.0000000000 1 1 1997.5200000000 114.5166666666 60 100 114.5166666666 False False 76 103 173 117 91 134 154 74 94 265 131 90 94 211 124 59 163 56 128 132 111 111 114 85 94 69 110 69 73 175 236 59 165 71 101 105 191 168 67 89 60 70 154 179 214 120 107 115 120 63 89 63 68 102 113 67 123 97 114 101 2921 2045.9900000000 93 2921 107 94 2045.0700000000 2047.5800000000 2.5100000000 359 3431 7.0000000000 1 1 2045.9900000000 185.4255319148 94 100 185.4255319148 False False 246 184 81 154 120 336 207 263 261 456 184 287 100 266 203 231 242 163 280 302 120 186 283 135 186 110 288 147 169 116 258 121 61 188 104 186 184 164 192 116 336 281 112 173 211 293 102 138 202 182 104 85 123 269 142 304 212 101 184 63 180 99 168 212 135 152 178 75 81 213 269 255 140 197 115 101 232 205 59 188 238 136 203 376 319 164 237 155 130 149 80 260 135 97 2922 2079.1300000000 93 2922 87 86 2078.2700000000 2080.4400000000 2.1700000000 374 3502 11.0000000000 3 3 2079.1300000000 100.0000000000 86 100 456.6395348837 False False 303 217 651 349 937 1192 303 544 1187 1009 378 461 264 256 1120 124 305 516 530 393 420 148 499 358 484 924 553 224 160 465 1003 326 533 339 582 201 388 174 902 225 418 94 561 699 329 219 437 1088 240 572 494 579 224 322 102 252 317 396 103 618 166 236 146 1184 380 1029 932 161 314 245 137 362 352 302 449 1167 502 140 246 423 177 292 90 554 1201 73 2923 2098.3700000000 93 2923 6 5 2098.1000000000 2098.9500000000 0.8500000000 380 3681 12.0000000000 1 1 2098.3700000000 173.4000000000 5 100 173.4000000000 False False 190 181 108 102 286 2924 2134.9300000000 93 2924 6 5 2134.4700000000 2135.2400000000 0.7700000000 394 4425 4.0000000000 5 6 2136.1700000000 110.3206707994 5 100 97.8000000000 False False 115 74 63 89 148 2925 2142.4100000000 93 2925 71 69 2141.3800000000 2144.3400000000 2.9600000000 395 4399 54.0000000000 1 1 2142.4100000000 497.2173913043 69 100 497.2173913043 False False 134 587 132 1060 114 245 549 360 199 1305 195 115 220 929 1152 358 190 866 60 335 353 1358 371 670 106 185 1244 1127 1101 86 214 706 1474 848 1162 1207 401 203 70 522 178 872 375 333 419 920 372 860 939 1069 113 113 889 267 199 226 267 677 145 76 261 156 94 761 262 74 185 395 298 2926 2200.0000000000 93 2926 99 90 2198.8900000000 2201.1500000000 2.2600000000 411 5532 0.3750000000 2 8 2200.0000000000 302.9047566915 90 100 139.7666666666 False False 127 127 99 84 250 176 170 220 179 71 283 97 209 128 167 210 142 244 230 170 113 173 153 138 97 148 170 104 76 192 65 95 118 76 142 98 80 118 112 228 237 122 116 155 234 108 73 112 146 112 97 155 157 246 164 131 91 57 81 123 111 150 79 162 156 96 172 231 150 84 129 103 107 119 146 105 87 148 149 220 186 120 169 109 79 76 105 252 123 60 2927 2244.5300000000 93 2927 98 92 2241.5800000000 2245.8300000000 4.2500000000 427 4036 1.5000000000 2 2 2244.4900000000 100.0000000000 92 100 387.2934782608 False False 298 411 282 879 247 459 244 504 620 629 314 645 318 383 379 342 562 811 464 446 662 246 476 315 512 267 343 308 540 117 412 154 251 442 102 569 469 269 324 256 536 504 412 278 511 454 279 157 249 486 274 730 358 358 471 392 274 343 771 703 1103 267 261 341 391 63 150 393 435 397 110 455 342 330 268 303 92 265 359 388 183 625 455 232 607 360 198 319 140 425 344 219 2928 2286.3000000000 93 2928 60 60 2284.4700000000 2288.8100000000 4.3400000000 438 4067 0.9178082191 130 146 2286.2100000000 187.8967255549 60 100 880.2500000000 False False 863 581 811 782 1289 1127 1377 691 631 944 1501 1309 683 366 953 724 1557 1484 471 184 1515 874 1103 507 663 593 1542 744 1210 254 1444 1701 1286 421 618 706 1696 1531 1363 811 283 693 675 915 169 715 1252 680 434 241 400 367 1133 438 523 1619 534 1138 165 1531 2929 2291.5800000000 93 2929 46 44 2290.5400000000 2293.3300000000 2.7900000000 438 4238 27.0000000000 1 1 2291.5800000000 184.6818181818 44 100 184.6818181818 False False 125 69 89 110 155 104 305 81 65 95 584 215 96 64 231 278 173 92 154 103 65 329 96 144 158 286 162 73 275 499 662 84 79 89 81 72 258 68 61 170 364 111 122 630 2930 2301.6600000000 93 2930 6 6 2301.4200000000 2302.3500000000 0.9300000000 440 4700 12.0000000000 1 1 2301.6600000000 87.0000000000 6 100 87.0000000000 False False 61 83 89 108 55 126 2931 2361.1200000000 93 2931 40 30 2358.7500000000 2362.4600000000 3.7100000000 463 7437 1.0000000000 1 1 2361.1200000000 110.5666666666 30 100 110.5666666666 False False 55 65 56 110 62 81 166 131 87 161 158 99 88 72 180 69 211 92 100 75 84 95 121 134 251 88 135 144 59 88 2932 2408.8100000000 93 2932 6 5 2408.1400000000 2409.5500000000 1.4100000000 481 4535 0.7142857142 3 7 2409.0400000000 156.6254364125 5 100 164.4000000000 False False 183 152 111 85 291 2933 2604.7900000000 93 2933 13 13 2603.6200000000 2605.4500000000 1.8300000000 530 7438 1.0000000000 1 1 2604.7900000000 67.9230769230 13 50 67.9230769230 False False 66 62 64 66 72 60 52 71 140 66 53 54 57 2934 2621.4400000000 93 2934 104 88 2619.1600000000 2625.0200000000 5.8600000000 531 5071 22.5000000000 2 2 2621.5000000000 100.0000000000 88 100 1054.3636363636 False False 1040 904 571 1222 1025 1482 1282 1460 1307 234 1542 1074 1350 1149 1520 656 697 1532 1531 1280 1179 590 1632 1549 1612 156 1471 617 1088 883 89 439 1728 293 1071 1768 678 1339 624 1346 1057 1577 403 1518 1530 1677 680 1391 1291 1120 1408 1709 1434 941 1233 429 1614 991 1177 451 493 526 806 1376 1632 1441 1424 1150 665 859 681 511 183 830 131 1078 1633 301 1216 1143 878 1493 614 1364 301 1470 1504 440 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 2935 2722.1800000000 93 2935 5 5 2721.8300000000 2722.6100000000 0.7800000000 562 4831 1.8571428571 21 21 2721.9200000000 100.0000000000 5 100 104.2000000000 False False 120 73 71 83 174 2936 2788.7700000000 93 2936 35 27 2787.3900000000 2790.5400000000 3.1500000000 576 5253 0.2500000000 9 12 2789.2800000000 125.8310033666 27 50 95.5185185185 False False 70 113 87 146 108 70 97 62 84 91 127 96 65 115 113 70 118 98 112 75 69 90 126 119 72 63 123 2937 2800.0000000000 93 2937 59 50 2798.8100000000 2801.2000000000 2.3900000000 578 7439 1.0000000000 1 1 2800.0000000000 94.8000000000 50 83 94.8000000000 False False 89 63 110 211 112 103 104 132 112 61 96 79 57 104 114 106 83 86 71 106 59 94 52 315 96 59 73 89 140 55 71 111 100 130 82 67 54 66 69 87 97 75 69 65 61 72 104 142 64 123 2938 2833.0900000000 93 2938 5 5 2832.3800000000 2833.5200000000 1.1400000000 585 5198 29.0000000000 1 2 2833.0900000000 135.9127972349 5 100 146.0000000000 False False 151 116 93 75 295 2939 2852.2100000000 93 2939 9 7 2851.1900000000 2852.9400000000 1.7500000000 589 6149 0.3333333333 9 12 2852.3000000000 128.1032178024 7 83 87.8571428571 False False 72 56 64 152 111 85 75 2940 3095.6200000000 93 2940 7 6 3094.2400000000 3095.9400000000 1.7000000000 641 5118 0.6363636363 40 55 3095.7300000000 133.0038263063 6 100 202.5000000000 False False 296 57 117 173 118 454 2941 3200.0000000000 93 2941 19 19 3198.9700000000 3200.6500000000 1.6800000000 663 5642 0.1304347826 20 23 3200.0000000000 112.5407106654 19 67 76.8947368421 False False 82 107 79 84 62 81 59 67 59 92 77 80 55 108 66 58 61 84 100 2942 3600.1900000000 93 2942 17 16 3599.0300000000 3601.5500000000 2.5200000000 769 5663 0.1351351351 23 37 3600.0000000000 174.9934829836 16 33 91.9375000000 False False 74 156 109 74 58 87 105 68 60 64 117 132 111 124 71 61 2943 1014.0000000000 94 2943 25 22 1012.9900000000 1014.7800000000 1.7900000000 10 7440 1.0000000000 1 1 1014.0000000000 66.1363636363 22 50 66.1363636363 False False 55 56 69 58 58 61 87 83 66 58 66 71 61 62 63 59 77 68 64 71 71 71 2944 1031.3900000000 94 2944 98 93 1030.8100000000 1032.0800000000 1.2700000000 15 13 7.0000000000 1 1 1031.3900000000 191.9677419354 93 100 191.9677419354 False False 207 181 271 149 151 326 255 248 328 140 120 207 201 232 161 200 237 182 214 277 249 157 185 235 183 84 144 273 234 177 162 89 120 268 146 277 288 207 164 132 387 220 220 134 147 113 87 63 135 263 169 69 103 307 292 217 188 186 151 58 162 289 259 192 144 132 241 206 214 301 169 96 200 190 212 134 140 151 143 80 266 233 132 260 130 235 291 206 84 97 314 215 165 2945 1060.7000000000 94 2945 5 5 1060.5900000000 1060.8100000000 0.2200000000 21 27 0.6956521739 31 46 1060.6400000000 502.4033348833 5 100 1766.6000000000 False False 1559 1676 1828 1279 2491 2946 1077.5200000000 94 2946 23 20 1076.0900000000 1078.4100000000 2.3200000000 24 6802 1.0000000000 1 2 1077.7000000000 100.0000000000 20 80 146.7500000000 False False 97 437 96 561 65 60 111 88 60 67 139 60 101 170 137 59 98 80 63 386 2947 1087.2500000000 94 2947 81 76 1086.2500000000 1087.9300000000 1.6800000000 27 7383 1.0000000000 1 1 1087.2500000000 191.8684210526 76 100 191.8684210526 False False 222 133 107 177 145 113 121 85 698 277 234 173 86 109 92 90 200 142 151 160 147 173 310 606 364 122 69 293 133 426 66 159 411 99 197 82 486 110 335 399 397 249 130 186 66 157 337 247 201 172 131 119 98 256 80 128 116 234 198 92 147 96 94 70 109 407 121 325 109 115 172 97 284 162 110 68 f4f207ff-8ff8-4789-99a1-147ae0a36673 Alanine Acid (Amino) M000026 101 L- C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 56-41-7 ChEBI:16977 C00041 alanine 33ca143b-009a-4c92-82cd-355067c664cb Alanine (2TMS) A110001 101 C9H23NO2Si2 27844-07-1 True False False 1 2948 1091.5900000000 94 2948 90 88 1090.4700000000 1093.1500000000 2.6800000000 27 59 0.8333333333 3 6 1091.6200000000 204.9045217817 88 100 515.5909090909 False False 395 245 192 224 265 404 211 490 301 4736 276 447 186 519 87 298 380 334 495 531 526 250 401 743 443 2177 854 248 117 269 2630 264 737 118 295 562 205 381 226 924 592 370 141 443 802 215 397 485 91 228 553 570 484 300 297 90 274 396 276 107 140 220 434 93 250 954 276 147 265 219 270 281 63 297 2242 416 204 5383 403 99 320 299 297 399 140 367 253 144 2949 1140.6400000000 94 2949 6 6 1140.1700000000 1141.4300000000 1.2600000000 38 106 1.0000000000 25 43 1140.7500000000 427.7873096669 6 100 1466.3333333333 False False 2054 56 1500 1693 507 2988 2950 1177.9500000000 94 2950 26 24 1177.0100000000 1179.2700000000 2.2600000000 49 124 17.0000000000 1 1 1177.9500000000 245.3750000000 24 100 245.3750000000 False False 315 173 339 77 322 139 73 220 258 303 238 414 356 354 330 211 324 288 163 101 237 412 158 84 2951 1200.0000000000 94 2951 31 28 1198.9500000000 1200.7600000000 1.8100000000 53 7382 1.0000000000 1 1 1200.0000000000 73.5000000000 28 67 73.5000000000 False False 56 96 61 66 86 66 88 54 78 78 62 53 64 67 84 60 67 66 94 51 63 78 60 67 83 182 63 65 2952 1236.9500000000 94 2952 6 5 1236.1500000000 1237.7400000000 1.5900000000 67 7381 1.0000000000 1 1 1236.9500000000 61.0000000000 5 20 61.0000000000 False False 63 62 58 63 59 2953 1254.3400000000 94 2953 8 6 1253.5100000000 1254.7700000000 1.2600000000 71 7380 1.0000000000 1 1 1254.3400000000 67.5000000000 6 33 67.5000000000 False False 76 62 61 56 65 85 2954 1259.4200000000 94 2954 7 7 1259.1300000000 1259.6600000000 0.5300000000 72 7379 1.0000000000 1 1 1259.4200000000 89.1428571428 7 100 89.1428571428 False False 112 58 113 78 72 73 118 2955 1263.6700000000 94 2955 82 72 1262.6600000000 1265.3800000000 2.7200000000 73 7378 1.0000000000 1 1 1263.6700000000 110.1805555555 72 100 110.1805555555 False False 117 74 151 105 117 131 128 96 74 155 88 84 74 137 223 210 65 105 169 97 85 226 67 64 80 63 103 115 76 90 57 101 196 134 71 110 184 148 128 97 220 153 147 73 61 95 97 50 71 62 57 89 56 69 222 58 107 52 82 67 82 97 119 166 128 178 80 129 158 156 89 68 2956 1272.0200000000 94 2956 8 6 1271.4200000000 1272.7500000000 1.3300000000 76 7377 1.0000000000 1 1 1272.0200000000 71.0000000000 6 67 71.0000000000 False False 55 61 76 106 72 56 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 2957 1292.7000000000 94 2957 5 5 1291.9200000000 1293.0000000000 1.0800000000 84 6012 0.5000000000 18 18 1292.7900000000 100.0000000000 5 33 109.4000000000 False False 74 70 56 122 225 2958 1296.2800000000 94 2958 33 31 1295.6500000000 1296.9100000000 1.2600000000 85 321 3.0000000000 1 1 1296.2800000000 252.3225806451 31 100 252.3225806451 False False 495 58 63 215 521 154 419 191 59 110 398 391 370 331 73 486 280 340 367 209 419 304 149 154 380 306 63 169 215 71 62 2959 1335.6400000000 94 2959 6 5 1335.4100000000 1335.8800000000 0.4700000000 103 409 47.0000000000 1 1 1335.6400000000 405.6000000000 5 100 405.6000000000 False False 589 395 337 280 427 2960 1447.7000000000 94 2960 11 7 1447.2700000000 1448.2000000000 0.9300000000 145 7388 1.0000000000 1 1 1447.7000000000 70.5714285714 7 67 70.5714285714 False False 77 86 63 63 65 70 70 2961 1463.0000000000 94 2961 52 45 1462.0800000000 1464.2700000000 2.1900000000 150 602 4.0000000000 1 1 1463.0000000000 217.8666666666 45 100 217.8666666666 False False 66 774 247 169 931 63 879 75 137 399 134 157 97 87 429 87 83 186 216 133 172 64 371 77 142 186 91 60 61 164 130 84 81 141 116 193 367 66 296 287 594 65 59 80 508 2962 1477.6000000000 94 2962 67 64 1476.6900000000 1478.5100000000 1.8200000000 156 772 6.0000000000 1 1 1477.6000000000 179.1406250000 64 100 179.1406250000 False False 318 188 171 86 344 186 268 65 68 54 487 171 138 73 471 129 305 130 126 119 166 147 203 70 71 225 127 293 164 109 144 177 74 107 333 128 212 98 93 155 91 84 186 64 139 106 157 168 523 57 272 138 223 220 248 280 308 53 404 212 248 65 121 105 2963 1500.0000000000 94 2963 29 27 1499.4500000000 1500.6600000000 1.2100000000 162 7387 1.0000000000 1 1 1500.0000000000 68.8148148148 27 83 68.8148148148 False False 75 62 62 60 55 78 73 65 61 76 68 76 65 93 101 59 59 57 59 76 57 68 95 52 78 62 66 2964 1513.8300000000 94 2964 5 5 1513.6700000000 1514.3000000000 0.6300000000 166 660 0.7551020408 43 49 1513.8300000000 126.0753743041 5 100 340.2000000000 False False 640 570 157 135 199 2965 1522.1800000000 94 2965 96 72 1521.3200000000 1524.0100000000 2.6900000000 170 7386 1.0000000000 1 1 1522.1800000000 103.0694444444 72 100 103.0694444444 False False 108 68 64 82 98 98 93 59 97 105 89 82 92 79 58 84 99 119 94 73 93 86 126 272 166 114 99 77 146 111 143 77 69 89 197 107 138 77 156 162 129 76 119 78 207 91 100 74 73 63 72 107 110 93 84 84 161 87 75 76 52 80 70 67 164 126 105 113 157 149 68 65 2966 1528.6000000000 94 2966 72 61 1527.1600000000 1529.6100000000 2.4500000000 171 856 0.1666666666 1 18 1528.4500000000 238.9151581110 61 100 106.6721311475 False False 103 89 100 70 100 118 97 78 83 66 101 79 117 164 103 157 141 81 109 124 145 87 141 112 122 102 87 112 225 121 60 60 129 189 139 93 65 109 197 81 121 95 94 73 164 81 106 169 73 91 78 85 70 85 134 132 86 74 65 67 108 2967 1571.3100000000 94 2967 17 14 1570.6500000000 1572.2200000000 1.5700000000 191 1061 0.8000000000 12 15 1571.3100000000 100.0000000000 14 100 120.0000000000 False False 70 305 81 108 62 157 83 164 54 61 64 125 284 62 2968 1583.6000000000 94 2968 8 8 1583.3100000000 1584.6500000000 1.3400000000 197 1038 3.0000000000 1 1 1583.6000000000 65.1250000000 8 67 65.1250000000 False False 59 64 53 70 71 101 51 52 2969 1589.1900000000 94 2969 5 5 1588.8600000000 1589.4500000000 0.5900000000 201 7385 1.0000000000 3 3 1589.1900000000 100.0000000000 5 100 220.8000000000 False False 481 121 126 197 179 2970 1601.9800000000 94 2970 18 15 1600.7000000000 1602.6100000000 1.9100000000 206 943 2.0000000000 1 1 1601.9800000000 103.4000000000 15 100 103.4000000000 False False 68 90 100 91 98 141 65 136 144 121 125 74 120 86 92 2971 1613.1600000000 94 2971 28 23 1612.1500000000 1614.1800000000 2.0300000000 210 987 0.7777777777 8 9 1612.9100000000 133.1071595419 23 100 137.7391304347 False False 115 90 139 222 203 108 81 94 79 93 106 87 100 141 147 186 175 187 151 180 115 132 237 2972 1629.3400000000 94 2972 41 41 1628.4400000000 1630.0400000000 1.6000000000 220 1259 0.8400000000 109 125 1629.1000000000 510.6303509415 41 100 595.9512195121 False False 702 171 154 993 1118 608 122 1402 1284 422 121 1360 104 154 568 57 261 1541 807 319 76 1547 1126 1005 134 131 140 1641 100 364 79 105 1242 60 67 1008 632 593 262 1659 195 2973 1633.8200000000 94 2973 5 5 1633.1800000000 1634.0200000000 0.8400000000 222 7384 1.0000000000 1 1 1633.8200000000 185.4000000000 5 100 185.4000000000 False False 242 68 177 159 281 2974 1645.4600000000 94 2974 43 40 1644.9000000000 1645.8900000000 0.9900000000 228 1349 0.1754385964 20 57 1645.4500000000 358.9027572476 40 100 162.4000000000 False False 68 72 255 618 98 126 300 63 153 142 69 191 146 73 59 178 88 73 147 69 125 125 257 104 437 117 125 123 79 54 393 450 75 132 414 70 145 75 147 61 2975 1653.5200000000 94 2975 5 5 1653.3200000000 1653.5700000000 0.2500000000 232 7219 1.0000000000 2 3 1653.5700000000 166.4706364109 5 100 460.2000000000 False False 938 253 334 448 328 2976 1663.6700000000 94 2976 5 5 1663.5600000000 1664.0000000000 0.4400000000 236 1206 35.0000000000 1 1 1663.6700000000 438.6000000000 5 100 438.6000000000 False False 575 369 242 444 563 2977 1668.2600000000 94 2977 20 20 1666.5800000000 1669.5200000000 2.9400000000 236 1142 1.2857142857 13 14 1667.9800000000 136.6906588974 20 100 179.8000000000 False False 53 249 286 112 211 312 69 141 155 133 118 383 308 280 59 317 64 78 154 114 2978 1671.5200000000 94 2978 5 5 1671.3300000000 1671.8800000000 0.5500000000 237 7372 1.0000000000 1 2 1671.6000000000 133.3026744928 5 100 428.8000000000 False False 885 250 282 448 279 2979 1697.4600000000 94 2979 16 14 1696.9000000000 1698.1000000000 1.2000000000 247 7371 1.0000000000 1 1 1697.4600000000 99.7142857142 14 100 99.7142857142 False False 96 158 88 80 107 74 155 66 103 103 100 80 67 119 2980 1709.9900000000 94 2980 63 52 1709.2400000000 1711.3700000000 2.1300000000 251 7370 1.0000000000 1 2 1710.0000000000 109.8123442035 52 100 77.9807692307 False False 77 65 61 94 72 68 94 81 129 81 57 59 60 71 110 86 79 86 69 99 66 70 84 124 66 64 101 77 93 102 60 78 51 68 61 81 64 71 116 60 75 54 78 94 58 88 55 77 77 74 100 70 2981 1722.5000000000 94 2981 5 5 1722.4100000000 1722.7200000000 0.3100000000 256 1397 0.4000000000 6 75 1722.5800000000 1963.3090750959 5 100 2231.4000000000 False False 3862 1695 1415 1180 3005 2982 1747.7800000000 94 2982 6 5 1747.2400000000 1748.5300000000 1.2900000000 265 1775 2.0000000000 1 1 1747.7800000000 78.4000000000 5 40 78.4000000000 False False 83 85 64 81 79 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 2983 1791.4200000000 94 2983 6 6 1790.5900000000 1792.0100000000 1.4200000000 280 2179 0.6533333333 26 75 1791.4600000000 2132.8066294025 6 100 4942.1666666666 False False 7713 4806 4559 71 4554 7950 2984 1799.9500000000 94 2984 14 12 1799.6100000000 1800.3600000000 0.7500000000 283 7369 1.0000000000 1 1 1799.9500000000 70.2500000000 12 67 70.2500000000 False False 50 62 62 79 68 55 70 71 69 68 127 62 2985 1804.7200000000 94 2985 88 88 1802.9000000000 1806.7300000000 3.8300000000 284 2051 0.8278688524 111 122 1804.6200000000 187.1337870323 88 100 609.8636363636 False False 1096 1206 482 1361 233 940 110 424 729 176 204 1031 140 647 158 719 1426 1173 177 1386 1298 546 510 251 431 122 182 1010 180 475 109 924 510 544 1276 544 850 360 992 439 1222 236 383 522 329 142 573 390 210 1099 391 131 196 1381 357 561 1170 1279 1163 556 250 454 1117 97 200 1532 162 913 1142 890 636 476 306 1027 79 1276 188 217 1349 63 1144 164 917 169 319 112 165 642 2986 1813.8100000000 94 2986 122 83 1812.0200000000 1817.9300000000 5.9100000000 287 2013 11.0000000000 1 1 1813.8100000000 846.1204819277 83 100 846.1204819277 False False 651 377 405 1445 1605 723 1155 1056 790 874 1293 761 651 1132 77 1084 1208 1202 1062 1289 540 852 971 967 1112 938 1322 303 552 1006 53 1331 1194 397 814 421 1047 521 1023 292 953 1117 989 622 920 1546 1266 1127 1011 1090 593 1453 70 1367 1232 1026 66 183 244 519 1406 1366 947 1407 518 446 682 399 467 556 650 1456 61 731 1247 1060 1013 648 976 310 1073 854 65 2987 1835.7500000000 94 2987 5 5 1835.3500000000 1836.0200000000 0.6700000000 294 1829 0.7282608695 55 92 1835.6200000000 258.3230015256 5 100 513.4000000000 False False 994 405 348 127 693 2988 1840.2700000000 94 2988 39 32 1839.0500000000 1841.1900000000 2.1400000000 296 2643 24.0000000000 1 1 1840.2700000000 213.7187500000 32 100 213.7187500000 False False 61 69 65 76 1956 93 65 59 70 58 641 70 58 61 612 63 106 158 73 53 75 77 72 123 83 253 62 1299 59 60 83 126 2989 1848.3500000000 94 2989 5 5 1847.6600000000 1848.5700000000 0.9100000000 301 2500 0.7187500000 14 32 1848.2400000000 837.6142287879 5 100 1358.8000000000 False False 2445 785 852 567 2145 2990 1851.0500000000 94 2990 50 45 1849.6600000000 1851.8600000000 2.2000000000 301 2501 2.2800000000 14 25 1851.1100000000 1196.8336342076 45 100 425.8666666666 False False 340 64 57 140 145 385 71 68 1102 675 177 70 556 378 74 1741 1537 279 87 1666 63 1202 1371 126 64 153 64 285 1252 694 84 64 75 59 937 80 84 118 411 106 843 321 58 941 97 2991 1860.5000000000 94 2991 45 42 1859.5200000000 1861.1100000000 1.5900000000 304 2384 10.5000000000 5 6 1860.5200000000 321.5295606070 42 100 391.4047619047 False False 249 110 100 298 59 329 71 57 966 486 147 73 461 253 284 74 159 1437 1212 243 76 1342 947 1234 121 58 100 238 942 631 72 59 769 50 204 350 321 60 703 203 827 64 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 2992 1865.9500000000 94 2992 5 5 1865.7400000000 1865.9900000000 0.2500000000 305 2318 0.8727272727 62 110 1865.8400000000 492.4401504730 5 100 855.6000000000 False False 1018 886 485 703 1186 2993 1873.8000000000 94 2993 6 5 1873.5000000000 1873.9600000000 0.4600000000 308 3173 0.7380952380 36 42 1874.0400000000 150.4508792362 5 100 344.2000000000 False False 452 343 244 156 526 2994 1877.0400000000 94 2994 35 34 1876.3000000000 1877.7000000000 1.4000000000 308 3256 11.0000000000 1 1 1877.0400000000 245.0000000000 34 100 245.0000000000 False False 120 79 71 96 217 162 334 263 58 76 198 124 153 812 678 98 798 581 510 80 116 451 189 58 456 63 172 198 126 345 137 390 62 59 2995 1881.8800000000 94 2995 18 18 1881.2700000000 1882.2100000000 0.9400000000 311 3064 0.4814814814 64 81 1881.8200000000 359.4785306984 18 100 210.7777777777 False False 186 83 168 400 276 84 141 157 73 61 61 353 351 373 229 269 174 355 2996 1900.0000000000 94 2996 85 76 1899.2000000000 1900.6800000000 1.4800000000 314 7376 0.6666666666 2 3 1900.0000000000 113.8101883524 76 100 89.7236842105 False False 73 76 72 71 115 126 136 121 115 126 65 150 81 91 108 78 135 82 89 89 104 103 83 76 71 111 75 119 71 87 78 98 63 116 78 76 87 126 72 94 70 77 103 109 71 92 64 82 121 70 86 88 82 75 93 107 73 60 92 61 147 86 72 80 73 92 77 98 73 83 100 67 74 91 81 62 2997 1908.9800000000 94 2997 5 5 1908.7100000000 1909.5800000000 0.8700000000 315 3384 0.4444444444 30 36 1909.2200000000 174.6245861716 5 100 209.4000000000 False False 237 379 150 92 189 2998 1918.1600000000 94 2998 5 5 1917.0600000000 1918.6800000000 1.6200000000 316 2738 2.0000000000 1 1 1918.1600000000 112.6000000000 5 80 112.6000000000 False False 144 148 82 57 132 2999 1921.0400000000 94 2999 5 5 1920.2200000000 1921.1600000000 0.9400000000 316 2677 0.3111111111 19 45 1920.8000000000 116.6656352310 5 33 129.0000000000 False False 100 54 65 208 218 3000 1937.7000000000 94 3000 8 7 1937.0400000000 1938.0500000000 1.0100000000 326 7374 1.0000000000 1 1 1937.7000000000 92.8571428571 7 50 92.8571428571 False False 91 126 115 69 111 56 82 3001 1940.2400000000 94 3001 67 63 1939.0400000000 1940.7500000000 1.7100000000 326 2905 2.0000000000 1 1 1940.2400000000 212.2380952380 63 100 212.2380952380 False False 74 239 122 69 145 274 70 66 306 244 118 77 159 309 380 128 58 206 245 469 69 529 82 57 63 539 78 447 260 833 372 478 371 175 99 349 137 107 553 302 359 204 122 391 100 216 76 144 61 58 132 78 100 66 146 57 124 65 250 97 175 425 267 3002 1944.4200000000 94 3002 8 8 1944.1500000000 1945.1500000000 1.0000000000 327 3021 1.3333333333 5 6 1945.0900000000 138.2061642479 8 100 120.0000000000 False False 54 65 183 146 72 63 114 263 3003 1997.7900000000 94 3003 7 6 1997.0600000000 1998.2000000000 1.1400000000 341 7375 1.0000000000 1 1 1997.7900000000 67.6666666666 6 33 67.6666666666 False False 78 61 69 72 54 72 3004 2045.5500000000 94 3004 17 15 2045.1500000000 2046.9000000000 1.7500000000 359 7373 1.0000000000 1 1 2045.5500000000 68.2666666666 15 40 68.2666666666 False False 55 74 63 78 54 59 75 89 62 68 62 78 61 56 90 3005 2079.0800000000 94 3005 89 85 2077.9300000000 2080.3200000000 2.3900000000 374 3521 6.0000000000 1 1 2079.0800000000 504.5411764705 85 100 504.5411764705 False False 193 153 1083 258 1682 2254 276 375 2325 735 286 328 225 167 1855 81 246 384 439 251 276 101 398 271 361 759 449 150 104 814 807 234 442 279 480 116 305 130 732 177 299 84 387 548 235 147 288 2303 193 430 373 467 212 239 73 192 278 272 80 1115 100 162 98 2288 271 2139 1767 129 221 204 91 229 257 202 342 958 441 99 172 345 115 209 66 510 2275 3006 2136.4100000000 94 3006 15 12 2135.8400000000 2136.9200000000 1.0800000000 394 4423 7.0000000000 1 1 2136.4100000000 67.0000000000 12 83 67.0000000000 False False 53 61 57 56 59 71 77 106 53 67 85 59 3007 2142.3200000000 94 3007 70 70 2141.3300000000 2144.5800000000 3.2500000000 395 4300 0.9328859060 110 149 2142.3100000000 1040.1077696454 70 100 985.8285714285 False False 178 1329 226 2368 164 447 1060 736 352 2802 358 149 386 1856 2442 674 278 1942 87 581 664 2924 657 1331 227 333 2782 2309 2224 153 328 1375 3347 1800 2375 62 2664 732 375 95 1006 301 1752 633 607 788 1875 736 1734 1909 2320 214 161 1749 455 326 369 490 1495 230 114 466 242 126 1460 509 136 295 767 571 3008 2200.0700000000 94 3008 82 75 2198.8100000000 2201.1000000000 2.2900000000 411 7402 1.0000000000 1 1 2200.0700000000 99.9200000000 75 100 99.9200000000 False False 97 102 64 165 120 121 140 116 151 58 126 68 112 128 100 167 127 114 78 108 100 78 66 120 109 62 111 80 79 93 76 61 92 83 146 132 72 73 89 154 50 109 97 75 122 134 150 91 75 77 108 87 73 65 93 79 115 139 110 95 80 69 74 102 73 62 116 106 119 113 81 89 82 160 86 3009 2244.6700000000 94 3009 79 71 2242.3700000000 2245.7600000000 3.3900000000 427 4028 11.0000000000 1 1 2244.6700000000 203.1549295774 71 100 203.1549295774 False False 101 170 138 580 103 103 248 281 72 130 500 137 108 149 283 498 225 135 380 83 256 171 285 166 225 74 118 258 353 234 89 133 135 406 165 196 249 207 126 88 239 121 449 235 174 226 191 96 438 431 629 74 76 151 165 147 136 154 152 146 54 71 108 190 134 296 164 98 116 227 178 3010 2286.2700000000 94 3010 61 61 2284.6200000000 2289.1000000000 4.4800000000 438 4067 0.9178082191 57 146 2286.2100000000 868.6804796943 61 100 4085.9016393442 False False 4003 2645 3640 3491 6067 5099 6761 3149 2834 4569 7865 5902 3016 1630 4345 3443 7785 7810 2026 734 6716 3920 5194 2608 3005 2617 8020 3548 5572 999 6518 8219 6569 1719 2362 3207 7535 8404 7841 3594 1233 3085 3051 4363 622 3110 6120 2913 1813 888 1761 1540 5305 68 1865 2508 7632 2579 5298 754 7751 3011 2291.3500000000 94 3011 59 59 2290.1900000000 2293.3500000000 3.1600000000 438 4062 0.8023255813 67 86 2291.2600000000 1365.9033863504 59 100 428.2033898305 False False 363 170 206 229 451 309 813 225 162 269 1880 633 155 87 298 228 633 783 98 478 242 383 271 179 148 1076 236 387 77 442 979 504 112 140 176 827 1550 2016 249 77 200 200 264 187 687 165 148 68 105 79 530 76 130 170 1099 264 321 62 1968 3012 2301.7800000000 94 3012 11 9 2301.5100000000 2302.2400000000 0.7300000000 440 4647 0.3392857142 99 112 2301.7300000000 197.1690336762 9 100 128.8888888888 False False 78 157 71 67 153 204 75 119 236 3013 2621.5400000000 94 3013 103 88 2619.1600000000 2625.2100000000 6.0500000000 531 5089 97.0000000000 1 1 2621.5400000000 1045.9318181818 88 100 1045.9318181818 False False 960 965 510 903 1005 1538 1463 1422 1283 182 1722 1231 1376 1100 1460 571 656 1619 1544 1409 1160 536 1652 1461 1728 142 1509 598 1019 811 92 471 1708 274 1030 1691 617 1531 575 1007 1057 1661 350 1650 1211 1691 639 1444 1167 1172 1508 1626 1703 905 1216 369 1388 987 1178 456 420 509 770 1374 1661 1476 1497 1091 603 876 570 485 151 755 122 1184 1672 264 1242 1107 909 1467 565 1488 276 1744 1482 373 3014 2722.3300000000 94 3014 5 5 2721.7500000000 2722.8400000000 1.0900000000 562 4847 3.0000000000 1 1 2722.3300000000 100.2000000000 5 100 100.2000000000 False False 95 81 69 88 168 3015 2800.0000000000 94 3015 49 39 2799.0900000000 2801.0300000000 1.9400000000 578 7403 1.0000000000 1 1 2800.0000000000 80.0000000000 39 67 80.0000000000 False False 61 58 107 87 91 155 95 90 71 75 62 64 84 99 75 69 65 62 68 72 97 74 61 82 96 86 74 110 69 71 86 73 55 67 72 65 107 64 101 3016 2833.1800000000 94 3016 7 5 2832.9100000000 2833.5200000000 0.6100000000 585 5179 27.5000000000 2 2 2833.1800000000 100.0000000000 5 100 199.4000000000 False False 206 129 131 89 442 3017 3200.0000000000 94 3017 20 18 3199.1400000000 3200.9700000000 1.8300000000 663 5655 2.0000000000 1 1 3200.0000000000 68.9444444444 18 40 68.9444444444 False False 78 89 56 78 72 69 56 61 61 62 67 65 81 55 74 75 62 80 3018 3600.1900000000 94 3018 17 16 3599.2300000000 3600.9700000000 1.7400000000 769 5663 0.1351351351 31 37 3600.0000000000 154.3615273506 16 33 83.6875000000 False False 73 121 90 67 71 84 60 97 84 70 123 56 113 109 70 51 3019 988.7200000000 95 3019 31 28 988.1600000000 989.1700000000 1.0100000000 1 7070 1.0000000000 1 2 988.8200000000 104.6562163731 28 100 121.4285714285 False False 107 109 105 122 136 83 131 80 115 193 152 67 82 108 112 134 139 151 132 111 186 133 108 144 102 73 182 103 3020 1000.1900000000 95 3020 90 73 999.2700000000 1000.7000000000 1.4300000000 6 7401 1.0000000000 1 1 1000.1900000000 85.9726027397 73 100 85.9726027397 False False 84 51 68 85 64 97 145 111 94 91 87 79 74 113 85 141 111 73 132 75 97 89 64 94 88 72 82 69 72 75 92 68 72 80 98 64 108 70 79 80 74 77 74 79 76 84 78 81 82 73 128 94 72 89 77 77 103 127 67 77 61 74 65 94 177 70 77 112 80 84 71 72 77 3021 1014.0800000000 95 3021 31 24 1012.1300000000 1015.3100000000 3.1800000000 10 7400 1.0000000000 1 2 1014.4200000000 122.1602742072 24 67 80.8333333333 False False 85 64 66 81 73 110 78 169 100 78 98 83 73 54 89 59 100 79 54 53 62 97 67 68 3022 1026.2800000000 95 3022 18 18 1025.6600000000 1026.7700000000 1.1100000000 12 7399 1.0000000000 1 1 1026.2800000000 65.3333333333 18 50 65.3333333333 False False 64 74 61 73 60 81 56 63 55 58 60 68 71 57 74 69 74 58 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 3023 1031.4300000000 95 3023 94 94 1031.0000000000 1031.9100000000 0.9100000000 15 5 0.9473684210 11 19 1031.4200000000 252.0929849879 94 100 738.3297872340 False False 717 725 938 528 787 1204 1030 1021 1146 533 514 883 694 917 529 824 835 745 883 1140 908 620 690 845 814 367 535 1047 838 617 755 378 562 918 588 998 1058 774 621 697 1324 859 801 562 675 642 316 292 600 975 676 338 407 1137 992 797 702 735 682 244 559 1008 888 709 574 578 894 295 755 915 1234 662 265 807 630 781 570 622 630 662 367 899 1105 394 955 609 835 1005 791 392 439 1212 753 630 3024 1049.9500000000 95 3024 9 9 1049.4300000000 1050.4100000000 0.9800000000 20 7407 1.0000000000 1 1 1049.9500000000 60.5555555555 9 50 60.5555555555 False False 58 64 57 60 59 68 65 56 58 3025 1060.6200000000 95 3025 5 5 1060.5900000000 1060.8100000000 0.2200000000 21 27 0.6956521739 26 46 1060.6400000000 906.2731379319 5 100 3199.8000000000 False False 2807 3008 3281 2255 4648 3026 1088.9800000000 95 3026 98 61 1084.3600000000 1092.2300000000 7.8700000000 27 76 4.0000000000 1 1 1088.9800000000 126.7049180327 61 100 126.7049180327 False False 67 89 167 94 146 107 433 86 182 117 84 100 138 160 161 117 164 115 146 96 202 158 250 107 107 94 98 64 97 194 104 94 131 86 64 183 99 150 172 71 60 87 95 69 61 110 110 73 128 78 65 57 102 222 90 118 463 124 86 148 89 3027 1103.5600000000 95 3027 28 22 1102.8400000000 1104.4600000000 1.6200000000 30 7406 1.0000000000 2 2 1103.6200000000 100.0000000000 22 83 72.9545454545 False False 61 53 86 54 67 74 65 61 59 55 97 60 103 65 66 111 76 76 94 67 62 93 3028 1135.0300000000 95 3028 101 90 1133.6600000000 1136.3400000000 2.6800000000 36 7409 0.6666666666 2 3 1135.0800000000 126.5693188611 90 100 182.4111111111 False False 178 134 136 189 225 193 140 153 195 252 135 226 111 171 179 177 170 282 145 301 229 149 276 157 131 120 287 186 260 166 212 97 269 71 176 125 197 92 68 221 272 117 180 214 186 80 56 276 285 144 97 251 223 199 95 157 178 81 154 141 163 140 204 129 315 156 162 174 221 197 181 155 226 281 164 286 112 147 314 139 257 170 139 260 197 233 95 247 120 266 3029 1140.7500000000 95 3029 5 5 1139.9800000000 1141.4300000000 1.4500000000 38 106 1.0000000000 12 43 1140.7500000000 582.8925524681 5 100 2400.0000000000 False False 2862 1938 2479 665 4056 3030 1178.1600000000 95 3030 34 31 1177.0100000000 1179.2700000000 2.2600000000 49 114 0.7333333333 28 30 1178.2800000000 656.9820142428 31 100 362.4516129032 False False 590 53 346 656 99 586 248 92 134 376 504 540 423 71 732 684 611 570 477 51 632 493 262 192 63 463 707 100 277 140 64 3031 1187.8300000000 95 3031 58 45 1186.9900000000 1188.7900000000 1.8000000000 51 7408 1.0000000000 1 1 1187.8300000000 76.7333333333 45 83 76.7333333333 False False 61 71 97 80 71 67 216 84 94 73 70 80 99 75 55 56 70 67 84 75 79 59 77 91 58 55 80 52 75 70 99 62 76 80 68 67 62 61 64 88 83 73 67 64 98 3032 1199.8100000000 95 3032 131 93 1197.2300000000 1200.6100000000 3.3800000000 53 7404 1.0000000000 1 1 1199.8100000000 177.0967741935 93 100 177.0967741935 False False 85 122 170 146 374 246 353 365 119 101 227 144 340 120 251 325 164 226 300 208 105 158 293 187 121 103 232 110 118 191 148 160 176 105 72 70 83 112 108 198 243 156 117 77 167 176 206 135 346 188 176 173 190 209 214 166 101 72 159 149 246 226 136 124 167 143 156 162 193 330 102 225 119 82 226 153 185 103 147 133 294 238 297 361 143 132 177 138 118 119 186 166 87 3033 1253.9100000000 95 3033 9 7 1253.4600000000 1254.3500000000 0.8900000000 71 7405 1.0000000000 1 1 1253.9100000000 71.8571428571 7 50 71.8571428571 False False 81 70 85 80 63 56 68 3034 1259.4900000000 95 3034 24 20 1258.7400000000 1260.1200000000 1.3800000000 72 6000 1.3333333333 2 3 1259.4800000000 114.6068844447 20 100 85.8500000000 False False 68 55 62 63 163 65 61 76 105 51 174 62 59 68 56 70 82 78 73 226 3035 1263.2800000000 95 3035 37 31 1262.4200000000 1264.0400000000 1.6200000000 73 5382 6.0000000000 1 1 1263.2800000000 106.0000000000 31 100 106.0000000000 False False 97 77 130 83 66 155 177 176 116 63 64 68 113 75 73 135 167 85 163 102 89 102 154 61 94 126 123 60 95 119 78 3036 1274.9000000000 95 3036 6 5 1274.5600000000 1275.3000000000 0.7400000000 77 225 1.0000000000 2 3 1274.9000000000 105.9045434152 5 100 96.0000000000 False False 123 92 68 101 96 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 3037 1292.7000000000 95 3037 7 5 1292.1800000000 1293.0100000000 0.8300000000 84 6012 0.5000000000 17 18 1292.7900000000 112.2476597179 5 33 124.8000000000 False False 85 64 69 143 263 3038 1296.2600000000 95 3038 29 28 1295.6500000000 1296.9900000000 1.3400000000 85 311 0.3928571428 13 28 1296.2800000000 434.9300452127 28 100 300.9642857142 False False 525 64 80 217 559 70 480 193 114 482 413 434 310 64 579 280 452 421 252 434 415 196 161 407 329 170 230 96 3039 1302.0700000000 95 3039 5 5 1301.8900000000 1302.2900000000 0.4000000000 89 351 0.6666666666 1 12 1302.0100000000 201.9562023438 5 100 363.0000000000 False False 556 338 276 232 413 3040 1335.5800000000 95 3040 5 5 1335.5000000000 1335.7100000000 0.2100000000 103 404 0.8923076923 42 65 1335.6200000000 260.5239484401 5 100 732.2000000000 False False 1041 723 663 433 801 3041 1419.2000000000 95 3041 58 56 1418.0300000000 1419.6100000000 1.5800000000 135 7392 1.0000000000 1 2 1419.1500000000 109.0560073387 56 83 123.3035714285 False False 67 103 119 68 66 112 176 180 227 71 182 78 173 181 208 217 83 124 108 83 167 130 74 82 98 118 148 114 109 196 75 176 79 115 115 99 156 131 181 133 144 96 126 141 155 96 114 172 79 90 68 60 156 81 139 66 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 3042 1447.8000000000 95 3042 21 18 1447.4100000000 1448.6300000000 1.2200000000 145 5412 0.2222222222 3 9 1447.7300000000 139.7162464588 18 100 134.3333333333 False False 54 177 132 170 125 107 181 170 195 57 67 161 153 176 194 52 166 81 3043 1455.4500000000 95 3043 22 21 1455.0500000000 1455.9900000000 0.9400000000 149 7393 1.0000000000 1 1 1455.4500000000 66.3809523809 21 60 66.3809523809 False False 70 61 81 86 80 55 58 55 62 51 63 75 75 69 67 70 65 72 61 59 59 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 3044 1462.8800000000 95 3044 70 66 1461.9800000000 1464.2900000000 2.3100000000 150 549 0.8225806451 56 62 1462.7000000000 2171.6316489193 66 100 660.3636363636 False False 78 253 3246 1014 1014 3922 209 3705 245 615 128 1579 645 789 118 469 83 195 314 1679 300 407 909 102 941 637 692 88 271 1482 292 700 851 337 196 93 172 761 538 391 51 343 76 676 503 753 66 1512 69 317 1176 104 1217 2466 275 182 100 105 172 83 65 109 270 67 180 2187 3045 1477.4800000000 95 3045 89 85 1476.7200000000 1478.4300000000 1.7100000000 156 773 57.0000000000 1 1 1477.4800000000 433.9647058823 85 100 433.9647058823 False False 970 551 521 257 123 1170 576 892 190 331 121 59 1434 103 467 436 117 227 1296 512 888 318 305 158 90 347 508 409 99 580 263 262 649 369 789 554 341 181 485 84 522 208 381 168 961 373 77 116 601 298 222 547 261 208 138 499 175 351 361 440 478 57 107 1559 123 754 422 700 667 761 136 766 116 1023 57 191 1166 650 186 811 274 436 127 92 289 3046 1500.0000000000 95 3046 95 94 1499.6500000000 1500.4900000000 0.8400000000 162 5436 19.0000000000 1 1 1500.0000000000 270.2659574468 94 100 270.2659574468 False False 295 291 265 183 181 386 383 345 454 288 238 344 165 437 211 338 353 298 389 393 342 224 268 299 298 176 246 317 226 190 347 198 210 275 172 250 313 248 367 209 339 350 178 244 254 271 189 216 303 240 211 110 226 306 286 254 326 238 222 126 236 357 257 280 229 327 304 135 208 312 463 251 198 302 234 266 231 342 171 273 251 270 299 362 344 178 327 273 237 161 207 317 262 240 3047 1508.2800000000 95 3047 7 6 1507.1700000000 1509.0000000000 1.8300000000 165 7394 1.0000000000 1 1 1508.2800000000 83.8333333333 6 80 83.8333333333 False False 95 54 89 88 76 101 3048 1513.7900000000 95 3048 6 5 1513.4400000000 1514.3000000000 0.8600000000 166 670 3.5000000000 1 2 1513.8300000000 113.1189562902 5 100 153.8000000000 False False 263 283 75 76 72 3049 1521.9700000000 95 3049 27 18 1521.4900000000 1523.3600000000 1.8700000000 170 7389 1.0000000000 1 1 1521.9700000000 70.8333333333 18 100 70.8333333333 False False 55 58 71 76 76 75 73 85 82 52 77 79 57 82 93 63 61 60 3050 1524.6200000000 95 3050 5 5 1524.3100000000 1525.1000000000 0.7900000000 170 7390 0.3333333333 2 6 1524.5900000000 219.9522378113 5 100 570.2000000000 False False 687 1129 235 443 357 3051 1528.6100000000 95 3051 93 80 1527.8400000000 1529.7200000000 1.8800000000 171 869 24.0000000000 1 1 1528.6100000000 187.4250000000 80 100 187.4250000000 False False 207 189 71 192 103 215 68 210 210 249 155 128 208 120 128 239 143 231 293 363 87 164 195 281 373 195 64 124 293 63 205 247 164 168 211 540 290 132 107 272 444 259 158 125 77 199 459 204 241 208 135 95 184 391 205 86 67 83 255 60 148 340 112 124 164 158 58 144 74 131 177 273 268 142 134 191 83 230 119 92 3052 1539.4000000000 95 3052 5 5 1539.2700000000 1539.6600000000 0.3900000000 174 5440 0.6666666666 3 3 1539.5400000000 100.0000000000 5 80 79.0000000000 False False 52 119 70 84 70 3053 1542.0400000000 95 3053 7 5 1541.2900000000 1543.0000000000 1.7100000000 177 6751 4.0000000000 1 1 1542.0400000000 123.4000000000 5 100 123.4000000000 False False 169 108 94 76 170 3054 1554.1900000000 95 3054 65 58 1553.4100000000 1554.7300000000 1.3200000000 184 817 0.3333333333 12 15 1554.2800000000 198.4363317282 58 100 131.7586206896 False False 78 97 80 753 104 121 96 74 183 113 81 70 79 115 56 70 469 100 79 56 377 147 99 87 120 86 92 153 65 96 85 70 69 149 80 108 79 69 121 96 70 125 60 84 114 59 60 114 108 355 58 74 696 67 129 81 142 124 3055 1560.4500000000 95 3055 5 5 1560.2000000000 1560.5700000000 0.3700000000 187 7391 1.0000000000 1 1 1560.4500000000 111.0000000000 5 100 111.0000000000 False False 204 85 79 77 110 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 3056 1568.1400000000 95 3056 80 78 1567.2700000000 1568.6100000000 1.3400000000 189 836 0.1351351351 11 37 1568.1200000000 1141.2537956991 78 100 306.4615384615 False False 680 55 231 147 68 180 544 214 311 532 125 262 609 85 776 120 80 490 974 117 404 104 151 63 686 103 293 100 115 79 730 117 68 595 103 78 76 67 285 55 762 419 333 134 67 846 379 296 59 61 586 76 115 80 492 141 60 71 334 64 1278 55 245 256 96 376 432 236 954 333 189 323 387 657 372 210 510 748 3057 1571.6800000000 95 3057 36 31 1570.5500000000 1572.3600000000 1.8100000000 191 1105 5.0000000000 1 1 1571.6800000000 158.0000000000 31 100 158.0000000000 False False 82 96 107 86 163 729 91 119 220 106 96 290 71 316 79 57 114 92 70 74 69 176 130 116 53 74 277 550 112 153 130 3058 1583.7600000000 95 3058 15 13 1582.8100000000 1584.1000000000 1.2900000000 197 1042 2.0000000000 1 1 1583.7600000000 79.7692307692 13 83 79.7692307692 False False 76 98 98 89 70 79 57 73 95 63 77 101 61 3059 1599.3800000000 95 3059 27 25 1598.6400000000 1600.1000000000 1.4600000000 206 7397 1.0000000000 1 1 1599.3800000000 73.4400000000 25 83 73.4400000000 False False 69 85 67 85 94 50 62 61 70 67 92 60 85 73 54 62 74 163 56 66 57 78 62 66 78 3060 1601.9400000000 95 3060 18 13 1600.9400000000 1602.7500000000 1.8100000000 206 940 0.8000000000 10 10 1601.6900000000 100.0000000000 13 100 120.0769230769 False False 96 95 110 85 140 156 172 127 164 74 142 115 85 3061 1612.6800000000 95 3061 54 52 1611.8300000000 1614.2500000000 2.4200000000 210 980 1.1111111111 1 9 1612.4900000000 727.9489561274 52 100 320.2500000000 False False 618 85 52 142 295 750 170 129 143 1164 866 134 123 268 331 87 187 99 132 308 411 89 283 302 84 338 412 427 110 58 443 940 904 72 71 96 114 106 132 1032 76 118 72 827 69 94 756 528 352 63 1070 121 3062 1629.1300000000 95 3062 49 48 1628.3700000000 1629.9900000000 1.6200000000 220 1259 0.8400000000 50 125 1629.1000000000 2603.0582375160 48 100 2722.4583333333 False False 3881 844 685 5382 5819 3155 728 7557 6700 2270 137 598 7425 351 131 181 663 3002 262 1370 8537 4374 1790 284 8162 5821 5473 125 679 679 67 607 8725 498 111 1922 404 469 6526 357 183 356 5367 3490 3107 1456 8961 1007 3063 1632.5400000000 95 3063 50 43 1631.7700000000 1633.7200000000 1.9500000000 221 7398 1.0000000000 1 1 1632.5400000000 176.0232558139 43 100 176.0232558139 False False 65 61 114 113 112 1241 132 87 143 92 94 592 167 79 109 587 205 105 74 103 115 140 124 73 87 67 84 163 158 80 109 114 95 64 121 72 142 461 123 639 76 62 125 3064 1645.4400000000 95 3064 78 75 1644.7400000000 1646.0800000000 1.3400000000 228 1349 0.1754385964 6 57 1645.4500000000 1684.7260781338 75 100 538.8533333333 False False 298 284 59 1157 68 155 5122 512 513 1324 254 143 247 617 723 211 230 237 235 166 856 1155 449 245 62 1501 103 410 411 790 220 170 194 526 124 614 198 1143 413 479 149 100 147 1908 540 571 479 402 232 1857 182 2075 108 175 117 231 120 108 356 184 107 234 105 1109 254 3255 83 207 662 275 295 195 683 237 54 3065 1663.6400000000 95 3065 6 5 1663.3900000000 1664.5700000000 1.1800000000 236 1226 40.0000000000 1 1 1663.6400000000 206.2000000000 5 100 206.2000000000 False False 249 164 137 207 274 3066 1667.5400000000 95 3066 32 28 1666.4800000000 1669.4200000000 2.9400000000 236 1142 1.2857142857 7 14 1667.9800000000 450.1450556770 28 100 397.3928571428 False False 723 948 60 374 71 104 599 897 156 61 383 88 59 463 356 318 1125 1015 811 223 888 78 60 63 77 220 592 315 3067 1700.6900000000 95 3067 5 5 1700.4500000000 1700.8000000000 0.3500000000 248 7395 1.0000000000 1 2 1700.7400000000 103.1372175136 5 100 96.4000000000 False False 118 115 78 66 105 3068 1711.1200000000 95 3068 109 87 1710.0400000000 1712.4400000000 2.4000000000 251 7396 1.0000000000 1 1 1711.1200000000 152.2643678160 87 100 152.2643678160 False False 181 138 152 91 234 144 168 173 207 174 242 82 172 159 189 124 169 225 233 95 127 217 107 201 154 188 151 79 87 178 149 167 139 140 182 69 267 221 107 195 161 257 107 92 184 191 69 76 214 93 261 136 82 114 138 119 150 141 133 141 161 60 69 153 233 127 110 134 108 154 196 76 143 112 124 216 202 243 146 143 193 86 165 69 259 80 149 3069 1722.4800000000 95 3069 6 6 1721.7600000000 1722.7200000000 0.9600000000 256 1397 0.4000000000 8 75 1722.5800000000 1442.8370975216 6 100 1403.6666666666 False False 2916 1313 1055 58 849 2231 3070 1734.0200000000 95 3070 7 5 1733.5900000000 1734.4900000000 0.9000000000 259 1806 0.3157894736 18 19 1734.4200000000 128.3413872701 5 100 185.6000000000 False False 348 126 138 94 222 3071 1742.9700000000 95 3071 5 5 1742.9200000000 1743.2100000000 0.2900000000 262 1717 0.8333333333 5 24 1743.0400000000 368.7576711995 5 100 715.0000000000 False False 1357 663 432 307 816 3072 1750.5300000000 95 3072 5 5 1750.3000000000 1750.6200000000 0.3200000000 266 7569 1.0000000000 1 1 1750.5300000000 432.2000000000 5 100 432.2000000000 False False 799 425 399 102 436 3073 1754.6900000000 95 3073 28 25 1753.8900000000 1755.3700000000 1.4800000000 269 1677 0.5000000000 8 12 1754.9400000000 191.3106205866 25 100 90.9200000000 False False 72 72 70 163 89 63 105 106 65 89 62 64 89 65 59 61 134 108 60 94 200 117 75 77 114 3074 1791.3600000000 95 3074 32 27 1790.2000000000 1793.9900000000 3.7900000000 280 2227 47.0000000000 1 1 1791.3600000000 3118.2592592592 27 100 3118.2592592592 False False 104 70 133 121 21155 75 93 86 13724 12948 62 59 75 70 118 157 118 87 70 158 59 12643 21726 67 74 82 59 3075 1799.8000000000 95 3075 94 94 1799.4400000000 1800.1100000000 0.6700000000 283 7570 1.0000000000 2 2 1799.8000000000 100.0000000000 94 100 256.4574468085 False False 197 180 136 136 179 248 412 346 309 413 315 242 320 316 201 253 277 182 539 276 222 140 275 330 294 392 322 440 151 134 187 227 137 240 76 167 230 128 310 109 449 268 225 160 258 480 319 375 232 213 233 294 187 392 446 507 256 261 151 299 85 227 196 214 113 217 228 273 267 350 310 245 353 179 137 153 163 217 112 176 354 210 334 577 245 265 174 339 126 252 128 500 263 132 3076 1804.6800000000 95 3076 88 88 1803.1200000000 1806.0800000000 2.9600000000 284 2051 0.8278688524 34 122 1804.6200000000 2327.7879202026 88 100 7611.8750000000 False False 13967 14884 5770 17431 2859 11776 1394 5080 9177 1854 2559 12381 1462 7872 2157 9036 17690 14318 2166 18025 15395 7600 6784 2931 5341 1319 2036 12362 1960 6234 1306 11991 6668 7057 17003 6631 10663 4333 12185 5667 15715 3043 4511 6366 3878 1961 7234 5119 2511 12638 4714 1769 2249 15956 4210 7382 15297 15910 13045 6834 3310 5753 14155 1286 2735 19129 2427 11338 14897 10836 8492 6237 4245 12615 840 15331 2282 2457 16727 768 14592 1881 11600 2206 4511 1453 2116 7960 3077 1813.6600000000 95 3077 87 87 1812.0900000000 1814.2800000000 2.1900000000 287 1895 9.0000000000 4 6 1813.6500000000 161.1507047713 87 100 3121.7356321839 False False 2473 1729 1631 4306 5566 3075 5533 3327 3298 258 3495 5021 3515 2729 5416 266 4199 5498 3494 4328 4962 2069 3554 3353 3333 257 3454 3735 4964 1173 216 2219 3508 155 5265 5225 1460 4412 1667 3262 2109 3950 1168 3753 3400 3276 2431 3626 5740 5920 3298 3382 3266 2301 5090 143 5653 4950 4221 197 738 965 2143 5987 5084 4176 5868 2016 1743 2619 1628 1863 83 2121 2608 5745 513 2771 5202 4405 3323 2645 3925 1355 3243 3385 163 3078 1816.4800000000 95 3078 31 31 1815.2500000000 1817.8500000000 2.6000000000 287 1897 2.0000000000 1 2 1816.4800000000 155.8852344794 31 100 3546.1290322580 False False 2925 5272 5338 2608 1005 3977 4908 5068 3121 2395 2547 3088 4571 3283 2596 1916 3941 2764 1067 5464 5851 2827 3209 2866 4380 5326 2659 4324 5766 1688 3180 3079 1835.5800000000 95 3079 5 5 1835.4600000000 1835.6800000000 0.2200000000 294 1829 0.7282608695 9 92 1835.6200000000 1540.2487178763 5 100 3012.6000000000 False False 5787 2312 2069 819 4076 3080 1840.1700000000 95 3080 57 45 1839.2300000000 1841.1900000000 1.9600000000 296 2636 22.0000000000 1 1 1840.1700000000 593.8888888888 45 100 593.8888888888 False False 64 71 82 111 84 9548 121 109 78 80 74 83 78 66 85 2968 89 87 83 2850 116 101 186 70 296 136 71 67 147 115 52 70 123 206 85 102 71 1032 73 69 6203 80 107 144 192 3081 1848.2400000000 95 3081 6 6 1847.4400000000 1848.8800000000 1.4400000000 301 2529 10.5000000000 2 2 1848.2900000000 100.0000000000 6 100 175.0000000000 False False 365 106 113 64 93 309 3082 1851.4600000000 95 3082 44 39 1850.0700000000 1851.9700000000 1.9000000000 301 2541 5.6000000000 5 5 1851.3000000000 113.3717637448 39 100 233.9487179487 False False 156 73 63 110 69 105 124 459 400 78 222 66 148 57 776 661 133 755 519 608 84 75 103 556 333 72 59 508 66 76 61 71 83 231 119 375 154 65 451 3083 1856.6100000000 95 3083 18 15 1856.0700000000 1857.3200000000 1.2500000000 303 6096 0.6666666666 3 3 1856.6100000000 100.0000000000 15 83 74.2666666666 False False 62 83 67 70 63 70 70 82 61 64 98 76 84 60 104 3084 1860.6900000000 95 3084 28 27 1860.0900000000 1861.3100000000 1.2200000000 304 2429 21.0000000000 1 1 1860.6900000000 296.5925925925 27 100 296.5925925925 False False 142 69 120 124 478 244 85 204 117 122 78 826 671 81 748 516 721 104 526 361 436 104 150 168 345 91 377 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 3085 1865.8500000000 95 3085 8 8 1865.7600000000 1867.2500000000 1.4900000000 305 2318 0.8727272727 69 110 1865.8400000000 593.9594939580 8 100 674.0000000000 False False 62 54 1200 1077 604 73 874 1448 3086 1874.0600000000 95 3086 6 6 1873.7400000000 1874.8700000000 1.1300000000 308 3173 0.7380952380 20 42 1874.0400000000 432.6745619723 6 100 1108.8333333333 False False 1714 1306 927 85 648 1973 3087 1877.0200000000 95 3087 27 26 1875.8500000000 1877.8500000000 2.0000000000 308 3241 6.0000000000 1 1 1877.0200000000 236.0384615384 26 100 236.0384615384 False False 70 63 83 137 326 182 65 171 128 635 580 74 678 492 408 76 57 95 375 118 402 137 50 287 69 379 3088 1881.8000000000 95 3088 28 28 1881.3000000000 1882.2600000000 0.9600000000 311 3109 23.0000000000 1 1 1881.8000000000 210.2142857142 28 100 210.2142857142 False False 251 79 51 69 233 506 401 105 154 68 231 69 84 99 90 64 76 504 482 536 53 346 56 388 259 54 515 63 3089 1893.5000000000 95 3089 5 5 1893.2800000000 1893.8700000000 0.5900000000 313 3294 0.3181818181 43 44 1893.5600000000 100.0000000000 5 33 95.8000000000 False False 90 56 54 153 126 3090 1900.0000000000 95 3090 94 94 1899.6700000000 1900.4000000000 0.7300000000 314 5485 0.9500000000 34 40 1900.0000000000 236.1643884811 94 100 756.2234042553 False False 749 694 529 575 512 1041 1050 994 1092 1013 634 1009 683 1075 642 876 978 739 1227 1153 864 555 927 826 974 500 821 1035 578 455 850 614 539 760 373 713 715 647 776 516 1055 1007 684 615 837 998 635 475 692 684 600 332 579 990 1026 1087 798 676 633 380 614 871 738 786 529 778 718 385 600 936 1208 756 503 672 620 614 671 782 472 663 898 786 923 1193 951 606 797 843 534 587 468 1172 733 592 3091 1918.2000000000 95 3091 5 5 1917.9300000000 1918.6800000000 0.7500000000 316 7567 1.0000000000 1 1 1918.2000000000 193.4000000000 5 100 193.4000000000 False False 243 209 154 87 274 3092 1932.4900000000 95 3092 9 9 1932.2400000000 1933.0700000000 0.8300000000 323 7568 1.0000000000 1 1 1932.4900000000 68.2222222222 9 33 68.2222222222 False False 56 82 69 65 81 63 53 68 77 3093 1937.3000000000 95 3093 20 20 1936.7500000000 1937.7600000000 1.0100000000 326 2816 0.2380952380 11 21 1937.3600000000 385.1127389178 20 100 248.4000000000 False False 257 429 444 265 233 404 110 94 142 97 581 288 251 85 213 402 76 116 250 231 3094 1940.2600000000 95 3094 80 79 1938.8800000000 1940.7500000000 1.8700000000 326 2880 4.0000000000 1 1 1940.2600000000 687.4683544303 79 100 687.4683544303 False False 192 205 203 626 524 400 719 1121 289 140 683 582 613 324 717 107 111 1042 1284 443 143 296 859 1016 1802 156 1999 174 297 123 187 2284 337 1854 114 1022 193 3249 156 1513 144 1944 1289 869 406 1379 692 409 2175 1288 1445 904 479 165 1671 104 163 428 850 387 523 199 184 561 164 137 478 276 633 110 507 299 204 946 287 658 199 1639 1016 3095 1946.2300000000 95 3095 31 30 1944.0500000000 1947.2800000000 3.2300000000 327 3008 0.3750000000 16 24 1945.1400000000 301.2420026572 30 100 175.3000000000 False False 186 465 231 264 71 80 178 123 81 366 65 70 292 51 63 260 178 221 162 121 102 70 64 109 79 67 320 646 79 195 3096 1959.7100000000 95 3096 60 55 1958.7600000000 1960.4300000000 1.6700000000 332 5954 2.0000000000 1 1 1959.7100000000 100.4363636363 55 100 100.4363636363 False False 59 76 136 58 197 72 121 322 87 59 119 140 120 64 89 84 67 100 100 63 108 114 76 60 110 145 90 56 83 140 110 94 63 107 58 144 70 59 84 112 78 79 74 77 121 134 163 69 75 75 201 65 97 109 91 3097 1964.4400000000 95 3097 13 13 1963.8300000000 1964.9600000000 1.1300000000 334 3701 0.1111111111 23 27 1964.4600000000 116.3141742877 13 100 69.5384615384 False False 94 67 54 85 82 66 71 72 79 60 60 55 59 3098 1984.1200000000 95 3098 5 5 1983.8000000000 1984.2800000000 0.4800000000 338 3788 21.0000000000 1 1 1984.1200000000 335.8000000000 5 100 335.8000000000 False False 493 344 159 188 495 3099 1987.8800000000 95 3099 15 13 1986.8600000000 1989.7300000000 2.8700000000 338 3745 0.2000000000 25 25 1987.3800000000 119.7503230118 13 83 70.6923076923 False False 64 63 104 65 71 76 83 60 63 58 83 68 61 3100 1997.4300000000 95 3100 83 78 1996.3800000000 1998.3600000000 1.9800000000 341 3855 21.0000000000 3 3 1997.3400000000 100.0000000000 78 100 229.2179487179 False False 102 246 444 268 238 127 319 350 137 254 833 263 103 208 201 623 231 153 395 129 291 334 241 87 270 312 85 103 105 241 228 69 195 227 127 110 483 216 112 371 220 105 301 243 434 396 190 207 108 171 331 412 591 95 74 275 263 223 87 261 107 115 148 127 228 94 177 101 200 341 100 231 198 86 94 102 360 252 3101 2027.5900000000 95 3101 5 5 2027.3400000000 2028.0700000000 0.7300000000 352 7566 1.0000000000 1 1 2027.5900000000 135.8000000000 5 80 135.8000000000 False False 137 190 106 60 186 3102 2046.0500000000 95 3102 95 94 2045.0700000000 2047.5200000000 2.4500000000 359 3419 0.8500000000 14 20 2046.0000000000 175.7181537313 94 100 498.7978723404 False False 602 519 245 363 341 919 610 713 686 1250 470 769 243 715 506 679 718 441 745 772 337 459 702 377 589 394 727 385 423 295 663 377 246 505 224 596 461 422 513 243 883 843 294 501 567 793 241 337 423 496 259 164 290 701 349 825 572 273 478 146 442 316 481 531 394 526 505 148 274 586 758 596 330 509 314 296 550 588 188 467 659 356 499 1156 839 432 566 450 294 449 235 769 307 398 3103 2079.0900000000 95 3103 87 87 2078.3500000000 2080.6000000000 2.2500000000 374 3503 35.0000000000 1 2 2079.0900000000 148.2291716520 87 100 931.8390804597 False False 448 345 1802 536 2675 3582 529 859 3594 1861 632 801 430 360 3134 163 465 815 908 626 626 251 859 647 832 1741 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1963 738 697 940 2110 861 1982 2153 2537 269 201 1916 532 389 374 572 1670 255 67 136 542 292 124 1709 547 146 350 927 662 3107 2192.2900000000 95 3107 5 5 2191.8500000000 2192.4500000000 0.6000000000 409 7575 1.0000000000 1 1 2192.2900000000 411.4000000000 5 80 411.4000000000 False False 73 153 667 776 388 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3108 2200.0000000000 95 3108 94 94 2199.5200000000 2200.4800000000 0.9600000000 411 5530 1.0000000000 33 47 2200.0000000000 347.0110397524 94 100 903.5638297872 False False 898 996 484 723 498 1389 1124 1192 1431 1169 663 1665 613 1305 789 1032 1377 1038 1437 1436 1168 659 1116 1022 1062 717 864 1192 724 388 1163 632 625 954 410 941 732 691 873 714 1511 1416 686 740 974 1321 678 467 837 958 628 344 753 1068 1143 1441 1091 779 690 370 695 1094 888 832 646 1057 988 323 658 1179 1374 928 538 926 707 736 881 974 321 802 803 921 987 1446 1213 684 979 879 622 620 527 1537 801 568 3109 2244.3700000000 95 3109 91 91 2241.8700000000 2245.8000000000 3.9300000000 427 4011 3.0000000000 1 1 2244.3700000000 845.8461538461 91 100 845.8461538461 False False 712 974 577 1571 520 1273 768 927 1173 1667 729 1119 601 908 893 812 1171 1488 967 1196 1274 600 1063 683 1066 699 881 671 1049 315 1009 416 516 893 240 1265 962 616 796 550 1178 1220 780 746 971 1145 504 397 627 895 543 1190 855 695 1134 874 602 757 1466 1253 1762 761 611 709 763 310 1055 973 821 340 940 690 620 776 753 201 685 943 727 488 1490 1129 589 1149 745 412 544 221 1005 752 566 3110 2286.1800000000 95 3110 60 60 2284.7400000000 2288.7700000000 4.0300000000 438 4067 0.9178082191 35 146 2286.2100000000 1725.6444243138 60 100 8259.8666666666 False False 8349 5127 7466 7423 12354 10405 13490 6386 5454 9499 14931 11748 6127 3332 8913 7093 15009 15407 4217 1404 13336 8014 10263 5355 5903 5292 16631 7199 11093 2019 13270 15232 12902 3556 5278 6504 15355 14064 14082 7280 2636 6070 6007 8406 1202 6570 12481 5919 3651 1844 3564 3153 10844 3839 4928 15101 5317 10758 1545 14995 3111 2291.5100000000 95 3111 51 50 2290.6900000000 2293.3500000000 2.6600000000 438 4122 28.0000000000 1 1 2291.5100000000 297.6000000000 50 100 297.6000000000 False False 220 110 136 129 256 180 516 108 107 156 1127 389 97 144 119 402 477 305 100 237 154 108 108 639 129 260 262 600 331 89 95 100 479 953 1186 120 71 116 134 134 117 416 90 100 325 97 702 143 183 1324 3112 2301.7800000000 95 3112 11 11 2301.4000000000 2302.6800000000 1.2800000000 440 4647 0.3392857142 97 112 2301.7300000000 245.8959534932 11 100 136.5454545454 False False 115 200 72 52 52 199 240 76 91 146 259 3113 2359.5800000000 95 3113 71 65 2358.8100000000 2360.9800000000 2.1700000000 463 4803 5.0000000000 1 1 2359.5800000000 108.5538461538 65 100 108.5538461538 False False 133 55 261 106 62 130 93 69 124 181 64 83 99 133 178 170 154 126 191 93 92 81 89 63 85 163 67 97 121 158 75 82 99 149 92 64 116 173 267 85 93 65 85 131 119 91 60 73 65 94 122 64 90 60 126 89 56 120 61 57 165 83 197 86 81 3114 2409.1600000000 95 3114 6 6 2408.8500000000 2409.4300000000 0.5800000000 481 4537 0.6666666666 6 6 2409.0400000000 100.0000000000 6 100 131.5000000000 False False 140 160 110 68 83 228 3115 2571.7600000000 95 3115 7 7 2571.4500000000 2572.6400000000 1.1900000000 524 4970 0.3076923076 11 26 2571.9200000000 117.7057768540 7 50 77.0000000000 False False 56 115 79 62 77 71 79 3116 2604.9300000000 95 3116 74 67 2603.3800000000 2606.8900000000 3.5100000000 530 6165 3.0000000000 1 1 2604.9300000000 117.5223880597 67 100 117.5223880597 False False 160 88 59 229 107 107 146 230 202 141 100 111 147 80 140 213 75 103 198 93 129 106 70 65 178 64 57 150 84 223 185 57 111 107 184 59 87 76 68 163 84 224 99 92 105 60 79 101 97 78 103 119 114 86 108 78 96 71 65 216 222 136 94 69 72 193 61 3117 2621.5400000000 95 3117 100 88 2619.1600000000 2625.0200000000 5.8600000000 531 5060 41.0000000000 1 2 2621.3800000000 257.4500216173 88 100 2538.6136363636 False False 2350 2310 1284 2763 2427 3682 3638 3738 3170 466 4062 2403 3304 2838 3468 1626 1703 3419 3558 3363 2726 1303 3921 3705 3922 323 3531 1433 2520 2074 234 1138 4092 664 2638 4131 1567 3494 1424 3420 2580 3891 829 3481 2993 4032 1634 3472 2929 2581 3701 4197 3723 2456 2897 981 3266 2434 2696 1181 1097 1190 1875 3306 4028 3570 3621 2810 1511 2060 1553 1177 409 1915 317 2964 4115 676 2933 2624 2212 3701 1455 3710 712 3560 3639 872 3118 2716.3900000000 95 3118 5 5 2715.6400000000 2716.6500000000 1.0100000000 561 4908 29.6666666666 3 3 2716.5000000000 100.0000000000 5 100 160.2000000000 False False 163 100 132 62 344 3119 2722.1800000000 95 3119 5 5 2721.7600000000 2722.6100000000 0.8500000000 562 4828 0.5172413793 5 87 2722.0400000000 246.5906635411 5 100 281.2000000000 False False 302 192 160 199 553 3120 2789.8800000000 95 3120 87 79 2787.2500000000 2792.6400000000 5.3900000000 576 5253 0.2500000000 2 12 2789.2800000000 412.3017648113 79 100 184.8101265822 False False 275 125 74 398 297 194 201 517 403 77 244 201 232 173 93 202 325 112 213 342 126 129 202 103 161 300 112 74 77 223 89 161 89 458 435 112 216 122 468 92 73 116 105 77 52 70 328 91 369 163 234 183 134 94 168 179 63 102 153 291 193 144 58 65 129 129 79 174 108 107 475 380 175 200 106 58 371 71 86 3121 2800.0000000000 95 3121 94 94 2799.5700000000 2800.5700000000 1.0000000000 578 5699 0.9534883720 28 43 2800.0000000000 249.6938433159 94 100 607.1382978723 False False 681 517 346 462 183 1015 952 875 845 910 295 1135 423 905 576 719 763 603 856 1050 814 503 834 710 568 607 507 809 282 258 990 404 410 465 282 672 413 357 524 443 1098 992 537 538 648 1069 489 416 534 506 443 265 605 889 724 1116 644 448 572 293 523 727 489 671 294 646 518 285 538 726 935 666 340 593 438 498 591 562 220 427 474 640 693 885 1019 525 621 488 381 362 332 1107 609 459 3122 2833.2600000000 95 3122 5 5 2832.8900000000 2833.7000000000 0.8100000000 585 5158 0.8395061728 132 162 2833.0900000000 245.5353677586 5 100 374.0000000000 False False 380 208 258 206 818 3123 2852.2900000000 95 3123 8 7 2851.6300000000 2852.6400000000 1.0100000000 589 6149 0.3333333333 12 12 2852.3000000000 100.0000000000 7 67 65.8571428571 False False 51 65 52 106 75 62 50 3124 2914.0300000000 95 3124 15 13 2912.7600000000 2914.6600000000 1.9000000000 602 7574 1.0000000000 1 1 2914.0300000000 71.6923076923 13 67 71.6923076923 False False 72 99 60 66 68 55 67 86 82 60 65 84 68 3125 3095.7800000000 95 3125 6 5 3094.8600000000 3095.9400000000 1.0800000000 641 5122 4.5714285714 6 7 3095.7800000000 103.5946211226 5 100 138.8000000000 False False 170 67 97 82 278 3126 3200.0000000000 95 3126 99 94 3198.6900000000 3201.0300000000 2.3400000000 663 5641 0.7878787878 26 33 3200.0000000000 162.4624439169 94 100 365.8404255319 False False 577 197 161 157 67 959 482 349 385 790 60 904 299 367 487 436 350 272 378 729 559 396 677 519 201 574 144 579 70 61 795 267 250 146 195 474 142 80 220 285 954 786 235 348 266 900 389 213 255 177 244 220 422 620 494 960 283 196 420 296 367 636 122 290 82 299 271 215 359 239 471 404 163 344 251 257 281 210 116 164 123 512 251 592 830 375 289 196 242 66 169 875 464 146 3127 3345.3500000000 95 3127 13 10 3344.2500000000 3346.2100000000 1.9600000000 697 5133 0.4736842105 24 38 3345.5100000000 171.0046799269 10 80 114.4000000000 False False 178 66 92 114 53 81 102 80 307 71 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 3128 3600.0000000000 95 3128 94 86 3598.4500000000 3600.9000000000 2.4500000000 769 5661 0.8461538461 23 26 3600.0000000000 389.1945366634 86 100 321.4418604651 False False 597 103 117 112 1292 305 178 151 1189 552 266 172 466 252 174 153 165 500 452 356 661 591 124 796 70 511 654 203 276 84 159 379 71 128 247 1096 694 169 220 142 1279 332 106 114 78 144 214 290 455 386 1215 180 122 253 275 303 772 68 162 178 165 161 289 128 238 227 91 190 156 190 111 117 68 88 62 389 137 508 742 291 142 126 112 629 448 86 3129 989.3100000000 96 3129 73 68 988.6800000000 990.0700000000 1.3900000000 1 7572 1.0000000000 1 1 989.3100000000 198.7647058823 68 100 198.7647058823 False False 273 195 96 122 182 83 142 299 160 301 353 114 165 286 225 202 378 120 184 158 121 73 228 196 86 240 198 241 236 120 189 300 306 173 89 362 209 65 218 162 105 127 326 148 101 157 209 202 313 65 171 232 381 167 114 310 384 273 228 307 184 112 79 200 94 246 271 160 3130 1000.0000000000 96 3130 107 84 999.3700000000 1001.1500000000 1.7800000000 6 7571 1.0000000000 1 1 1000.0000000000 107.1309523809 84 100 107.1309523809 False False 87 85 86 110 127 167 116 128 98 117 105 101 129 100 137 177 103 139 124 102 101 101 129 148 108 66 90 105 130 102 104 103 84 126 134 106 67 117 140 105 88 88 95 63 105 75 130 78 126 102 68 100 99 117 160 149 70 127 109 102 86 115 144 83 79 80 97 110 78 70 122 92 110 161 115 82 62 106 94 100 114 110 117 117 3131 1014.4100000000 96 3131 115 94 1010.6100000000 1015.5700000000 4.9600000000 10 6564 2.0000000000 1 1 1014.4100000000 330.3191489361 94 100 330.3191489361 False False 277 404 313 340 468 169 217 275 233 301 405 306 266 137 265 206 149 590 145 326 473 249 385 220 322 267 311 189 568 389 400 122 358 695 344 351 272 513 317 184 188 248 134 552 421 149 156 179 528 533 247 157 275 436 323 170 348 347 526 189 265 181 332 298 637 342 369 156 288 429 313 460 154 565 329 493 535 382 270 438 398 364 435 133 113 364 292 665 423 448 339 176 298 539 3132 1031.0100000000 96 3132 94 94 1030.3300000000 1031.5600000000 1.2300000000 15 6 0.3750000000 1 8 1031.1200000000 587.5496286887 94 100 1288.8829787234 False False 1126 1283 1240 1165 1661 1047 1117 1190 1469 702 1186 2260 838 1637 988 978 1380 2090 1444 2156 1561 1053 1527 943 1088 830 1381 1188 1732 1361 1527 490 829 1906 778 1366 1152 1491 664 739 1692 1438 1159 1577 1736 750 536 501 1660 1776 1196 558 845 1842 1348 1148 910 1313 1824 483 1221 1049 1310 1071 1461 1236 1658 509 1204 1622 1406 1558 402 1448 1247 1285 1788 2235 991 1663 826 1120 3916 374 1434 1465 834 2166 1333 1366 786 2004 816 1496 3133 1044.2300000000 96 3133 7 5 1043.3000000000 1044.8000000000 1.5000000000 20 6791 1.0000000000 3 4 1044.2400000000 165.9828566040 5 100 372.2000000000 False False 223 638 551 203 246 3134 1060.7100000000 96 3134 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 15 46 1060.6400000000 4595.5338675460 5 100 16089.0000000000 False False 14940 15864 15922 11814 21905 3135 1075.1500000000 96 3135 51 41 1073.4200000000 1076.8500000000 3.4300000000 24 7573 1.0000000000 1 2 1075.2600000000 178.2685823248 41 67 117.9268292682 False False 151 136 59 68 68 157 64 66 64 63 58 110 145 140 154 121 91 73 169 153 243 170 96 167 171 132 65 201 73 152 154 110 178 155 89 64 66 73 59 137 170 3136 1084.7000000000 96 3136 89 88 1083.8600000000 1085.2500000000 1.3900000000 27 7174 4.0000000000 1 1 1084.7000000000 263.5795454545 88 100 263.5795454545 False False 298 295 242 335 300 295 202 363 270 266 354 329 171 302 163 141 345 379 294 224 157 381 333 408 92 343 242 287 165 198 386 152 269 327 196 284 241 454 280 244 102 360 399 291 100 156 292 305 145 377 429 358 447 319 201 197 406 225 350 164 198 140 297 83 282 289 264 313 114 240 237 232 153 126 125 237 309 341 217 213 235 364 217 308 106 365 303 257 3137 1089.1400000000 96 3137 95 93 1087.8700000000 1092.2100000000 4.3400000000 27 56 1.0000000000 7 10 1089.1100000000 186.1899452639 93 100 533.5053763440 False False 562 461 410 490 471 1011 732 1039 909 97 398 956 422 534 250 694 573 725 971 1019 774 258 814 930 646 184 874 489 267 473 80 428 676 388 496 440 378 552 535 1009 824 391 289 500 832 296 121 414 601 294 153 464 689 810 924 517 425 399 74 536 737 476 394 313 396 814 84 394 841 972 472 73 527 542 529 414 481 346 626 58 751 802 133 922 370 565 602 461 416 238 920 530 449 3138 1118.6000000000 96 3138 24 20 1117.0200000000 1120.4600000000 3.4400000000 34 7556 1.0000000000 1 1 1118.6000000000 76.7500000000 20 83 76.7500000000 False False 87 57 85 110 81 52 63 64 58 87 92 68 92 66 70 108 65 69 103 58 3139 1140.7500000000 96 3139 5 5 1140.1700000000 1141.3400000000 1.1700000000 38 106 1.0000000000 26 43 1140.7500000000 336.1526556781 5 100 1397.2000000000 False False 1731 1102 1374 374 2405 3140 1146.0300000000 96 3140 27 24 1145.1300000000 1147.2400000000 2.1100000000 40 7553 1.0000000000 1 1 1146.0300000000 72.9166666666 24 50 72.9166666666 False False 66 78 71 78 64 67 54 101 72 70 61 77 86 114 55 67 71 62 87 65 65 70 97 52 3141 1178.3200000000 96 3141 38 37 1177.0100000000 1180.1000000000 3.0900000000 49 114 0.7333333333 9 30 1178.2800000000 2302.3799327989 37 100 1124.1891891891 False False 2146 85 179 1244 2507 379 91 2194 815 261 459 1413 1803 1899 1553 214 2684 2398 2234 2127 1566 186 2326 1809 914 777 158 1883 2654 74 59 145 133 380 1088 547 211 3142 1185.4400000000 96 3142 24 21 1184.5800000000 1186.9700000000 2.3900000000 51 7554 1.0000000000 1 1 1185.4400000000 82.2857142857 21 50 82.2857142857 False False 67 96 57 106 101 72 78 103 102 102 63 58 70 97 93 74 81 101 70 67 70 3143 1191.8800000000 96 3143 21 13 1190.4000000000 1193.3100000000 2.9100000000 52 7555 1.0000000000 1 1 1191.8800000000 79.6153846153 13 67 79.6153846153 False False 61 78 82 80 85 107 75 68 80 65 59 70 125 3144 1197.1200000000 96 3144 6 5 1196.4400000000 1197.8400000000 1.4000000000 53 7549 1.0000000000 1 1 1197.1200000000 88.8000000000 5 17 88.8000000000 False False 105 73 99 58 109 3145 1200.0000000000 96 3145 94 94 1199.7200000000 1200.2300000000 0.5100000000 53 7550 1.0000000000 1 2 1200.0000000000 104.6665180249 94 100 633.7553191489 False False 542 737 524 580 541 894 734 509 989 679 704 903 456 905 529 833 960 697 942 912 581 523 609 806 852 521 498 821 432 488 622 579 579 565 547 291 710 374 858 493 804 753 605 471 590 731 640 619 606 475 579 401 636 760 816 763 811 500 343 585 569 763 808 670 492 666 654 541 600 767 1022 449 714 393 312 400 547 642 459 390 522 541 906 872 787 504 897 620 437 599 416 647 626 534 3146 1206.1100000000 96 3146 53 44 1205.5900000000 1206.6100000000 1.0200000000 56 7551 1.0000000000 1 1 1206.1100000000 89.2500000000 44 83 89.2500000000 False False 65 54 51 108 124 51 78 162 138 68 87 81 67 83 68 100 71 97 59 67 77 90 98 91 50 56 70 83 63 81 69 122 90 67 86 245 103 71 184 100 73 94 100 85 3147 1222.9600000000 96 3147 18 14 1222.5200000000 1223.9500000000 1.4300000000 60 7552 1.0000000000 1 1 1222.9600000000 77.4285714285 14 33 77.4285714285 False False 55 70 76 69 68 87 71 73 140 90 77 89 63 56 3148 1241.9900000000 96 3148 124 73 1238.0900000000 1246.1600000000 8.0700000000 68 7548 1.0000000000 1 1 1241.9900000000 228.7671232876 73 100 228.7671232876 False False 216 65 168 215 68 130 76 288 131 500 262 113 71 110 92 64 168 189 408 285 142 90 451 142 85 429 224 516 123 358 101 92 93 429 163 83 453 65 494 329 211 300 69 243 73 436 488 502 185 552 349 105 122 117 447 526 71 406 374 326 93 71 65 400 206 337 165 119 167 161 158 71 304 3149 1253.5500000000 96 3149 55 47 1252.2600000000 1254.3300000000 2.0700000000 71 196 0.3750000000 2 8 1253.5300000000 174.4821366720 47 100 157.0638297872 False False 161 131 72 97 200 279 68 86 214 239 86 95 155 180 173 362 73 153 55 87 106 243 190 151 375 313 90 147 239 326 175 211 83 128 55 164 86 173 74 71 62 115 64 150 213 245 167 3150 1259.5300000000 96 3150 6 5 1258.8700000000 1259.8000000000 0.9300000000 72 5980 3.0000000000 1 1 1259.5300000000 97.8000000000 5 80 97.8000000000 False False 110 61 124 64 130 3151 1263.2000000000 96 3151 79 71 1262.5500000000 1263.8100000000 1.2600000000 73 5388 2.0000000000 1 1 1263.2000000000 174.5070422535 71 100 174.5070422535 False False 258 81 102 56 137 150 128 330 116 110 204 94 83 91 160 442 116 126 154 426 141 72 451 85 66 287 177 87 188 187 162 78 258 117 139 116 184 382 459 219 141 89 89 431 251 215 66 216 108 65 66 92 71 403 80 128 68 145 157 108 164 51 327 274 110 173 261 390 89 233 110 3152 1275.0400000000 96 3152 5 5 1274.5600000000 1275.2700000000 0.7100000000 77 224 3.0000000000 1 1 1275.0400000000 113.2000000000 5 100 113.2000000000 False False 133 110 62 130 131 3153 1292.6300000000 96 3153 7 7 1292.1800000000 1293.0000000000 0.8200000000 84 6011 1.6000000000 3 5 1292.7800000000 128.1988946429 7 50 171.0000000000 False False 150 147 78 103 243 53 423 3154 1296.2500000000 96 3154 33 33 1295.7400000000 1296.8200000000 1.0800000000 85 311 0.3928571428 7 28 1296.2800000000 717.8038497953 33 100 437.3333333333 False False 945 100 122 417 831 164 824 342 109 160 845 670 821 570 114 983 528 663 744 405 76 448 628 285 309 70 680 594 70 269 395 171 80 3155 1302.0300000000 96 3155 5 5 1301.7900000000 1302.0700000000 0.2800000000 89 355 0.8000000000 5 5 1302.0300000000 187.9211094313 5 100 98.6000000000 False False 152 66 84 76 115 3156 1335.7100000000 96 3156 5 5 1335.4900000000 1335.7600000000 0.2700000000 103 404 0.8923076923 21 65 1335.6200000000 881.1355913805 5 100 2487.2000000000 False False 3646 2549 2132 1447 2662 3157 1345.1700000000 96 3157 9 7 1344.6000000000 1345.7100000000 1.1100000000 109 7545 1.0000000000 1 1 1345.1700000000 69.8571428571 7 100 69.8571428571 False False 67 98 59 63 71 55 76 3158 1372.7000000000 96 3158 7 6 1371.7400000000 1373.5900000000 1.8500000000 118 7547 1.0000000000 1 1 1372.7000000000 67.3333333333 6 33 67.3333333333 False False 62 76 76 56 65 69 3159 1419.1400000000 96 3159 54 49 1418.5000000000 1419.6100000000 1.1100000000 135 7546 1.0000000000 1 1 1419.1400000000 101.5714285714 49 83 101.5714285714 False False 84 99 60 89 126 136 188 72 151 51 159 114 156 161 107 70 69 105 96 73 99 123 79 92 119 57 118 83 86 100 78 103 116 125 122 111 74 91 101 121 85 89 129 72 82 64 119 67 106 3160 1442.1500000000 96 3160 103 94 1441.2200000000 1442.8900000000 1.6700000000 143 7543 1.0000000000 1 1 1442.1500000000 136.3191489361 94 100 136.3191489361 False False 90 132 96 185 129 140 177 150 89 159 183 254 172 126 141 100 95 201 227 83 95 129 151 134 183 155 121 228 82 156 98 111 94 155 63 97 176 117 178 77 188 109 146 102 174 230 164 150 103 130 162 137 179 177 167 204 97 156 69 147 162 82 171 123 97 86 85 129 160 164 137 157 161 112 89 96 106 109 74 70 145 80 180 150 99 118 96 140 96 147 153 153 192 175 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 3161 1447.6900000000 96 3161 38 35 1447.1900000000 1448.2900000000 1.1000000000 145 5412 0.2222222222 4 9 1447.7300000000 158.6565168977 35 100 127.8000000000 False False 70 261 70 91 71 165 84 252 182 222 59 62 230 290 72 62 65 83 195 64 172 224 223 243 75 77 62 80 71 79 86 69 216 51 95 3162 1455.5600000000 96 3162 12 10 1455.2200000000 1456.0000000000 0.7800000000 149 7544 1.0000000000 1 1 1455.5600000000 75.4000000000 10 60 75.4000000000 False False 72 95 92 78 82 86 68 52 71 58 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 3163 1462.9200000000 96 3163 51 47 1462.2600000000 1464.2900000000 2.0300000000 150 549 0.8225806451 58 62 1462.7000000000 952.8880922576 47 100 393.8510638297 False False 108 1391 451 425 1702 94 1711 111 301 736 298 353 200 133 767 114 195 387 376 282 301 94 685 120 291 365 144 85 92 334 238 145 139 317 216 367 637 127 549 568 1122 100 112 84 125 86 933 3164 1477.4600000000 96 3164 63 61 1476.9500000000 1478.3400000000 1.3900000000 156 747 5.0000000000 1 1 1477.4600000000 232.3770491803 61 100 232.3770491803 False False 394 206 215 102 463 193 362 85 114 555 170 177 79 572 187 414 162 136 122 205 182 248 104 81 311 125 366 233 128 238 263 79 136 396 147 287 113 115 214 92 83 203 72 151 151 208 221 625 336 175 314 290 315 338 424 504 275 314 117 164 124 3165 1500.0000000000 96 3165 94 94 1499.8300000000 1500.2600000000 0.4300000000 162 5433 0.9032258064 17 31 1500.0000000000 645.5506689835 94 100 1559.2340425531 False False 1618 1644 1336 1248 1155 2410 1964 2094 2858 1695 1438 2064 1053 2659 1231 2109 2408 1537 2219 2302 1930 1264 1584 1691 1896 954 1393 1909 1318 977 1744 1204 1345 1478 1004 1440 1476 1395 1799 1142 2022 1974 1126 1539 1493 1742 1108 809 1750 1482 1163 669 1377 1719 1808 1655 1761 1266 1266 624 1145 1950 1442 1778 1235 1890 1685 669 1135 1911 2718 1455 859 1708 1277 1526 1449 1959 1041 1480 1609 1616 1729 2326 2023 1005 1821 1451 1392 1129 1127 1845 1555 1290 3166 1514.0400000000 96 3166 6 5 1513.4400000000 1514.2400000000 0.8000000000 166 660 0.7551020408 37 49 1513.8300000000 162.4412566486 5 100 433.8000000000 False False 790 743 228 172 236 3167 1522.2600000000 96 3167 60 50 1521.4700000000 1525.2000000000 3.7300000000 170 7542 1.0000000000 1 1 1522.2600000000 111.7200000000 50 100 111.7200000000 False False 50 55 56 61 82 776 65 65 54 65 64 61 65 124 526 111 79 166 117 85 119 67 72 64 146 93 54 115 102 101 66 69 140 67 62 63 56 62 95 69 54 54 65 294 324 70 76 73 101 66 3168 1528.4900000000 96 3168 57 51 1528.0000000000 1529.2700000000 1.2700000000 171 7564 1.0000000000 1 1 1528.4900000000 116.5490196078 51 100 116.5490196078 False False 98 89 101 74 138 100 131 90 106 80 128 110 121 175 106 195 180 80 158 95 139 101 80 214 130 98 243 128 71 101 228 97 119 126 65 200 79 142 65 202 63 60 68 96 105 166 63 69 87 67 117 3169 1568.1300000000 96 3169 21 21 1567.5100000000 1568.4500000000 0.9400000000 189 7565 1.0000000000 1 1 1568.1300000000 92.3333333333 21 100 92.3333333333 False False 113 76 73 89 104 95 74 102 88 110 74 126 52 76 153 55 142 65 92 58 122 3170 1571.5900000000 96 3170 39 35 1570.5500000000 1572.3600000000 1.8100000000 191 1084 5.5000000000 1 2 1571.5200000000 100.0000000000 35 100 185.4857142857 False False 82 58 96 101 95 165 1121 51 88 95 57 184 100 89 56 539 61 590 75 75 91 90 67 68 166 116 69 85 87 485 1008 60 108 107 107 3171 1583.5900000000 96 3171 30 29 1583.2100000000 1584.4600000000 1.2500000000 197 1035 1.7500000000 2 8 1583.5700000000 216.2703119095 29 100 231.7241379310 False False 268 239 254 126 157 387 69 90 294 312 170 176 417 220 317 470 290 198 312 233 393 254 301 55 65 148 203 213 89 3172 1601.8200000000 96 3172 22 18 1600.7800000000 1602.5200000000 1.7400000000 206 7563 1.0000000000 1 1 1601.8200000000 143.3333333333 18 100 143.3333333333 False False 133 154 181 63 100 236 68 64 227 265 181 255 106 201 74 90 103 79 3173 1608.0000000000 96 3173 6 5 1607.7100000000 1608.4600000000 0.7500000000 208 925 2.0000000000 1 1 1608.0000000000 130.4000000000 5 100 130.4000000000 False False 137 244 100 69 102 3174 1613.4100000000 96 3174 32 28 1611.9000000000 1614.2300000000 2.3300000000 210 6230 0.7500000000 3 4 1613.5500000000 323.5663157099 28 100 181.7500000000 False False 116 205 200 144 173 84 243 196 115 81 221 62 84 220 238 270 222 313 306 187 201 79 161 162 214 91 268 233 3175 1629.3100000000 96 3175 39 38 1628.4900000000 1629.9900000000 1.5000000000 220 1259 0.8400000000 108 125 1629.1000000000 486.3195597682 38 100 644.3157894736 False False 751 160 113 1031 1158 568 129 1408 1273 449 100 1408 74 141 550 248 1632 833 303 1576 1124 1109 130 134 108 1646 89 356 81 58 1297 67 1063 632 530 261 1700 194 3176 1632.5600000000 96 3176 26 23 1631.6300000000 1633.9100000000 2.2800000000 221 7562 1.0000000000 1 1 1632.5600000000 209.2173913043 23 80 209.2173913043 False False 74 58 1079 75 182 58 685 67 58 796 107 80 71 92 72 61 76 55 90 94 101 681 100 3177 1645.4700000000 96 3177 16 13 1644.8700000000 1645.7800000000 0.9100000000 228 1349 0.1754385964 10 57 1645.4500000000 119.5763489965 13 100 377.2307692307 False False 95 1711 100 84 384 488 71 164 152 163 339 1087 66 3178 1663.9300000000 96 3178 8 5 1663.6800000000 1665.1300000000 1.4500000000 236 1186 17.0000000000 1 2 1663.8200000000 133.9041461614 5 100 359.2000000000 False False 504 298 215 318 461 3179 1667.5700000000 96 3179 31 27 1666.4800000000 1669.5200000000 3.0400000000 236 1150 3.7142857142 6 7 1667.1000000000 895.6600392854 27 100 521.5925925925 False False 777 1122 52 461 67 113 115 744 1215 205 60 503 108 581 457 429 1312 1377 1121 279 1233 102 68 105 300 765 412 3180 1680.1800000000 96 3180 21 19 1678.9000000000 1680.4700000000 1.5700000000 241 7561 1.0000000000 1 1 1680.1800000000 77.6842105263 19 80 77.6842105263 False False 57 52 176 81 72 70 63 61 74 68 67 73 73 60 84 80 82 116 67 3181 1706.6900000000 96 3181 16 14 1706.3600000000 1707.2400000000 0.8800000000 250 1592 1.0000000000 4 5 1706.7000000000 100.0000000000 14 83 80.7142857142 False False 59 93 57 82 72 67 85 87 86 131 75 76 87 73 3182 1711.2300000000 96 3182 95 77 1710.3900000000 1712.4300000000 2.0400000000 251 7560 1.0000000000 1 1 1711.2300000000 106.2987012987 77 100 106.2987012987 False False 100 97 103 64 151 97 92 82 140 120 163 67 120 71 112 124 111 130 159 160 112 81 119 105 118 110 71 79 117 105 120 73 86 116 54 182 119 63 130 124 192 72 121 128 135 161 85 86 100 65 106 102 78 76 125 62 93 132 94 102 68 76 124 103 93 78 164 108 167 85 76 121 88 52 172 50 98 3183 1722.8100000000 96 3183 22 21 1722.2100000000 1723.5600000000 1.3500000000 256 1444 29.0000000000 1 1 1722.8100000000 23070.9523809524 21 100 23070.9523809524 False False 74 167343 60 59 126 91 77956 65 62296 135 54 143 65 77 127 180 49046 126318 54 98 123 3184 1733.7300000000 96 3184 5 5 1733.1900000000 1734.3500000000 1.1600000000 259 7559 1.0000000000 1 1 1733.7300000000 239.0000000000 5 100 239.0000000000 False False 413 147 205 160 270 3185 1743.1600000000 96 3185 5 5 1743.0200000000 1743.3100000000 0.2900000000 262 1726 11.0000000000 1 1 1743.1600000000 180.4000000000 5 100 180.4000000000 False False 347 167 129 66 193 3186 1748.1600000000 96 3186 85 68 1747.3200000000 1750.2000000000 2.8800000000 265 1764 4.5000000000 2 2 1748.8600000000 100.0000000000 68 100 148.7647058823 False False 124 103 75 100 372 137 88 296 124 202 170 127 61 88 279 119 79 107 154 240 203 174 96 62 130 195 100 121 123 104 208 191 157 370 79 82 92 142 69 212 266 409 104 103 130 75 64 198 80 177 123 378 92 68 86 110 71 111 147 222 112 64 166 80 66 306 201 152 3187 1776.8200000000 96 3187 56 49 1776.1900000000 1777.4400000000 1.2500000000 276 1649 4.5000000000 2 2 1776.6800000000 100.0000000000 49 100 117.4693877551 False False 143 135 95 220 62 164 116 124 136 70 64 79 153 154 124 67 119 147 87 111 76 134 70 80 234 70 120 70 95 194 241 65 52 81 86 115 126 62 62 81 155 129 214 101 135 61 225 144 108 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 3188 1791.4800000000 96 3188 17 14 1789.8700000000 1792.9600000000 3.0900000000 280 2179 0.6533333333 20 75 1791.4600000000 1858.7791611578 14 100 5984.4285714285 False False 64 59 72 21591 58 13789 12959 64 66 74 78 12814 22026 68 3189 1800.0000000000 96 3189 94 94 1799.7000000000 1800.2200000000 0.5200000000 283 5781 1.0000000000 13 28 1800.0000000000 517.7539171266 94 100 2299.2659574468 False False 2148 2175 1582 1656 1470 3033 3105 2770 3249 3917 2197 3105 2011 3122 1761 2803 2917 2145 3670 3053 2531 1568 2476 2496 2656 1954 3146 3137 1626 1481 2357 2498 1667 2104 1255 1917 1932 1776 2193 1598 3273 2744 1783 1944 2298 3275 2059 1772 2227 1982 1893 1351 1808 2823 2946 3348 2380 1967 1809 1427 1498 2469 2034 2334 1566 2422 2155 1323 1972 2720 3508 2187 1710 2066 1790 1854 2064 2537 1498 1954 3237 2257 2739 5192 2820 1829 2089 2385 1719 1811 1517 3578 2125 1806 3190 1804.7200000000 96 3190 88 88 1803.3700000000 1806.1900000000 2.8200000000 284 2055 1.6666666666 3 9 1804.7700000000 734.2379941736 88 100 1893.9090909090 False False 3556 3861 1334 4883 568 2863 192 1210 2150 249 472 3252 266 1749 450 2041 4735 4076 470 4778 4135 1742 1692 673 1297 126 409 3179 319 1328 135 2997 1702 1627 4742 1686 2626 971 3181 1526 3996 628 912 1648 940 377 1696 1220 467 3497 1188 340 500 4223 1012 1672 4151 4258 3858 1510 613 1310 3705 223 578 5215 487 2815 3787 2639 2037 1297 865 3155 69 4024 366 349 4521 71 3851 393 2990 438 917 260 411 1937 3191 1813.9200000000 96 3191 119 82 1812.4900000000 1817.9300000000 5.4400000000 287 1886 6.0000000000 1 1 1813.9200000000 1021.6219512195 82 100 1021.6219512195 False False 729 425 445 1454 1473 896 1908 1204 964 201 1156 1698 1111 783 1507 1213 1532 1327 1265 1551 628 1232 1198 1240 196 1316 1138 1523 335 167 581 1130 1589 1242 422 1148 458 1354 595 1134 311 1213 1436 1100 707 1042 1856 1832 1223 1249 1205 624 1548 1642 1491 1455 179 255 591 1740 1483 1179 1597 527 453 752 438 511 609 121 764 1641 321 792 1564 1326 1052 758 1029 324 1267 1098 3192 1821.8800000000 96 3192 14 13 1821.0600000000 1822.4000000000 1.3400000000 289 7558 1.0000000000 1 1 1821.8800000000 66.7692307692 13 33 66.7692307692 False False 71 77 58 76 63 71 67 68 55 60 66 74 62 3193 1835.5700000000 96 3193 5 5 1835.3200000000 1835.8000000000 0.4800000000 294 1829 0.7282608695 23 92 1835.6200000000 665.0007693547 5 100 1307.4000000000 False False 2564 985 853 365 1770 3194 1840.5300000000 96 3194 25 23 1839.5500000000 1841.1900000000 1.6400000000 296 2627 25.0000000000 1 1 1840.5300000000 655.5652173913 23 100 655.5652173913 False False 65 56 5737 72 69 73 73 1818 61 1734 62 90 178 64 100 74 68 100 617 3710 67 86 104 3195 1851.2700000000 96 3195 37 34 1849.9100000000 1851.8600000000 1.9500000000 301 2495 0.4640000000 78 125 1851.0500000000 1109.8817892158 34 100 425.4705882352 False False 241 104 97 112 315 821 485 123 51 410 80 239 80 1362 1198 190 1360 959 1090 84 64 98 222 942 565 59 738 182 302 218 77 611 227 760 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 3196 1860.6100000000 96 3196 33 33 1859.8500000000 1861.1400000000 1.2900000000 304 2385 0.4844720496 104 161 1860.5200000000 786.0103265312 33 100 413.0606060606 False False 194 70 67 200 285 835 405 128 390 166 215 64 138 1298 1070 188 77 1290 844 1080 87 62 185 859 597 67 673 73 273 284 608 166 693 3197 1865.5400000000 96 3197 5 5 1864.2500000000 1865.7500000000 1.5000000000 305 7557 1.0000000000 1 1 1865.5400000000 678.2000000000 5 100 678.2000000000 False False 767 594 230 1219 581 3198 1873.9000000000 96 3198 5 5 1873.7400000000 1874.0100000000 0.2700000000 308 3173 0.7380952380 27 42 1874.0400000000 406.0506222122 5 100 938.8000000000 False False 1258 983 656 391 1406 3199 1877.1800000000 96 3199 30 28 1876.4400000000 1877.7000000000 1.2600000000 308 3223 12.0000000000 1 1 1877.1800000000 335.2142857142 28 100 335.2142857142 False False 109 75 217 182 501 290 61 206 176 62 959 862 110 1055 733 584 63 127 547 223 564 63 128 195 176 471 137 510 3200 1882.0500000000 96 3200 12 11 1881.5400000000 1882.5000000000 0.9600000000 311 3081 2.0000000000 1 1 1882.0500000000 144.4545454545 11 100 144.4545454545 False False 92 87 203 103 131 196 202 121 202 90 162 3201 1893.5400000000 96 3201 9 9 1892.9700000000 1893.8200000000 0.8500000000 313 3294 0.3181818181 10 44 1893.5600000000 178.7380228745 9 50 132.3333333333 False False 160 73 88 70 97 314 67 268 54 3202 1900.0000000000 96 3202 94 94 1899.7800000000 1900.1600000000 0.3800000000 314 5485 0.9500000000 15 40 1900.0000000000 1099.8241302106 94 100 3527.6170212766 False False 3745 3380 2237 2865 2308 4793 4835 4949 5059 4535 3180 5004 3141 5196 2887 4264 4736 3549 5580 5248 4057 2522 4273 3911 4831 2449 3706 4613 2556 2185 3838 3020 2592 3493 1790 3230 3284 2972 3653 2308 4339 4577 2844 2802 3943 4826 3021 2112 3369 3331 2778 1533 2977 4289 4990 5142 3926 3115 2856 1732 2718 4105 3435 3649 2471 3388 3386 1676 2822 4363 6083 3389 2171 3283 2746 3036 3124 3713 1999 3034 4182 3421 4231 5650 4472 2659 3778 3877 2829 2776 2182 5569 3281 2822 3203 1918.1800000000 96 3203 8 5 1917.2100000000 1919.2800000000 2.0700000000 316 7509 1.0000000000 1 1 1918.1800000000 206.6000000000 5 100 206.6000000000 False False 146 353 197 80 257 3204 1920.7000000000 96 3204 7 7 1920.3100000000 1921.1600000000 0.8500000000 316 2677 0.3111111111 27 45 1920.8000000000 140.0214554762 7 50 121.8571428571 False False 101 78 73 64 228 246 63 3205 1932.6200000000 96 3205 15 15 1931.8800000000 1933.4900000000 1.6100000000 323 2969 0.2000000000 16 20 1932.6400000000 119.8250085491 15 50 71.6666666666 False False 105 68 70 75 85 63 64 57 60 88 53 81 64 60 82 3206 1937.4600000000 96 3206 12 10 1936.9000000000 1938.6000000000 1.7000000000 326 2847 3.0000000000 1 1 1937.4600000000 95.2000000000 10 67 95.2000000000 False False 110 118 116 56 110 126 78 90 94 54 3207 1940.3600000000 96 3207 66 60 1939.4700000000 1940.9600000000 1.4900000000 326 2846 1.5000000000 1 2 1940.3700000000 228.6158195830 60 100 266.9833333333 False False 69 292 120 60 182 282 80 172 343 210 200 75 173 292 488 115 63 70 373 299 530 142 649 97 640 85 522 315 1038 51 481 586 502 353 101 374 149 163 655 381 449 251 195 454 174 207 76 183 133 114 78 170 130 111 70 303 70 321 486 272 3208 1944.3900000000 96 3208 5 5 1944.0300000000 1944.5700000000 0.5400000000 327 3007 0.4166666666 9 12 1946.2300000000 121.8199646963 5 100 140.2000000000 False False 197 132 84 91 197 3209 1949.9900000000 96 3209 5 5 1949.7100000000 1950.1500000000 0.4400000000 328 7510 1.0000000000 1 1 1949.9900000000 73.6000000000 5 33 73.6000000000 False False 100 58 72 82 56 3210 1960.7000000000 96 3210 40 32 1959.2400000000 1962.0500000000 2.8100000000 332 7512 1.0000000000 1 2 1960.2600000000 103.6779317536 32 100 117.7187500000 False False 213 72 61 282 242 143 72 59 94 105 56 59 103 231 65 100 66 179 122 226 82 130 70 106 158 158 75 80 142 65 61 90 3211 1971.6700000000 96 3211 6 6 1971.2500000000 1972.1700000000 0.9200000000 335 7511 1.0000000000 1 1 1971.6700000000 132.8333333333 6 80 132.8333333333 False False 56 100 79 162 66 334 3212 1990.6400000000 96 3212 5 5 1990.1200000000 1990.6900000000 0.5700000000 339 7513 1.0000000000 1 1 1990.6400000000 259.2000000000 5 100 259.2000000000 False False 261 141 240 61 593 3213 1997.5100000000 96 3213 40 34 1996.4600000000 1999.5500000000 3.0900000000 341 3846 0.5625000000 11 16 1997.3800000000 137.3710377969 34 100 91.8529411764 False False 116 75 79 75 200 69 51 174 98 67 63 99 81 75 142 80 134 70 107 65 96 97 71 85 91 143 78 60 61 89 109 92 67 64 3214 2022.1500000000 96 3214 5 5 2021.6500000000 2022.6900000000 1.0400000000 350 7515 1.0000000000 1 1 2022.1500000000 67.2000000000 5 33 67.2000000000 False False 73 68 64 56 75 3215 2045.7100000000 96 3215 69 53 2044.9900000000 2046.8600000000 1.8700000000 359 7514 1.0000000000 1 1 2045.7100000000 92.1886792452 53 100 92.1886792452 False False 96 79 125 119 101 200 67 106 123 71 86 68 99 115 123 68 78 156 62 76 64 64 120 66 73 133 84 70 124 65 79 95 50 117 77 64 81 71 88 90 110 63 65 88 70 83 94 83 190 104 76 60 107 3216 2079.1600000000 96 3216 90 86 2078.2700000000 2080.7200000000 2.4500000000 374 3463 7.0000000000 1 1 2079.1600000000 511.4186046511 86 100 511.4186046511 False False 236 160 934 304 1331 1911 346 527 1791 1051 319 425 251 189 1612 89 279 503 589 363 352 146 508 369 467 999 579 159 87 653 1062 308 616 326 603 150 372 112 972 204 369 74 507 722 280 169 344 1819 198 605 436 528 222 294 77 189 290 353 73 883 189 186 82 1891 346 1717 1337 167 284 219 80 304 336 251 477 1197 528 89 173 411 154 252 79 654 1827 66 3217 2108.3500000000 96 3217 6 5 2107.8200000000 2108.7800000000 0.9600000000 382 7493 1.0000000000 1 1 2108.3500000000 60.8000000000 5 20 60.8000000000 False False 73 52 64 51 64 3218 2142.4600000000 96 3218 71 71 2141.2900000000 2146.2800000000 4.9900000000 395 4321 91.0000000000 1 1 2142.4600000000 685.8732394366 71 100 685.8732394366 False False 113 943 125 1503 128 289 761 486 364 250 1885 238 82 218 1342 1710 474 173 1307 412 446 1966 444 420 881 164 430 209 1882 1593 1511 83 250 958 2205 1248 1587 1743 510 279 675 178 1175 468 402 528 1328 470 1235 1344 1600 149 105 1211 308 191 200 349 999 161 61 295 152 1020 64 1000 295 74 194 484 370 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 3219 2192.8400000000 96 3219 20 18 2191.8400000000 2193.4800000000 1.6400000000 409 6317 0.5000000000 10 20 2192.8800000000 553.9681010918 18 100 346.8333333333 False False 716 64 64 1161 76 2154 60 113 79 71 85 77 86 64 91 408 786 88 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3220 2200.0000000000 96 3220 94 94 2199.7600000000 2200.2900000000 0.5300000000 411 5530 1.0000000000 15 47 2200.0000000000 1358.0074464092 94 100 3530.4468085106 False False 3525 3730 2147 2843 1942 5648 4444 4734 5659 4289 2651 6469 2560 5379 3126 4046 5416 3984 5636 5408 4608 2611 4342 4049 4333 2591 3476 4566 2655 1727 4772 2524 2459 3668 1492 3445 2941 2825 3343 2672 5849 5328 2695 3107 3688 5259 2590 1890 3296 3669 2498 1361 3088 3986 4205 5705 4147 3188 2555 1327 2594 4212 3487 3284 2499 4093 3748 1272 2513 4562 5822 3676 2032 3505 2876 2752 3225 3866 1480 3066 3180 3583 3688 5669 4785 2435 3763 3406 2516 2465 2018 6064 3336 2224 3221 2244.5000000000 96 3221 112 86 2241.1800000000 2246.9100000000 5.7300000000 427 3971 1.3333333333 1 3 2244.7600000000 395.2513399215 86 100 167.9534883720 False False 114 144 110 279 95 166 126 191 238 678 118 265 107 115 157 138 236 307 178 170 214 122 144 134 178 101 118 111 127 84 170 74 184 241 166 114 129 93 195 171 136 118 189 136 89 78 88 144 124 247 162 105 198 178 80 123 273 224 373 110 91 154 138 93 184 155 166 154 147 119 121 112 94 153 132 104 1225 162 92 184 128 70 115 140 137 97 3222 2286.1800000000 96 3222 60 60 2284.4700000000 2289.1000000000 4.6300000000 438 4067 0.9178082191 82 146 2286.2100000000 532.4350099318 60 100 2618.5000000000 False False 2578 1539 2209 2304 3758 3201 4207 1926 1713 3022 5236 3692 1907 955 2778 2198 4851 4825 1271 411 4266 2422 3183 1517 1832 1651 5597 2208 3458 620 4124 5065 4221 1037 1626 1987 5001 4852 5559 2277 734 1868 1846 2664 322 2014 3744 1766 1124 566 1052 920 3300 1158 1519 5041 1525 3252 437 5174 3223 2291.3200000000 96 3223 61 58 2289.9600000000 2293.3100000000 3.3500000000 438 4081 9.0000000000 1 5 2291.6800000000 1219.6313448407 58 100 521.9655172413 False False 420 374 289 252 536 381 1059 209 219 328 2252 750 187 95 332 245 800 1004 123 76 603 274 482 290 232 205 1283 238 427 78 528 1166 599 105 167 212 1058 1808 2414 289 217 233 297 216 889 212 167 71 99 100 591 135 172 1310 295 427 78 2376 3224 2301.8400000000 96 3224 10 9 2301.1400000000 2302.5200000000 1.3800000000 440 4657 9.0000000000 1 1 2301.8400000000 96.4444444444 9 100 96.4444444444 False False 71 114 61 54 106 152 75 60 175 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 34608af7-9e64-4a2e-a1fc-0a2b67a95d2c Siloxane A233004 101 True False False 1 3225 2323.4400000000 96 3225 18 17 2322.6200000000 2324.0200000000 1.4000000000 450 6655 0.2258064516 19 31 2323.4300000000 155.8902200503 17 50 92.5294117647 False False 98 96 85 187 79 80 80 62 139 68 59 70 98 58 103 121 90 3226 2389.6800000000 96 3226 6 5 2388.4900000000 2389.9800000000 1.4900000000 473 7494 1.0000000000 1 1 2389.6800000000 62.0000000000 5 40 62.0000000000 False False 52 54 66 63 75 3227 2407.9600000000 96 3227 12 5 2405.8400000000 2409.2900000000 3.4500000000 481 7495 1.0000000000 1 1 2407.9600000000 104.6000000000 5 100 104.6000000000 False False 90 151 114 69 99 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 00688377-9e91-4119-b1b0-0faa15f069c0 Siloxane A247006 101 True False False 1 3228 2458.1500000000 96 3228 35 29 2456.9600000000 2458.6600000000 1.7000000000 492 7496 0.2307692307 6 13 2458.1900000000 189.9718088470 29 80 106.9310344827 False False 101 59 158 114 136 56 55 126 206 245 108 66 84 72 126 110 54 76 131 81 111 53 118 204 145 56 81 82 87 3229 2524.8700000000 96 3229 6 6 2524.1200000000 2525.5100000000 1.3900000000 512 7508 1.0000000000 1 1 2524.8700000000 184.3333333333 6 80 184.3333333333 False False 438 58 125 61 371 53 3230 2586.6800000000 96 3230 38 32 2585.5300000000 2587.8900000000 2.3600000000 527 6603 3.0000000000 1 1 2586.6800000000 110.5937500000 32 67 110.5937500000 False False 56 63 106 95 72 109 182 81 103 203 230 81 126 176 84 121 76 116 144 121 66 117 86 160 77 101 121 91 131 72 72 100 3231 2621.5600000000 96 3231 105 88 2619.2500000000 2625.2100000000 5.9600000000 531 5028 9.0000000000 3 3 2621.5400000000 100.0000000000 88 100 998.7272727272 False False 1044 972 503 839 1029 1403 1504 1380 1232 173 1404 1150 1312 1158 1427 663 725 1179 1370 1379 1135 551 1592 1434 1422 120 1166 584 1112 800 109 461 1445 294 1140 1512 619 1533 588 1055 1063 1435 365 1545 1165 1572 673 1316 1298 874 1072 1578 1326 987 1107 389 1533 962 1068 473 456 539 806 1403 1449 1523 1424 1165 624 861 623 509 176 831 112 1164 1489 261 1223 1106 964 1411 609 1259 277 1500 1441 364 3232 2706.4800000000 96 3232 54 43 2704.5900000000 2709.5400000000 4.9500000000 557 6999 3.0000000000 1 1 2706.4800000000 114.7674418604 43 67 114.7674418604 False False 75 71 69 135 108 82 198 217 124 100 248 222 90 199 144 218 74 70 111 63 165 150 77 76 93 149 83 152 64 115 161 175 59 53 62 63 120 60 112 97 73 86 72 3233 2722.1800000000 96 3233 5 5 2721.6100000000 2722.9800000000 1.3700000000 562 4828 0.5172413793 86 87 2722.0400000000 100.6695160268 5 100 113.0000000000 False False 126 83 58 97 201 3234 2746.8600000000 96 3234 18 16 2745.3100000000 2747.6600000000 2.3500000000 568 7533 1.0000000000 1 1 2746.8600000000 88.9375000000 16 100 88.9375000000 False False 62 123 75 89 60 86 109 113 169 89 117 62 62 84 60 63 3235 2788.7700000000 96 3235 35 27 2785.9000000000 2791.0100000000 5.1100000000 576 7532 1.0000000000 1 1 2788.7700000000 80.1481481481 27 60 80.1481481481 False False 75 119 97 124 108 82 72 65 82 81 54 65 64 76 89 60 115 55 72 106 58 52 72 53 98 90 80 3236 2800.0000000000 96 3236 94 94 2799.7100000000 2800.4000000000 0.6900000000 578 5699 0.9534883720 14 43 2800.0000000000 768.0534987648 94 100 1871.0106382978 False False 2188 1543 960 1450 617 3193 2831 2548 2686 2875 950 3745 1309 2769 1786 2415 2440 1909 2732 3189 2490 1590 2611 2163 1748 1928 1517 2666 903 829 2861 1331 1228 1432 851 1901 1234 1072 1616 1249 3595 3062 1552 1668 1917 3301 1564 1134 1581 1584 1287 806 1783 2601 2251 3323 1955 1480 1743 1059 1618 2223 1476 1997 856 2025 1723 885 1742 2215 2863 2077 1068 1779 1291 1440 1868 1744 694 1289 1503 2058 1948 2971 3213 1661 1895 1519 1133 978 980 3277 1962 1303 3237 2821.6600000000 96 3237 64 52 2818.4400000000 2826.4800000000 8.0400000000 581 6620 2.0000000000 2 2 2820.9600000000 100.0000000000 52 83 114.1730769230 False False 99 68 124 168 65 68 267 232 60 153 72 239 64 69 280 86 138 155 79 59 264 52 58 85 74 117 80 120 176 73 132 113 78 141 65 110 113 68 138 189 149 75 64 73 138 65 101 132 74 104 90 81 3238 2833.2600000000 96 3238 7 6 2832.5500000000 2833.7100000000 1.1600000000 585 5158 0.8395061728 153 162 2833.0900000000 171.2016119124 6 100 226.5000000000 False False 264 151 182 70 142 550 3239 2945.8400000000 96 3239 48 37 2942.7000000000 2948.6700000000 5.9700000000 606 6904 2.0000000000 1 1 2945.8400000000 102.0810810810 37 67 102.0810810810 False False 77 81 87 114 196 155 95 57 83 232 103 71 194 66 97 58 85 164 88 132 161 55 112 71 124 70 73 77 119 99 60 97 64 62 157 60 81 3240 2971.9700000000 96 3240 7 7 2971.6600000000 2973.1800000000 1.5200000000 613 7537 1.0000000000 1 1 2971.9700000000 62.4285714285 7 40 62.4285714285 False False 51 50 58 54 65 81 78 3241 2981.0100000000 96 3241 5 5 2980.0700000000 2981.1800000000 1.1100000000 615 7536 1.0000000000 1 1 2981.0100000000 63.2000000000 5 33 63.2000000000 False False 68 70 58 67 53 3242 3007.1700000000 96 3242 5 5 3006.9500000000 3008.0400000000 1.0900000000 623 7535 1.0000000000 1 1 3007.1700000000 62.4000000000 5 20 62.4000000000 False False 55 68 62 68 59 3243 3024.3600000000 96 3243 8 8 3022.5700000000 3025.7100000000 3.1400000000 624 7534 1.0000000000 1 1 3024.3600000000 66.0000000000 8 33 66.0000000000 False False 58 67 60 53 71 86 62 71 3244 3030.2300000000 96 3244 5 5 3029.3600000000 3030.8400000000 1.4800000000 625 7541 1.0000000000 1 1 3030.2300000000 64.2000000000 5 17 64.2000000000 False False 57 78 67 65 54 3245 3038.9800000000 96 3245 11 10 3037.1800000000 3040.4300000000 3.2500000000 628 7540 1.0000000000 1 1 3038.9800000000 65.6000000000 10 50 65.6000000000 False False 59 69 56 67 53 72 65 74 80 61 3246 3049.6700000000 96 3246 5 5 3049.3500000000 3050.5400000000 1.1900000000 629 7539 1.0000000000 1 1 3049.6700000000 67.6000000000 5 17 67.6000000000 False False 61 77 69 53 78 3247 3053.1200000000 96 3247 6 6 3052.2400000000 3053.5500000000 1.3100000000 630 7538 1.0000000000 1 1 3053.1200000000 60.5000000000 6 40 60.5000000000 False False 56 63 51 62 53 78 3248 3056.1800000000 96 3248 5 5 3055.8500000000 3056.6700000000 0.8200000000 631 7518 1.0000000000 1 1 3056.1800000000 66.8000000000 5 33 66.8000000000 False False 62 54 67 78 73 3249 3062.1600000000 96 3249 13 10 3059.5900000000 3063.2500000000 3.6600000000 633 7519 1.0000000000 1 1 3062.1600000000 85.4000000000 10 33 85.4000000000 False False 121 75 122 81 83 63 103 66 53 87 3250 3065.6800000000 96 3250 15 15 3064.1900000000 3067.7000000000 3.5100000000 633 7516 1.0000000000 1 1 3065.6800000000 65.2000000000 15 67 65.2000000000 False False 55 67 51 76 77 55 52 61 63 102 50 77 68 60 64 3251 3072.7400000000 96 3251 7 7 3071.9300000000 3074.1400000000 2.2100000000 635 7517 1.0000000000 1 1 3072.7400000000 61.0000000000 7 33 61.0000000000 False False 54 63 78 53 50 62 67 3252 3075.6100000000 96 3252 7 7 3075.0400000000 3076.6300000000 1.5900000000 635 7522 1.0000000000 1 1 3075.6100000000 62.0000000000 7 50 62.0000000000 False False 52 69 57 67 60 57 72 3253 3077.7400000000 96 3253 5 5 3077.5300000000 3077.8900000000 0.3600000000 636 7523 1.0000000000 1 1 3077.7400000000 62.2000000000 5 17 62.2000000000 False False 66 51 65 59 70 3254 3080.5900000000 96 3254 5 5 3079.5000000000 3081.3300000000 1.8300000000 637 7520 1.0000000000 1 1 3080.5900000000 66.2000000000 5 20 66.2000000000 False False 69 63 66 68 65 3255 3089.7000000000 96 3255 9 8 3088.8600000000 3091.1800000000 2.3200000000 639 7521 1.0000000000 1 1 3089.7000000000 58.8750000000 8 33 58.8750000000 False False 53 58 53 56 66 58 63 64 3256 3094.9700000000 96 3256 10 9 3093.3300000000 3095.9900000000 2.6600000000 641 7526 1.0000000000 1 1 3094.9700000000 65.0000000000 9 20 65.0000000000 False False 56 65 60 62 71 61 70 79 61 3257 3101.2800000000 96 3257 8 8 3100.1000000000 3102.1100000000 2.0100000000 642 7527 1.0000000000 1 1 3101.2800000000 67.5000000000 8 33 67.5000000000 False False 77 75 53 78 62 61 70 64 3258 3105.6800000000 96 3258 15 15 3104.2600000000 3106.4900000000 2.2300000000 644 7524 1.0000000000 1 1 3105.6800000000 60.8666666666 15 50 60.8666666666 False False 68 56 64 56 65 59 66 67 68 58 58 50 61 67 50 3259 3110.1400000000 96 3259 12 12 3107.4000000000 3112.4400000000 5.0400000000 645 7525 1.0000000000 1 1 3110.1400000000 60.8333333333 12 33 60.8333333333 False False 56 64 54 59 70 66 58 53 60 55 63 72 3260 3120.9500000000 96 3260 21 19 3118.5600000000 3123.4400000000 4.8800000000 646 7530 1.0000000000 1 1 3120.9500000000 65.4210526315 19 67 65.4210526315 False False 50 74 79 82 52 58 62 63 90 53 62 80 63 60 72 53 69 56 65 3261 3127.9000000000 96 3261 11 11 3126.6700000000 3129.1700000000 2.5000000000 647 7531 1.0000000000 1 1 3127.9000000000 63.9090909090 11 33 63.9090909090 False False 68 71 54 60 69 68 60 55 60 52 86 3262 3133.4300000000 96 3262 29 23 3130.0900000000 3136.1700000000 6.0800000000 648 7528 1.0000000000 1 1 3133.4300000000 64.4782608695 23 50 64.4782608695 False False 65 59 69 61 88 66 65 61 65 52 63 58 72 66 69 58 63 68 54 68 69 56 68 3263 3138.5500000000 96 3263 5 5 3138.4000000000 3139.2800000000 0.8800000000 650 7529 1.0000000000 1 1 3138.5500000000 62.6000000000 5 33 62.6000000000 False False 83 59 55 64 52 3264 3142.7200000000 96 3264 17 14 3140.3200000000 3144.6300000000 4.3100000000 651 7468 1.0000000000 1 1 3142.7200000000 68.1428571428 14 40 68.1428571428 False False 59 60 99 59 68 59 93 74 56 68 69 72 66 52 3265 3146.2600000000 96 3265 5 5 3145.7500000000 3146.5600000000 0.8100000000 652 7467 1.0000000000 1 1 3146.2600000000 69.0000000000 5 20 69.0000000000 False False 66 55 81 67 76 3266 3150.2400000000 96 3266 23 20 3147.7200000000 3153.4700000000 5.7500000000 653 7470 1.0000000000 1 1 3150.2400000000 70.8000000000 20 60 70.8000000000 False False 64 77 58 95 50 59 53 82 71 86 68 66 68 69 70 83 69 99 59 70 3267 3157.6600000000 96 3267 7 7 3156.6500000000 3158.2800000000 1.6300000000 655 7469 1.0000000000 1 1 3157.6600000000 67.5714285714 7 33 67.5714285714 False False 79 71 64 62 63 67 67 3268 3161.1600000000 96 3268 13 11 3159.3200000000 3162.6100000000 3.2900000000 656 7465 1.0000000000 1 1 3161.1600000000 74.0000000000 11 33 74.0000000000 False False 101 57 54 99 65 65 54 57 132 68 62 3269 3167.2800000000 96 3269 27 23 3163.4900000000 3169.3200000000 5.8300000000 658 7464 1.0000000000 1 1 3167.2800000000 68.1304347826 23 50 68.1304347826 False False 70 75 62 61 92 68 67 70 72 62 71 82 68 68 64 77 67 62 75 70 50 51 63 3270 3181.4400000000 96 3270 104 58 3170.4400000000 3193.0200000000 22.5800000000 660 7466 1.0000000000 1 1 3181.4400000000 69.8620689655 58 83 69.8620689655 False False 74 71 62 61 58 85 72 66 79 69 80 58 71 61 75 67 73 67 54 63 57 74 77 73 67 56 92 54 73 62 69 51 73 62 70 61 70 55 66 68 68 76 66 102 67 67 78 68 58 107 59 79 76 102 83 75 61 64 3271 3200.0000000000 96 3271 100 94 3199.0900000000 3201.4100000000 2.3200000000 663 5641 0.7878787878 12 33 3200.0000000000 465.7006115914 94 100 1033.0000000000 False False 1628 547 474 508 198 2656 1404 962 998 2153 201 2588 848 940 1388 1160 936 851 918 2202 1710 1027 2025 1636 585 1615 414 1646 265 279 2229 783 775 452 534 1380 355 313 617 869 2657 2218 731 995 763 2582 952 528 672 482 686 666 1074 1759 1338 2737 843 587 1182 773 1080 1798 383 905 241 826 753 552 1032 682 1364 1264 487 861 752 676 936 537 323 458 350 1226 691 1754 2212 1130 747 521 400 262 452 2318 1372 463 3272 3210.8200000000 96 3272 14 13 3207.9000000000 3213.1800000000 5.2800000000 664 7476 1.0000000000 1 1 3210.8200000000 65.6153846153 13 50 65.6153846153 False False 83 61 78 61 77 68 70 69 71 57 50 53 55 3273 3216.2500000000 96 3273 25 23 3214.0100000000 3217.4500000000 3.4400000000 665 7475 1.0000000000 1 1 3216.2500000000 71.8695652173 23 100 71.8695652173 False False 76 95 62 58 67 94 56 88 85 89 71 72 84 60 66 64 67 64 62 72 71 64 66 3274 3228.6200000000 96 3274 64 45 3221.3400000000 3234.4700000000 13.1300000000 666 7478 1.0000000000 1 1 3228.6200000000 72.2222222222 45 83 72.2222222222 False False 74 71 52 64 68 59 74 52 55 64 68 82 114 193 54 102 57 73 84 67 53 55 69 80 68 69 74 71 72 62 83 82 62 82 56 76 75 57 65 69 61 68 73 81 60 3275 3236.3700000000 96 3275 15 14 3235.5900000000 3237.4300000000 1.8400000000 668 7477 1.0000000000 1 1 3236.3700000000 73.0000000000 14 50 73.0000000000 False False 103 67 60 70 68 70 75 55 77 73 58 67 89 90 3276 3240.7300000000 96 3276 23 19 3238.2000000000 3242.2000000000 4.0000000000 669 7472 1.0000000000 1 1 3240.7300000000 68.7894736842 19 50 68.7894736842 False False 61 65 54 59 62 71 67 57 58 55 92 66 66 82 92 67 85 66 82 3277 3243.7400000000 96 3277 10 10 3243.0700000000 3244.0400000000 0.9700000000 670 7471 1.0000000000 1 1 3243.7400000000 67.4000000000 10 33 67.4000000000 False False 83 57 68 68 58 80 66 67 74 53 3278 3267.9600000000 96 3278 297 85 3244.9400000000 3288.1200000000 43.1800000000 673 7474 1.0000000000 1 1 3267.9600000000 79.9647058823 85 100 79.9647058823 False False 90 82 104 63 94 78 59 98 80 80 81 85 70 88 76 54 87 78 66 73 72 86 86 73 74 82 66 58 68 91 78 67 82 85 91 56 71 77 78 62 76 75 64 59 76 80 72 147 85 83 71 71 78 88 72 94 99 85 93 61 76 80 97 76 89 101 59 93 89 67 100 95 84 80 89 90 86 88 80 87 63 74 82 67 87 3279 3289.4600000000 96 3279 9 9 3288.9700000000 3289.8300000000 0.8600000000 678 7473 1.0000000000 1 1 3289.4600000000 66.8888888888 9 20 66.8888888888 False False 52 55 77 74 69 69 80 50 76 3280 3484.6900000000 96 3280 4741 94 3290.7800000000 3595.1800000000 304.4000000000 740 7455 1.0000000000 1 1 3484.6900000000 146.5106382978 94 100 146.5106382978 False False 132 172 100 101 191 114 220 135 154 113 134 124 135 248 122 145 188 122 212 173 141 136 125 166 128 129 106 96 149 118 156 106 108 152 172 138 201 111 133 96 107 186 120 247 141 93 76 158 122 151 103 157 154 115 163 126 141 153 145 168 215 114 156 131 156 204 114 220 194 124 120 152 171 183 101 112 160 230 121 153 95 197 149 138 113 136 221 142 241 109 147 197 121 107 3281 3978.0900000000 96 3281 23344 94 3597.3700000000 4337.5300000000 740.1600000000 884 7456 1.0000000000 1 1 3978.0900000000 848.5744680851 94 100 848.5744680851 False False 1661 306 326 304 244 3699 849 501 525 3360 269 1642 811 444 1375 806 505 433 451 1347 1390 980 1787 1646 285 2245 254 1228 267 279 1707 617 676 256 447 1107 254 270 458 684 2847 1983 502 586 412 3332 998 352 375 281 433 604 901 1262 959 2858 507 397 768 724 817 2229 310 455 262 439 466 462 773 300 718 594 245 567 427 509 548 343 259 298 231 1166 469 1479 1932 805 456 281 429 213 354 1722 1198 234 3282 984.2100000000 97 3282 25 21 983.4200000000 985.3700000000 1.9500000000 1 7063 2.0000000000 1 2 984.2100000000 138.1783267128 21 67 161.2380952380 False False 83 328 93 142 105 73 133 84 89 130 130 88 107 175 135 64 126 108 352 653 188 3283 1000.0000000000 97 3283 94 94 999.6300000000 1000.3100000000 0.6800000000 6 7457 1.0000000000 1 1 1000.0000000000 407.2659574468 94 100 407.2659574468 False False 380 432 365 306 417 480 697 565 538 425 272 405 294 559 305 656 610 455 631 400 384 340 398 453 412 402 222 436 400 396 401 359 385 427 382 332 425 354 506 345 328 465 294 175 355 395 324 426 469 426 303 320 350 408 384 458 490 275 323 419 370 500 349 545 241 575 490 411 361 558 660 228 422 422 337 266 287 458 362 308 316 426 477 686 454 290 529 431 291 395 356 436 445 263 3284 1014.1200000000 97 3284 83 66 1011.6900000000 1016.5800000000 4.8900000000 10 7454 1.0000000000 1 1 1014.1200000000 126.7121212121 66 100 126.7121212121 False False 99 217 64 87 100 133 145 86 124 62 90 83 79 139 71 165 62 438 68 126 73 213 110 60 122 145 76 182 96 132 99 138 54 112 100 162 103 88 179 87 82 191 117 131 121 59 78 82 82 158 109 187 69 185 107 71 127 595 96 156 160 188 61 120 145 117 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 3285 1031.4100000000 97 3285 94 94 1031.0700000000 1031.8400000000 0.7700000000 15 5 0.9473684210 7 19 1031.4200000000 474.0901651978 94 100 1393.0744680851 False False 1466 1393 1822 1003 1447 2229 1842 2061 2176 987 878 1552 1310 1717 1063 1572 1626 1389 1581 2076 1851 1114 1326 1578 1632 608 1009 1994 1654 1188 1356 617 1118 1895 1075 1986 1985 1395 1240 1279 2478 1667 1495 951 1217 1175 650 548 1092 1910 1289 622 818 2193 1867 1559 1395 1465 1180 473 1062 1947 1797 1326 1046 1080 1796 486 1420 1750 2269 1236 507 1638 1228 1499 1104 1081 1050 1256 654 1594 1983 767 1651 1131 1628 2079 1548 748 870 2190 1408 986 3286 1044.2500000000 97 3286 7 5 1043.1100000000 1045.1800000000 2.0700000000 20 6791 1.0000000000 4 4 1044.2400000000 100.0000000000 5 100 226.0000000000 False False 130 401 328 122 149 3287 1060.7100000000 97 3287 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 20 46 1060.6400000000 2706.6544724213 5 100 9504.4000000000 False False 8767 8680 9646 7021 13408 3288 1089.2400000000 97 3288 66 56 1087.7900000000 1092.3300000000 4.5400000000 27 7461 1.0000000000 1 1 1089.2400000000 86.7857142857 56 100 86.7857142857 False False 64 68 115 75 139 85 107 65 91 62 85 96 68 110 84 111 109 116 165 83 67 65 109 73 71 166 83 60 67 92 78 98 99 80 57 72 65 115 59 74 103 68 62 102 65 61 94 63 65 69 135 131 74 57 87 76 3289 1118.5500000000 97 3289 8 8 1118.2700000000 1119.8000000000 1.5300000000 34 7462 1.0000000000 1 1 1118.5500000000 62.3750000000 8 67 62.3750000000 False False 66 92 59 54 53 53 62 60 3290 1140.8400000000 97 3290 5 5 1140.1700000000 1141.3800000000 1.2100000000 38 106 1.0000000000 16 43 1140.7500000000 477.5021472923 5 100 1982.0000000000 False False 2320 1683 1964 518 3425 3291 1161.8700000000 97 3291 49 43 1161.1300000000 1163.0500000000 1.9200000000 42 7463 1.0000000000 1 1 1161.8700000000 72.4418604651 43 100 72.4418604651 False False 57 61 71 108 77 82 58 117 88 79 72 64 59 76 62 82 56 58 69 76 53 87 89 78 77 53 66 81 86 95 62 69 69 71 87 69 65 59 66 80 51 61 69 3292 1178.0800000000 97 3292 31 30 1177.0100000000 1179.2700000000 2.2600000000 49 114 0.7333333333 23 30 1178.2800000000 864.8282223726 30 100 502.3666666666 False False 782 66 461 802 144 809 331 81 169 543 673 726 593 121 971 899 825 791 655 57 852 669 371 246 69 685 988 132 394 166 3293 1187.7600000000 97 3293 104 93 1187.0600000000 1188.6500000000 1.5900000000 51 7458 1.0000000000 1 1 1187.7600000000 131.3440860215 93 100 131.3440860215 False False 116 134 85 129 123 148 191 181 190 137 131 198 82 174 76 195 183 177 220 188 252 110 134 129 200 121 119 116 102 98 159 86 69 156 87 106 138 109 145 69 193 126 98 110 136 179 84 117 117 114 76 68 118 176 133 186 130 101 108 99 142 198 168 162 71 195 105 69 95 183 172 132 141 123 70 82 106 97 93 134 103 159 218 158 101 163 134 88 108 85 147 94 87 3294 1192.5900000000 97 3294 64 55 1191.8100000000 1193.8000000000 1.9900000000 52 7459 1.0000000000 1 1 1192.5900000000 127.3636363636 55 100 127.3636363636 False False 95 208 92 141 64 122 68 74 79 143 120 111 74 84 121 127 109 64 122 238 87 183 111 197 101 120 279 57 141 71 193 157 60 200 119 99 172 218 67 52 168 133 176 182 84 160 96 152 175 86 151 88 80 174 160 3295 1196.8000000000 97 3295 12 11 1196.4000000000 1197.2200000000 0.8200000000 53 7460 1.0000000000 1 1 1196.8000000000 92.8181818181 11 50 92.8181818181 False False 103 61 89 78 68 148 133 71 132 66 72 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 3296 1200.0000000000 97 3296 94 94 1199.6800000000 1200.2900000000 0.6100000000 53 6037 0.8750000000 7 8 1200.0000000000 103.7865309297 94 100 2951.7234042553 False False 2369 3402 2375 2678 2373 3685 4094 3823 4716 2935 3340 3915 2329 4784 2155 4856 4452 2988 3986 3753 3182 2307 3003 3599 4013 2419 2395 3605 2372 2007 2632 2510 2565 2661 2308 2360 3260 2313 3872 2258 3529 3603 2554 2163 2640 3200 2577 2949 2636 2562 2401 2479 2608 3018 3471 3096 3645 2229 1918 2190 2336 3553 3446 3233 2283 3624 3069 2287 2391 3539 4666 2151 3189 2519 1757 2332 2060 3075 2454 2571 3177 2282 3760 4195 3151 2110 4037 2830 2021 2597 2367 2972 2822 2489 3297 1236.7000000000 97 3297 54 43 1234.8200000000 1238.0100000000 3.1900000000 67 7488 1.0000000000 1 1 1236.7000000000 79.2558139534 43 67 79.2558139534 False False 60 54 100 66 72 70 95 75 64 83 88 109 69 143 91 78 81 59 135 67 95 136 79 110 76 69 80 88 51 75 77 53 83 75 75 65 62 60 69 72 69 55 75 3298 1254.0900000000 97 3298 11 11 1253.2300000000 1254.6100000000 1.3800000000 71 7487 1.0000000000 1 1 1254.0900000000 75.9090909090 11 67 75.9090909090 False False 93 58 109 59 68 75 95 65 94 56 63 3299 1259.3500000000 97 3299 79 75 1258.9100000000 1259.9000000000 0.9900000000 72 5978 0.7500000000 1 4 1259.3400000000 103.3443038439 75 100 103.2133333333 False False 102 90 68 70 131 96 112 123 323 96 118 125 100 72 95 121 123 68 63 114 90 91 181 109 67 102 302 107 87 75 82 72 105 125 82 69 82 77 118 79 63 77 110 87 78 94 60 93 97 71 92 106 76 98 105 72 58 72 82 61 90 147 81 113 216 95 94 318 162 83 83 68 62 89 76 3300 1263.2600000000 97 3300 50 47 1262.5100000000 1263.7700000000 1.2600000000 73 7486 1.0000000000 1 1 1263.2600000000 110.4680851063 47 100 110.4680851063 False False 128 93 80 54 170 73 107 55 109 224 57 55 79 214 66 219 117 91 53 90 68 84 120 76 63 63 180 246 137 65 227 118 124 117 56 206 55 56 62 60 100 162 135 94 114 145 125 3301 1274.9100000000 97 3301 5 5 1274.7300000000 1275.1800000000 0.4500000000 77 219 0.8571428571 4 14 1274.9200000000 685.5199920023 5 100 1074.6000000000 False False 1296 1002 711 1178 1186 3302 1292.6600000000 97 3302 8 8 1292.2700000000 1293.3500000000 1.0800000000 84 6011 1.6000000000 4 5 1292.7800000000 142.3023955715 8 50 170.2500000000 False False 150 123 108 122 268 51 462 78 3303 1296.2900000000 97 3303 35 34 1295.8700000000 1296.9900000000 1.1200000000 85 309 0.8181818181 6 11 1296.3100000000 184.9113867122 34 100 475.1176470588 False False 1036 91 147 473 858 206 829 382 89 182 790 721 906 658 119 1155 595 797 776 474 80 741 715 356 336 77 769 682 62 64 312 403 181 92 3304 1301.6300000000 97 3304 5 5 1301.5700000000 1301.8600000000 0.2900000000 89 7006 0.5000000000 2 6 1301.1800000000 304.3785980742 5 100 766.6000000000 False False 919 733 542 747 892 3305 1335.6200000000 97 3305 5 5 1335.4900000000 1335.8800000000 0.3900000000 103 404 0.8923076923 37 65 1335.6200000000 493.7532636795 5 100 1395.4000000000 False False 2014 1424 1229 781 1529 3306 1338.5000000000 97 3306 35 30 1337.9900000000 1339.2800000000 1.2900000000 104 7492 1.0000000000 1 1 1338.5000000000 83.5666666666 30 67 83.5666666666 False False 63 61 95 55 94 100 85 71 63 71 81 74 131 80 72 64 78 97 79 62 169 66 89 78 100 69 179 58 62 61 3307 1346.2200000000 97 3307 75 66 1345.4800000000 1346.9400000000 1.4600000000 110 7491 1.0000000000 1 1 1346.2200000000 154.9242424242 66 100 154.9242424242 False False 75 132 419 151 251 422 79 439 75 70 104 156 339 81 162 92 109 146 81 70 144 70 220 209 101 128 60 217 101 107 100 121 169 105 176 109 86 211 116 114 108 76 117 123 92 198 78 455 171 248 95 273 539 184 139 101 99 84 102 86 51 191 100 93 218 87 3308 1373.1100000000 97 3308 7 6 1372.5600000000 1373.5000000000 0.9400000000 118 7490 1.0000000000 1 1 1373.1100000000 65.0000000000 6 33 65.0000000000 False False 64 58 68 67 63 70 3309 1395.5600000000 97 3309 5 5 1395.2700000000 1395.8300000000 0.5600000000 127 469 0.7000000000 2 10 1395.6400000000 773.6693185204 5 100 1121.2000000000 False False 1400 950 923 815 1518 3310 1401.1100000000 97 3310 17 17 1400.5600000000 1401.8600000000 1.3000000000 128 7489 1.0000000000 1 1 1401.1100000000 85.0000000000 17 100 85.0000000000 False False 71 98 125 60 62 92 63 144 142 127 52 59 62 63 91 54 80 3311 1406.3800000000 97 3311 29 25 1405.3200000000 1407.0400000000 1.7200000000 130 451 0.5000000000 3 10 1406.3800000000 160.1582430125 25 100 90.4400000000 False False 91 74 71 236 53 188 56 75 68 96 65 85 85 71 193 98 93 83 88 74 84 53 59 61 61 3312 1419.1000000000 97 3312 84 81 1418.4700000000 1419.4800000000 1.0100000000 135 7482 1.0000000000 1 1 1419.1000000000 216.0740740740 81 100 216.0740740740 False False 103 240 221 172 74 155 307 452 73 356 447 160 422 99 189 413 154 414 398 417 211 229 208 56 215 363 69 282 115 139 68 125 151 78 88 175 232 236 271 70 85 92 92 297 259 263 388 148 140 362 197 124 245 281 214 124 311 285 398 326 291 54 209 270 285 317 191 237 63 365 170 217 164 159 84 89 343 57 201 327 131 3313 1428.5100000000 97 3313 5 5 1428.0400000000 1428.7800000000 0.7400000000 138 7483 1.0000000000 1 1 1428.5100000000 57.6000000000 5 20 57.6000000000 False False 58 58 66 56 50 3314 1447.7000000000 97 3314 11 10 1447.4700000000 1448.2000000000 0.7300000000 145 7480 1.0000000000 1 1 1447.7000000000 67.7000000000 10 83 67.7000000000 False False 62 62 91 64 72 66 68 62 65 65 3315 1452.5100000000 97 3315 45 41 1451.9500000000 1453.1600000000 1.2100000000 147 7481 1.0000000000 1 1 1452.5100000000 71.5853658536 41 83 71.5853658536 False False 54 69 65 63 53 58 78 132 72 74 77 73 64 75 71 103 60 74 60 66 66 78 68 62 96 74 76 60 85 82 55 64 70 64 62 68 77 69 58 82 78 3316 1455.6400000000 97 3316 35 34 1455.3200000000 1456.5300000000 1.2100000000 149 7479 1.0000000000 1 1 1455.6400000000 70.0882352941 34 83 70.0882352941 False False 58 89 67 61 118 69 119 74 59 55 81 63 85 59 60 67 76 74 66 72 75 64 58 60 54 73 60 79 77 65 61 73 57 55 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 3317 1462.7900000000 97 3317 77 74 1462.2600000000 1464.1800000000 1.9200000000 150 549 0.8225806451 46 62 1462.7000000000 3527.7003181765 74 100 993.8918918918 False False 122 422 5062 1708 1686 6426 385 6116 70 424 1037 209 2654 71 1129 1354 79 159 834 113 327 516 2843 513 670 1522 159 1545 1072 1153 95 173 438 2546 477 1136 91 1423 572 359 153 291 1335 931 639 568 135 1135 902 1377 116 2524 88 533 2101 206 1941 4254 518 318 143 152 293 78 122 60 213 456 66 110 316 116 62 3606 3318 1477.3700000000 97 3318 84 84 1476.7000000000 1478.3400000000 1.6400000000 156 736 0.8803418803 88 117 1477.3100000000 256.4771011020 84 100 690.5476190476 False False 1509 833 819 407 167 1654 795 1292 298 517 196 94 2129 142 764 732 182 410 1994 863 1460 549 527 262 162 515 822 707 158 874 465 391 1078 556 1291 794 560 283 806 181 910 362 606 285 1489 639 111 158 939 464 355 776 474 438 254 771 299 566 605 679 782 148 2279 210 1230 712 1096 966 1234 265 1272 181 1545 73 253 1780 923 341 1282 434 703 225 168 486 3319 1500.0000000000 97 3319 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 7 31 1500.0000000000 2493.5515913895 94 100 6033.8936170212 False False 5949 6365 4955 4732 4237 9278 7663 8450 11475 6395 5867 8027 3982 10609 4511 8124 9381 5651 8939 8795 7822 4822 5856 6664 7675 3645 5333 7442 5024 3681 6552 4394 5001 5878 3741 5509 5899 5305 6834 4569 7679 7488 4334 5571 5683 6749 4446 3576 6671 5532 4329 2556 4893 6478 6663 6563 7204 5036 4716 2625 4427 7455 6116 6973 4653 7255 6393 2690 4372 7551 11094 5507 3344 6653 5038 5516 5484 7528 3932 5700 6536 6329 6452 9266 8113 3896 7491 5422 5389 4445 4428 7160 5860 4895 3320 1513.7800000000 97 3320 5 5 1513.5300000000 1514.3000000000 0.7700000000 166 666 4.1250000000 1 8 1513.7800000000 507.3712279645 5 100 716.4000000000 False False 1295 1194 361 277 455 3321 1518.8200000000 97 3321 12 8 1517.6200000000 1519.9300000000 2.3100000000 169 7485 1.0000000000 1 1 1518.8200000000 136.1250000000 8 50 136.1250000000 False False 67 90 137 189 192 69 286 59 3322 1522.7200000000 97 3322 86 53 1521.3400000000 1525.0100000000 3.6700000000 170 695 0.3076923076 10 13 1524.3800000000 1505.5797104684 53 100 189.1320754716 False False 95 64 56 76 97 76 67 2049 53 88 69 70 121 78 78 1442 125 105 401 68 132 83 96 61 59 65 68 92 99 86 101 52 59 155 68 75 52 60 103 92 89 62 71 71 892 76 1306 66 91 56 80 170 58 3323 1528.6400000000 97 3323 82 77 1527.9900000000 1529.8800000000 1.8900000000 171 862 5.0000000000 1 1 1528.6400000000 159.4155844155 77 100 159.4155844155 False False 156 169 136 67 178 175 192 157 188 154 84 160 66 165 180 100 187 246 278 117 128 227 296 147 150 76 233 157 195 176 99 141 166 418 238 102 73 208 359 202 103 100 61 127 354 164 180 181 100 160 146 315 141 159 72 178 84 86 281 91 103 119 114 105 163 109 178 211 95 238 117 105 147 85 141 63 153 3324 1553.8700000000 97 3324 75 55 1552.6500000000 1554.7500000000 2.1000000000 184 7484 1.0000000000 1 1 1553.8700000000 104.0909090909 55 100 104.0909090909 False False 59 83 93 69 80 116 83 407 90 117 101 75 66 101 56 69 80 123 117 249 103 53 56 86 66 70 95 69 74 96 69 62 131 69 73 84 144 100 339 85 64 100 63 75 102 59 104 101 93 60 71 67 152 101 355 3325 1562.7200000000 97 3325 29 24 1561.9100000000 1563.6000000000 1.6900000000 187 6700 2.0000000000 1 1 1562.7200000000 74.8333333333 24 83 74.8333333333 False False 96 70 57 59 63 81 64 83 62 63 79 50 92 71 65 72 83 98 95 115 54 57 77 90 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 3326 1568.1200000000 97 3326 55 54 1567.3800000000 1568.4100000000 1.0300000000 189 836 0.1351351351 9 37 1568.1200000000 836.0592262401 54 100 314.2592592592 False False 554 140 87 501 136 170 413 64 179 489 742 82 307 733 77 312 84 66 499 262 91 618 85 443 234 563 270 288 73 582 243 212 504 72 485 65 266 990 144 207 50 308 393 157 704 314 127 261 252 487 301 193 353 738 3327 1571.5900000000 97 3327 88 87 1570.2900000000 1572.1200000000 1.8300000000 191 1057 3.3000000000 5 10 1570.8800000000 393.6989994474 87 100 700.6896551724 False False 345 523 1034 552 1200 1441 178 1179 2181 1007 730 569 1204 223 1019 190 585 2601 820 465 284 1254 1190 846 467 1119 321 112 633 556 269 897 111 300 976 319 427 296 1232 395 807 156 671 1094 765 178 879 1305 440 1118 2149 1678 409 468 83 415 480 650 135 574 162 357 169 1262 1113 799 1263 340 317 316 154 93 494 366 870 107 857 542 68 392 1701 499 509 151 1998 1447 110 3328 1583.5500000000 97 3328 27 24 1583.1100000000 1584.2200000000 1.1100000000 197 1035 1.7500000000 6 8 1583.5700000000 113.6421888718 24 100 136.3333333333 False False 131 116 148 98 198 175 160 95 91 220 124 152 262 130 99 167 107 202 116 131 90 99 98 63 3329 1588.2100000000 97 3329 51 48 1587.4800000000 1589.1100000000 1.6300000000 200 7653 0.5000000000 2 4 1588.1100000000 121.1627718444 48 100 123.0208333333 False False 91 91 113 88 129 162 206 164 85 124 90 77 202 144 116 143 199 79 78 63 95 182 184 73 121 71 77 192 185 161 89 81 98 209 84 132 74 69 101 91 123 111 160 157 100 123 218 100 3330 1599.8000000000 97 3330 96 71 1598.5600000000 1602.8900000000 4.3300000000 206 961 2.0000000000 1 1 1599.8000000000 173.8028169014 71 100 173.8028169014 False False 78 110 71 55 124 157 79 426 336 157 258 135 120 82 80 400 92 117 58 120 197 238 327 518 67 81 253 84 219 66 106 145 144 80 501 136 112 165 655 315 85 100 109 481 267 378 79 109 81 66 116 98 162 55 162 98 66 95 58 70 240 130 190 467 153 93 105 202 209 226 126 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 3331 1608.2600000000 97 3331 5 5 1607.7300000000 1608.3800000000 0.6500000000 208 915 0.7000000000 18 20 1608.3000000000 139.1066175699 5 100 294.6000000000 False False 391 554 227 117 184 3332 1613.0200000000 97 3332 42 38 1612.0300000000 1613.9700000000 1.9400000000 210 1017 5.0000000000 1 1 1613.0200000000 218.1052631578 38 100 218.1052631578 False False 259 66 69 245 326 71 61 71 543 389 62 87 262 198 88 88 238 170 82 173 257 58 279 231 281 78 226 430 442 76 62 474 101 377 360 228 279 501 3333 1629.1300000000 97 3333 45 45 1628.5500000000 1630.0800000000 1.5300000000 220 1259 0.8400000000 74 125 1629.1000000000 1338.5647595324 45 100 1464.2444444444 False False 1878 446 362 2710 2899 1620 386 3802 3245 1167 64 294 3722 174 110 336 1498 126 677 4322 2215 926 152 4274 2975 2712 355 287 292 4384 259 69 1023 212 247 3350 186 91 185 2751 1754 1575 745 4511 523 3334 1632.1300000000 97 3334 11 11 1631.5400000000 1632.9900000000 1.4500000000 221 6220 0.3333333333 2 6 1632.4600000000 100.1712616355 11 33 485.6363636363 False False 69 58 56 67 82 82 71 62 78 61 4656 3335 1641.8600000000 97 3335 10 7 1641.7500000000 1642.8300000000 1.0800000000 227 7654 1.0000000000 1 1 1641.8600000000 69.4285714285 7 80 69.4285714285 False False 89 76 63 63 70 62 63 3336 1645.5100000000 97 3336 33 30 1645.0500000000 1645.9900000000 0.9400000000 228 1386 9.0000000000 1 1 1645.5100000000 135.5666666666 30 100 135.5666666666 False False 58 73 191 347 85 54 238 125 119 139 62 92 76 73 107 62 95 181 73 331 100 96 66 328 361 61 188 56 87 143 3337 1663.9700000000 97 3337 7 5 1663.2900000000 1664.6600000000 1.3700000000 236 1243 13.0000000000 1 1 1663.9700000000 248.4000000000 5 100 248.4000000000 False False 336 174 139 264 329 3338 1667.1800000000 97 3338 40 37 1666.3500000000 1669.5200000000 3.1700000000 236 1211 11.5000000000 2 2 1667.0100000000 100.0000000000 37 100 576.7567567567 False False 73 63 94 1205 1648 92 79 697 106 174 177 1175 1754 329 90 777 168 79 947 746 649 2018 1739 86 1302 521 1696 69 120 112 96 160 52 67 444 1098 638 3339 1700.8100000000 97 3339 25 20 1700.0900000000 1701.8500000000 1.7600000000 248 1552 7.0000000000 1 1 1700.8100000000 128.8000000000 20 100 128.8000000000 False False 385 54 60 306 59 78 229 73 75 58 70 76 55 116 241 80 365 69 71 56 3340 1709.2300000000 97 3340 11 11 1708.9700000000 1709.4900000000 0.5200000000 251 7645 0.8000000000 1 5 1709.2300000000 4933.0802315084 11 100 3172.7272727272 False False 6191 685 5638 4852 2658 1753 2674 2547 2061 2940 2901 3341 1711.2300000000 97 3341 84 84 1710.4300000000 1712.5700000000 2.1400000000 251 7652 1.0000000000 1 1 1711.2300000000 1123.5119047619 84 100 1123.5119047619 False False 1437 1123 452 973 910 1814 1426 1333 1740 1198 1597 677 1491 1147 601 1333 1234 1705 1849 655 1118 1620 657 1425 1080 1396 954 955 1351 570 485 1447 1339 1101 1176 1139 427 2157 1621 601 1326 1547 2164 703 780 1254 1251 501 385 505 2024 742 2182 1122 536 373 1137 652 1044 945 1109 1102 275 1122 1716 1202 790 1147 504 463 1275 1468 1140 1085 707 1730 1722 1043 1545 509 1172 406 2120 536 3342 1722.4500000000 97 3342 5 5 1722.2100000000 1722.7200000000 0.5100000000 256 1397 0.4000000000 2 75 1722.5800000000 7571.2622851568 5 100 8547.6000000000 False False 14488 6890 5560 4426 11374 3343 1733.6400000000 97 3343 9 9 1733.1400000000 1735.3000000000 2.1600000000 259 1805 0.7317073170 31 41 1733.3600000000 315.8630639642 9 100 386.6666666666 False False 824 478 593 85 73 65 473 831 58 3344 1739.8800000000 97 3344 72 62 1738.7000000000 1740.4000000000 1.7000000000 260 6109 3.0000000000 1 1 1739.8800000000 117.5000000000 62 100 117.5000000000 False False 130 162 125 97 106 165 356 74 87 169 78 95 139 128 100 140 89 225 66 89 225 94 76 83 105 70 138 63 99 109 83 67 68 61 147 61 74 87 145 83 77 104 88 123 78 131 138 131 128 188 67 138 56 116 274 90 354 140 79 82 66 79 3345 1747.9600000000 97 3345 14 12 1747.3600000000 1748.3000000000 0.9400000000 265 1734 0.2592592592 22 27 1747.8300000000 186.0899039976 12 83 80.9166666666 False False 76 60 73 69 138 74 78 109 74 59 100 61 3346 1749.5900000000 97 3346 5 5 1749.3000000000 1749.7200000000 0.4200000000 265 1801 3.0000000000 1 1 1749.5900000000 325.4000000000 5 100 325.4000000000 False False 471 371 191 217 377 3347 1755.0900000000 97 3347 44 40 1754.1100000000 1755.5700000000 1.4600000000 269 7655 0.6666666666 1 3 1755.1000000000 108.4816402063 40 100 92.7500000000 False False 143 70 94 168 69 65 70 64 170 55 63 73 54 61 107 56 63 82 87 74 115 61 134 74 78 168 73 72 118 142 87 66 79 91 189 96 90 99 66 124 3348 1776.4800000000 97 3348 5 5 1776.3300000000 1776.8300000000 0.5000000000 276 7656 1.0000000000 1 1 1776.4800000000 173.6000000000 5 100 173.6000000000 False False 207 182 138 127 214 3349 1790.8500000000 97 3349 14 13 1790.0000000000 1792.0100000000 2.0100000000 280 2176 20.5000000000 1 2 1792.0200000000 316.0056952865 13 100 28479.6923076923 False False 67 77 57 91881 60778 57322 52 75 52 82 58082 101650 61 3350 1800.0000000000 97 3350 94 94 1799.8700000000 1800.1400000000 0.2700000000 283 5781 1.0000000000 6 28 1800.0000000000 1864.0912385878 94 100 8304.5851063829 False False 7243 8025 5680 5828 5347 10588 11487 10443 12153 13788 8365 10867 7315 11796 6317 10523 11136 7700 13978 10785 9067 5473 8725 8850 10030 6622 11278 11316 5864 5313 8207 8927 5834 7588 4497 6746 7242 6333 8420 5732 11918 9857 6296 6798 8370 11794 7393 6238 8025 7255 6700 4765 6444 10019 10568 11750 8795 7108 6452 4937 5231 8804 7525 8879 5637 8970 7846 4606 7146 10395 13077 7475 6269 7304 6393 6594 7154 9211 5246 6874 12262 8007 9860 19317 9832 6532 7850 8429 6255 6633 5432 12679 7618 6379 3351 1804.7000000000 97 3351 88 88 1803.3400000000 1806.5100000000 3.1700000000 284 2055 1.6666666666 1 9 1804.7700000000 2910.4293257709 88 100 7423.2386363636 False False 13931 15249 5154 19430 2297 11037 807 4741 8641 1009 2120 12588 1047 7152 1632 8611 18846 15691 1843 18218 16170 6877 6319 2653 5177 578 1850 12276 1402 5409 646 11914 6529 6493 18096 6749 10173 4054 12348 5472 15236 2536 3709 6244 3618 1510 6570 4753 1994 13597 4510 1349 1898 16987 3753 6698 15787 16352 14877 6281 2531 5159 14321 748 2260 20614 1885 11077 14932 10417 7838 5355 3607 12646 286 15536 1683 1484 17114 345 15119 1467 11664 1712 3810 1048 1640 7459 3352 1813.6500000000 97 3352 87 87 1811.9800000000 1814.3500000000 2.3700000000 287 1908 15.6666666666 2 3 1813.6500000000 120.5547197024 87 100 2844.6206896551 False False 2266 1572 1541 4552 5124 2844 4629 3043 3104 105 3536 4770 3311 2531 4838 261 3844 5219 3035 3903 4595 1956 3304 3135 3023 115 3088 3422 4658 1104 164 2009 3363 141 4773 4610 1420 3289 1579 2916 1964 3039 1128 3264 2908 2949 2270 3223 4922 5050 2950 2872 2833 2071 4478 140 5210 4602 4086 196 671 941 2036 5572 4179 3875 5377 1894 1618 2475 1481 1754 84 1972 2446 5594 196 2635 4739 3934 3172 2471 3420 1278 2882 3796 143 3353 1816.3900000000 97 3353 25 25 1815.2500000000 1817.9300000000 2.6800000000 287 1952 6.0000000000 2 3 1817.4600000000 283.0107129013 25 83 3279.6400000000 False False 3447 4736 4094 2119 4254 4770 2763 1622 468 2491 3752 2550 3516 2249 4466 4575 2822 2759 2874 3706 4739 2593 2908 5290 2428 3354 1835.7400000000 97 3354 5 5 1835.1400000000 1835.8200000000 0.6800000000 294 1829 0.7282608695 31 92 1835.6200000000 538.1499114155 5 100 1085.4000000000 False False 2155 810 702 266 1494 3355 1840.0900000000 97 3355 81 74 1839.2600000000 1841.1700000000 1.9100000000 296 2623 13.5000000000 2 2 1840.1400000000 100.0000000000 74 100 295.6216216216 False False 108 128 153 137 233 197 138 4708 85 232 210 140 57 83 163 149 214 154 168 69 125 134 193 1489 245 145 142 1430 58 209 101 222 367 71 81 126 535 60 233 59 126 150 96 165 99 324 217 128 118 71 109 132 205 372 81 83 117 122 218 125 75 61 564 119 101 2976 145 91 196 281 67 400 114 77 3356 1848.2200000000 97 3356 5 5 1847.9900000000 1848.5500000000 0.5600000000 301 2500 0.7187500000 26 32 1848.2400000000 241.1085954935 5 100 399.4000000000 False False 746 214 258 155 624 3357 1851.2600000000 97 3357 32 31 1850.5100000000 1851.9100000000 1.4000000000 301 2495 0.4640000000 70 125 1851.0500000000 1135.9697322196 31 100 463.2258064516 False False 278 96 107 318 828 483 135 408 83 276 58 1366 1204 206 62 1386 947 1107 65 106 224 965 543 776 71 119 357 98 647 229 812 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 3358 1856.6000000000 97 3358 42 40 1855.8900000000 1857.0200000000 1.1300000000 303 2480 0.0967741935 27 31 1856.5500000000 155.1624304998 40 100 100.2000000000 False False 90 90 59 146 137 76 53 103 147 77 78 122 121 86 160 57 78 120 80 63 181 149 69 71 125 181 140 95 63 65 75 102 76 95 72 75 128 61 84 158 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 3359 1860.6200000000 97 3359 27 27 1860.2600000000 1861.1400000000 0.8800000000 304 2385 0.4844720496 91 161 1860.5200000000 741.7021220427 27 100 467.4444444444 False False 238 72 202 214 815 375 97 391 165 241 132 1266 1063 165 1149 789 1097 175 764 607 659 100 256 265 539 148 637 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 3360 1865.8600000000 97 3360 9 8 1865.7400000000 1867.1200000000 1.3800000000 305 2318 0.8727272727 37 110 1865.8400000000 760.0913186868 8 100 1513.8750000000 False False 82 2783 2414 1364 68 2118 3198 84 3361 1876.7600000000 97 3361 85 70 1872.1500000000 1877.6100000000 5.4600000000 308 3292 21.0000000000 1 1 1876.7600000000 628.3571428571 70 100 628.3571428571 False False 447 96 207 89 215 201 279 135 1842 200 86 730 73 106 65 1782 1093 67 63 181 209 834 1289 676 74 88 86 974 72 3351 137 2971 375 133 3490 2551 2118 185 85 308 539 2017 768 55 153 141 70 121 115 77 165 98 2151 171 74 90 244 1407 839 136 2056 103 67 1613 552 113 65 1787 89 146 3362 1881.8200000000 97 3362 40 38 1881.2400000000 1882.2700000000 1.0300000000 311 3064 0.4814814814 35 81 1881.8200000000 1053.1200730041 38 100 365.9473684210 False False 576 170 98 137 554 69 1221 896 193 159 406 156 67 89 57 466 141 179 53 221 153 121 214 1154 1179 86 108 1155 92 82 736 101 68 838 525 107 1199 80 3363 1883.9800000000 97 3363 7 7 1883.7700000000 1884.5500000000 0.7800000000 311 3094 11.0000000000 2 2 1883.9200000000 100.0000000000 7 100 684.0000000000 False False 1150 74 814 531 218 868 1133 3364 1893.4700000000 97 3364 21 21 1892.7300000000 1894.0000000000 1.2700000000 313 3328 4.5000000000 2 2 1893.5000000000 100.0000000000 21 80 130.2380952380 False False 248 87 81 104 132 61 52 71 129 141 74 63 509 124 426 55 52 88 73 89 76 3365 1900.0000000000 97 3365 94 94 1899.7800000000 1900.1600000000 0.3800000000 314 5485 0.9500000000 6 40 1900.0000000000 4037.7957471904 94 100 13004.3191489362 False False 13095 12859 8077 10367 8485 16836 18903 18454 18905 17162 12627 18261 11523 19303 10166 15924 17889 12755 21829 20043 14771 8715 14906 14586 17821 8591 14412 17492 9717 7985 13464 10496 9701 13516 6517 11385 12874 10948 13757 8602 17664 16177 10388 10342 14378 17104 11057 7914 11910 12457 10262 5623 10954 15646 18052 18519 14108 11715 10208 6082 9736 14798 13108 13753 8824 13132 12658 5534 10657 16291 22782 12153 7948 11958 9940 10918 11276 13661 7350 10945 15558 13342 15411 22226 16137 9691 14104 13840 10189 9696 7827 20485 12215 9984 3366 1909.4800000000 97 3366 6 6 1908.9800000000 1909.9400000000 0.9600000000 315 7658 1.0000000000 1 1 1909.4800000000 117.8333333333 6 80 117.8333333333 False False 149 50 248 89 86 85 3367 1916.1000000000 97 3367 5 5 1915.6600000000 1916.4100000000 0.7500000000 316 2693 0.3076923076 3 13 1914.9400000000 534.0055116898 5 100 437.0000000000 False False 694 386 213 333 559 3368 1920.6800000000 97 3368 7 7 1920.4400000000 1920.8300000000 0.3900000000 316 2756 2.5000000000 1 2 1920.7900000000 103.9309096038 7 50 90.7142857142 False False 70 55 66 61 162 166 55 3369 1932.6100000000 97 3369 21 19 1931.9000000000 1933.3600000000 1.4600000000 323 2969 0.2000000000 13 20 1932.6400000000 127.8632473330 19 67 74.3157894736 False False 70 142 61 63 60 62 82 67 95 65 96 60 80 82 56 66 69 73 63 3370 1937.4100000000 97 3370 11 10 1936.8000000000 1937.8800000000 1.0800000000 326 2853 0.3333333333 9 12 1937.2400000000 116.7062219990 10 67 148.3000000000 False False 166 307 135 192 55 154 83 196 108 87 3371 1940.1800000000 97 3371 83 83 1939.5200000000 1940.7500000000 1.2300000000 326 2964 15.0000000000 1 1 1940.1800000000 691.6024096385 83 100 691.6024096385 False False 159 200 185 816 517 403 636 1042 276 1216 921 888 601 318 655 86 143 1141 1496 411 165 233 964 849 1603 1260 1892 183 283 176 370 177 2055 321 1638 117 1005 161 2941 145 1386 158 1771 1453 991 371 1235 665 478 2018 1180 1323 128 845 693 153 1545 103 99 175 328 801 360 647 199 168 535 183 179 445 388 207 626 1331 493 249 262 990 243 716 210 1509 916 3372 1946.4400000000 97 3372 42 38 1944.0300000000 1947.2800000000 3.2500000000 327 3038 1.0000000000 2 4 1946.5600000000 245.1332589160 38 100 132.5000000000 False False 249 53 55 76 203 207 507 74 63 90 270 84 115 72 72 120 64 75 79 218 182 75 74 399 66 205 122 211 58 123 74 77 108 55 192 80 117 71 3373 1959.8900000000 97 3373 48 41 1958.7600000000 1960.5200000000 1.7600000000 332 7657 1.0000000000 1 1 1959.8900000000 112.7317073170 41 100 112.7317073170 False False 137 145 106 137 195 75 109 96 70 230 103 91 73 69 59 84 107 122 78 341 220 59 142 162 71 97 129 89 88 85 59 108 94 78 68 63 91 57 96 238 101 3374 1978.4900000000 97 3374 76 62 1977.6600000000 1979.4500000000 1.7900000000 336 3718 0.1333333333 8 30 1978.5000000000 252.4829875930 62 100 106.5322580645 False False 78 91 79 125 105 58 91 103 73 171 88 54 54 81 117 116 108 179 142 107 175 103 128 197 132 154 69 85 301 65 147 152 142 58 83 86 55 126 123 125 116 87 84 105 160 150 61 50 80 59 73 131 68 89 63 77 76 114 113 109 148 66 3375 1984.1600000000 97 3375 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 56 156 1984.1200000000 1341.7349191159 5 100 1911.6000000000 False False 2594 1802 1132 1224 2806 3376 1987.4200000000 97 3376 8 5 1986.3100000000 1987.9100000000 1.6000000000 338 7662 1.0000000000 1 1 1987.4200000000 72.6000000000 5 50 72.6000000000 False False 54 96 55 73 85 3377 1997.5400000000 97 3377 73 65 1996.7200000000 1998.9500000000 2.2300000000 341 7661 1.0000000000 1 1 1997.5400000000 140.2461538461 65 100 140.2461538461 False False 108 224 100 123 60 160 172 161 138 370 130 86 113 292 139 70 201 62 158 163 126 120 153 118 153 116 98 115 119 83 85 245 57 120 78 371 100 132 120 200 179 122 188 55 93 175 192 279 58 130 131 136 118 61 172 70 95 131 94 214 191 127 95 160 111 3378 2029.2200000000 97 3378 23 22 2027.4700000000 2030.6000000000 3.1300000000 352 7663 1.0000000000 1 1 2029.2200000000 70.1363636363 22 80 70.1363636363 False False 61 82 89 61 63 78 69 77 52 59 81 56 52 62 59 58 57 58 68 66 172 63 3379 2045.9400000000 97 3379 96 94 2044.9500000000 2047.2000000000 2.2500000000 359 3438 15.0000000000 1 1 2045.9400000000 398.3191489361 94 100 398.3191489361 False False 516 427 188 303 231 743 496 576 537 1066 379 601 171 623 437 443 594 297 649 641 295 355 612 306 465 289 624 281 341 243 593 293 164 386 174 472 349 331 446 197 662 617 237 425 437 676 188 252 427 413 174 121 251 563 262 675 411 220 410 119 372 208 383 276 294 454 411 132 175 485 647 501 280 346 241 237 452 480 143 382 568 286 328 932 683 361 482 357 250 350 173 625 248 226 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 3380 2079.0200000000 97 3380 88 88 2078.3900000000 2080.3200000000 1.9300000000 374 3443 0.7272727272 56 99 2079.0900000000 256.4205833989 88 100 1747.9545454545 False False 630 553 4518 803 6567 8997 840 1332 9119 2670 975 1030 601 584 7530 250 693 1171 1414 794 826 392 1220 909 1285 2416 1337 540 274 3112 2517 853 1495 88 828 1333 407 939 406 2196 598 954 221 1267 1731 800 507 968 9293 635 1507 1176 1367 648 819 159 636 792 969 184 4362 502 568 288 8977 959 8159 6661 465 753 636 329 87 825 892 621 1109 3105 1240 287 587 1064 451 700 216 1576 8597 129 3381 2091.5800000000 97 3381 42 37 2090.8800000000 2092.6900000000 1.8100000000 378 7664 1.0000000000 1 1 2091.5800000000 109.9729729729 37 100 109.9729729729 False False 67 62 64 76 83 237 100 64 135 106 76 129 119 159 115 138 219 210 130 96 68 178 126 80 75 71 90 99 78 61 74 67 232 55 109 58 163 3382 2136.3400000000 97 3382 61 53 2134.2700000000 2137.9700000000 3.7000000000 394 4440 13.5000000000 2 2 2136.3400000000 100.0000000000 53 100 172.3018867924 False False 75 178 249 111 74 58 114 262 134 195 246 214 102 203 107 116 343 89 181 145 82 65 298 226 262 69 170 434 205 241 319 203 96 87 194 192 179 239 195 90 188 204 273 192 113 157 78 157 182 158 107 211 70 3383 2142.4000000000 97 3383 78 76 2141.4800000000 2146.3900000000 4.9100000000 395 4300 0.9328859060 49 149 2142.3100000000 5242.1565194413 76 100 4423.0131578947 False False 1078 6620 1178 10864 919 2383 5270 3694 78 1899 12527 1812 970 1873 8638 11671 3538 1573 8950 533 2941 3531 13843 110 3373 6397 1041 101 1703 13070 10917 11008 729 1741 6793 15882 8784 11361 343 12368 3683 2062 568 5012 1499 8503 3229 3101 3923 9009 3573 8468 9129 11210 1068 768 8352 2323 1685 1612 2556 7238 1118 257 568 2424 1347 257 486 7229 2349 675 1660 305 3863 2936 3384 2151.7400000000 97 3384 7 7 2151.2500000000 2152.1200000000 0.8700000000 399 7660 1.0000000000 1 1 2151.7400000000 132.1428571428 7 100 132.1428571428 False False 140 181 69 84 67 78 306 3385 2159.3000000000 97 3385 7 5 2158.0500000000 2159.9900000000 1.9400000000 400 7659 1.0000000000 1 1 2159.3000000000 91.0000000000 5 83 91.0000000000 False False 109 85 105 64 92 3386 2191.7400000000 97 3386 25 16 2188.8800000000 2193.4000000000 4.5200000000 409 6325 2.0000000000 1 1 2191.7400000000 121.5000000000 16 100 121.5000000000 False False 105 88 80 78 79 97 329 67 452 69 70 71 63 68 160 68 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3387 2200.0000000000 97 3387 94 94 2199.8800000000 2200.2900000000 0.4100000000 411 5530 1.0000000000 5 47 2200.0000000000 5079.5008397150 94 100 13222.6914893617 False False 13102 14616 7514 10730 6924 20112 16968 18577 21982 16059 10763 23794 9657 20067 11288 15709 21093 14517 21738 19812 16731 9297 16209 15153 16382 9575 13087 16903 9787 6202 17427 9447 9353 13733 5419 12787 11636 10618 12756 9859 21306 19867 10272 11517 13682 18449 9702 7202 12570 13430 9485 4900 11351 15070 16024 20433 16111 11525 9701 4798 9963 15971 13423 12786 9611 15303 13711 4627 9074 17810 22060 13825 7450 13343 10694 10316 11959 15199 5547 11730 12621 13241 13787 21814 17420 8912 14815 12678 9209 9305 7246 22062 12425 8218 3388 2244.2400000000 97 3388 96 94 2241.4400000000 2247.2000000000 5.7600000000 427 3975 0.3750000000 11 16 2244.5400000000 293.8008022061 94 100 638.1914893617 False False 708 705 384 774 363 1155 691 769 986 1394 557 805 379 826 687 730 848 842 855 1066 771 572 734 427 626 652 772 437 562 272 887 369 366 586 222 743 713 512 688 403 961 1131 514 588 655 1092 375 384 581 616 391 140 682 786 484 1049 722 401 762 150 837 600 1047 667 506 717 591 133 323 753 922 740 335 658 504 468 631 655 191 539 859 459 426 1353 1053 550 730 529 329 481 233 883 487 499 3389 2286.3300000000 97 3389 65 65 2284.7600000000 2288.8100000000 4.0500000000 438 4067 0.9178082191 42 146 2286.2100000000 1547.8675494702 65 100 6396.0000000000 False False 6902 4423 6264 6173 156 9989 8827 11006 5435 4809 8053 12750 10092 5219 2887 7489 5923 12432 110 12342 3683 71 1309 11264 6716 8814 4480 5056 4534 12456 6012 9201 1713 10566 12752 10637 3061 4394 5545 12813 12504 13082 6254 2237 5280 5206 7327 1099 5508 10062 4991 3120 1613 3057 2683 97 8833 165 3290 4257 12203 4396 8759 1434 11925 3390 2291.1600000000 97 3390 61 60 2290.3000000000 2293.3500000000 3.0500000000 438 4062 0.8023255813 30 86 2291.2600000000 4511.1970724414 60 100 1374.5166666666 False False 1315 557 766 806 1594 1089 2793 677 554 886 5715 2177 611 329 898 716 2043 2695 380 159 1628 797 1362 867 617 569 3447 745 1212 230 1508 3151 1696 341 475 607 2791 4827 6236 785 286 625 672 792 109 684 2307 599 391 183 317 281 1743 380 488 3569 810 1237 181 6166 3391 2301.8000000000 97 3391 34 28 2300.6000000000 2303.9700000000 3.3700000000 440 4647 0.3392857142 57 112 2301.7300000000 894.7003964273 28 100 239.2142857142 False False 188 189 86 344 665 339 83 68 99 168 82 71 136 123 75 134 85 84 561 762 299 116 272 199 489 117 82 782 3392 2341.7600000000 97 3392 5 5 2341.6400000000 2342.3800000000 0.7400000000 457 4621 0.8333333333 30 48 2341.8200000000 265.9646177424 5 100 354.0000000000 False False 414 343 207 281 525 3393 2351.7700000000 97 3393 57 53 2350.9400000000 2352.6100000000 1.6700000000 462 7619 1.0000000000 1 1 2351.7700000000 120.1509433962 53 100 120.1509433962 False False 57 93 67 100 144 123 66 149 133 89 121 178 139 95 85 78 118 261 69 72 61 178 61 149 96 85 252 153 124 119 61 99 65 100 312 186 142 67 65 97 113 202 100 155 67 72 150 122 90 171 81 269 67 3394 2353.7300000000 97 3394 5 5 2353.4700000000 2353.7600000000 0.2900000000 462 5614 1.0000000000 3 3 2353.4800000000 101.6253302476 5 100 151.8000000000 False False 166 149 103 104 237 3395 2359.7500000000 97 3395 47 38 2358.9400000000 2362.6400000000 3.7000000000 463 4784 2.0000000000 1 1 2359.7500000000 85.8684210526 38 100 85.8684210526 False False 72 101 89 86 89 81 119 63 103 103 105 121 119 61 62 73 103 66 99 78 68 93 56 73 112 173 55 68 61 63 97 51 74 107 58 88 114 59 3396 2407.3400000000 97 3396 34 24 2405.2700000000 2408.9800000000 3.7100000000 481 7618 1.0000000000 1 1 2407.3400000000 123.0416666666 24 100 123.0416666666 False False 66 116 360 128 116 51 72 91 140 60 318 78 139 82 63 81 69 98 60 73 276 73 263 80 3397 2414.3900000000 97 3397 5 5 2414.2000000000 2414.5200000000 0.3200000000 481 4593 8.0000000000 1 1 2414.3900000000 151.0000000000 5 100 151.0000000000 False False 250 109 86 77 233 3398 2458.0800000000 97 3398 5 5 2457.2400000000 2458.9500000000 1.7100000000 492 7617 1.0000000000 1 1 2458.0800000000 167.8000000000 5 100 167.8000000000 False False 161 154 96 132 296 3399 2550.5200000000 97 3399 14 13 2550.2300000000 2551.5500000000 1.3200000000 517 6959 0.6666666666 3 3 2550.6000000000 100.0000000000 13 100 70.6923076923 False False 67 76 74 71 79 67 50 73 75 70 91 66 60 3400 2560.7600000000 97 3400 7 6 2560.2600000000 2561.0000000000 0.7400000000 520 7615 1.0000000000 1 1 2560.7600000000 59.3333333333 6 67 59.3333333333 False False 53 60 61 55 61 66 3401 2564.6400000000 97 3401 9 9 2564.0200000000 2565.3100000000 1.2900000000 522 7616 1.0000000000 2 3 2564.8100000000 153.5467836815 9 80 109.6666666666 False False 54 81 82 91 58 54 79 165 323 3402 2577.6000000000 97 3402 9 7 2576.9500000000 2578.0000000000 1.0500000000 525 7613 0.3750000000 6 8 2577.6400000000 137.5706869132 7 80 117.1428571428 False False 179 103 113 87 76 106 156 3403 2604.6900000000 97 3403 86 71 2603.2500000000 2607.1200000000 3.8700000000 530 7614 1.0000000000 1 1 2604.6900000000 127.3943661971 71 100 127.3943661971 False False 141 116 62 206 246 121 133 231 194 165 91 276 149 90 142 215 88 107 191 65 105 114 114 81 66 119 200 73 70 143 66 61 84 228 184 67 122 108 218 114 74 182 69 187 80 161 122 71 134 115 77 108 112 136 130 80 51 112 62 179 71 72 202 193 303 91 70 74 200 78 83 3404 2621.5300000000 97 3404 101 88 2619.1600000000 2625.0200000000 5.8600000000 531 5034 11.0000000000 5 9 2621.2100000000 831.4196552122 88 100 5761.5340909090 False False 5636 4774 2898 6151 5613 8035 8481 8210 6947 1014 8580 6104 7729 6159 8173 3336 3973 7861 8885 7559 6124 3070 8800 8314 9318 652 7621 3408 5703 4653 499 2617 10247 1507 6063 8644 3494 7827 3169 6547 5610 8968 1930 8558 6669 8959 3451 7612 7036 6265 7254 9454 9317 5243 6767 2153 8864 5244 5988 2559 2431 2665 4252 7776 9303 8129 8045 6021 3252 4547 3544 2577 857 4340 654 6571 9516 1487 6793 6055 4817 8623 3308 8372 1601 9334 8005 1844 3405 2631.1700000000 97 3405 7 6 2630.8800000000 2631.8100000000 0.9300000000 534 7611 1.0000000000 2 2 2631.1400000000 100.0000000000 6 80 151.3333333333 False False 135 197 90 149 249 88 3406 2668.1200000000 97 3406 8 7 2667.5800000000 2668.4900000000 0.9100000000 546 4936 0.4166666666 53 60 2668.1800000000 137.0096902787 7 100 129.4285714285 False False 120 77 89 102 161 184 173 3407 2682.4000000000 97 3407 6 6 2681.9900000000 2683.2900000000 1.3000000000 549 7610 1.0000000000 1 1 2682.4000000000 455.8333333333 6 83 455.8333333333 False False 197 1269 167 288 415 399 3408 2692.3400000000 97 3408 8 7 2691.5100000000 2693.3300000000 1.8200000000 554 7624 1.0000000000 1 1 2692.3400000000 99.7142857142 7 83 99.7142857142 False False 88 72 70 69 122 211 66 3409 2701.1300000000 97 3409 21 18 2700.3700000000 2702.0500000000 1.6800000000 556 4882 0.2500000000 12 12 2700.9600000000 392.4706395736 18 100 88.3888888888 False False 56 105 78 86 62 121 65 107 102 69 68 87 73 56 93 130 137 96 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 3410 2716.7900000000 97 3410 5 5 2716.5000000000 2716.9600000000 0.4600000000 561 4902 0.8550724637 46 138 2716.5000000000 738.3891297507 5 100 734.4000000000 False False 701 466 580 385 1540 3411 2721.8600000000 97 3411 14 14 2720.8300000000 2722.3800000000 1.5500000000 562 4828 0.5172413793 30 87 2722.0400000000 541.4141991570 14 100 244.9285714285 False False 56 592 60 72 395 310 86 110 96 65 52 84 415 1036 3412 2733.6000000000 97 3412 8 8 2732.6500000000 2734.2400000000 1.5900000000 565 7623 1.0000000000 2 2 2733.5800000000 100.0000000000 8 83 79.5000000000 False False 50 56 114 55 92 101 67 101 3413 2742.5600000000 97 3413 6 5 2741.7200000000 2742.7600000000 1.0400000000 567 4871 10.0000000000 1 1 2742.5600000000 182.8000000000 5 100 182.8000000000 False False 137 145 147 128 357 3414 2756.6900000000 97 3414 9 8 2756.2200000000 2757.6700000000 1.4500000000 570 7622 1.0000000000 1 1 2756.6900000000 85.8750000000 8 83 85.8750000000 False False 56 84 82 86 95 126 103 55 3415 2789.9000000000 97 3415 86 80 2787.2400000000 2792.6500000000 5.4100000000 576 5255 1.0000000000 2 4 2789.9800000000 104.2715901135 80 100 215.8750000000 False False 303 154 80 464 314 284 254 592 417 106 263 282 258 200 134 287 373 113 263 357 155 123 231 134 188 380 123 79 73 55 286 89 195 158 541 416 101 225 161 536 102 81 130 129 77 73 116 378 120 464 207 54 250 231 145 124 193 225 140 96 196 356 221 170 82 73 205 119 83 185 117 116 592 440 237 224 125 469 91 87 3416 2800.0000000000 97 3416 94 94 2799.8600000000 2800.2300000000 0.3700000000 578 5699 0.9534883720 4 43 2800.0000000000 3016.0585303932 94 100 7364.3297872340 False False 8421 6114 3844 5617 2256 12280 12092 10617 11043 11034 3756 14238 5192 11353 6731 9635 10093 7228 11529 12149 10053 5993 10248 8728 7031 7636 5867 10252 3397 3136 11741 5116 4625 5462 3164 7413 5141 4100 6635 4852 13514 12055 6047 6715 7547 12390 5881 4686 6449 6142 5061 3061 6867 10199 8738 13256 7927 5540 6608 4040 6085 8714 5997 8426 3529 8357 6547 3353 6827 8899 11454 8047 4361 7147 5110 5750 7043 6659 2790 4976 5853 7846 7919 12693 12228 6287 7574 5815 4396 4085 3785 12873 7543 4744 3417 2807.2800000000 97 3417 5 5 2806.8100000000 2807.8900000000 1.0800000000 579 5280 13.0000000000 1 2 2807.1400000000 141.3525226300 5 100 229.8000000000 False False 325 127 119 141 437 3418 2809.3600000000 97 3418 6 6 2808.7600000000 2809.7700000000 1.0100000000 579 5289 2.0000000000 1 1 2809.3600000000 77.8333333333 6 33 77.8333333333 False False 65 122 78 57 58 87 3419 2833.1800000000 97 3419 5 5 2832.7400000000 2833.5000000000 0.7600000000 585 5158 0.8395061728 83 162 2833.0900000000 684.5441227373 5 100 1048.6000000000 False False 1073 567 781 526 2296 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 3420 2866.5200000000 97 3420 5 5 2866.2900000000 2866.7000000000 0.4100000000 593 5203 0.7200000000 59 75 2866.2700000000 220.6079586508 5 100 263.6000000000 False False 280 141 188 137 572 3421 2874.8400000000 97 3421 6 6 2874.3900000000 2875.5200000000 1.1300000000 594 7621 1.0000000000 1 1 2874.8400000000 297.0000000000 6 83 297.0000000000 False False 143 947 103 148 200 241 3422 3007.3800000000 97 3422 15 13 3005.4400000000 3009.1200000000 3.6800000000 623 7620 1.0000000000 1 1 3007.3800000000 72.7692307692 13 50 72.7692307692 False False 71 54 54 66 57 88 69 64 71 173 57 64 58 3423 3200.0000000000 97 3423 94 94 3199.6000000000 3200.5800000000 0.9800000000 663 5641 0.7878787878 4 33 3200.0000000000 1821.9263348154 94 100 4074.6063829787 False False 6247 2158 1852 1965 558 10740 5697 3856 4274 8391 746 10215 3323 4013 5334 5235 3848 3334 4110 8382 6534 4281 7956 6117 2231 6289 1413 6565 824 947 8574 2907 3140 1591 1845 5506 1369 1201 2430 3297 10501 8980 2702 3841 3195 9903 3736 2203 2696 2069 2681 2563 4583 6891 5427 10292 3238 2415 4475 3103 4132 7257 1503 3795 913 3424 3052 2180 3951 2787 5460 4691 1869 3499 2817 3078 3361 2106 1167 1663 1385 5098 2876 7067 9092 4172 2796 2172 1586 1140 1824 9538 5119 1654 3424 3345.7500000000 97 3424 34 26 3344.1000000000 3347.8000000000 3.7000000000 697 5148 11.0000000000 1 1 3345.7500000000 147.3846153846 26 100 147.3846153846 False False 92 78 386 112 101 75 199 86 82 214 99 62 93 193 204 218 102 97 123 84 129 637 70 74 57 165 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 3425 3600.0000000000 97 3425 95 94 3599.4200000000 3600.7700000000 1.3500000000 769 5661 0.8461538461 4 26 3600.0000000000 4097.2973040096 94 100 3154.4042553191 False False 5958 923 1219 997 276 14052 3290 1981 2146 12446 348 6209 2827 1956 4884 2877 1907 1620 1571 5203 5248 3848 6574 6457 1197 8323 611 5004 383 437 6621 2381 2632 738 1502 4309 710 604 1425 2685 11405 7462 1688 2123 1629 13745 3661 1382 1319 924 1584 2225 3266 4723 3798 12491 1767 1357 2841 2782 3109 8457 761 2013 427 1680 1702 1893 2851 1163 2671 2322 1183 1950 1678 1813 1453 1098 712 776 608 4660 1424 5750 7786 2782 1576 1212 847 443 1163 6311 4724 965 3426 3863.4400000000 97 3426 5 5 3862.7100000000 3864.1600000000 1.4500000000 847 7633 1.0000000000 1 1 3863.4400000000 56.6000000000 5 20 56.6000000000 False False 55 50 63 58 57 3427 3974.6700000000 97 3427 5 5 3973.8400000000 3975.4500000000 1.6100000000 884 7634 1.0000000000 1 1 3974.6700000000 57.4000000000 5 17 57.4000000000 False False 60 57 51 59 60 3428 3980.9000000000 97 3428 5 5 3980.2600000000 3982.0200000000 1.7600000000 885 7630 1.0000000000 1 1 3980.9000000000 55.6000000000 5 17 55.6000000000 False False 56 51 50 57 64 3429 988.4700000000 98 3429 169 76 981.5800000000 996.7700000000 15.1900000000 1 7631 1.0000000000 1 1 988.4700000000 93.5131578947 76 100 93.5131578947 False False 63 208 62 69 77 115 90 77 65 118 87 83 79 165 99 92 70 79 80 98 68 135 80 74 79 95 89 88 59 100 78 90 144 78 123 72 53 63 72 106 69 105 75 192 217 75 88 66 115 117 253 72 74 150 114 74 72 152 77 80 72 138 76 50 95 99 83 89 52 80 78 64 90 67 61 54 3430 1000.0000000000 98 3430 94 94 999.8100000000 1000.1200000000 0.3100000000 6 6141 0.6666666666 2 6 1000.0000000000 844.7975426699 94 100 5828.2127659574 False False 5014 6034 5123 4857 5542 8188 9807 7831 8849 6196 5723 4779 4015 9019 4473 9121 9077 5814 7520 6437 5186 5327 4830 5771 7051 6819 4056 5990 4754 4675 5539 5709 4905 5308 4705 4537 6196 4175 6945 4574 7087 7217 4071 4244 4972 7005 4539 6176 6488 5101 3939 4860 4293 5700 6078 6870 6762 3202 5228 4940 5384 6899 5782 7682 4610 7514 6654 5713 4757 7919 9888 4321 5166 6091 3560 4704 3620 7344 4866 5705 5571 5733 7055 9088 5873 3846 6994 5655 3994 5422 4286 6736 5719 4458 3431 1005.7100000000 98 3431 75 72 1004.7200000000 1006.0800000000 1.3600000000 7 7632 1.0000000000 1 1 1005.7100000000 89.6666666666 72 100 89.6666666666 False False 69 86 61 74 62 113 87 113 131 74 169 65 138 77 115 119 81 135 76 63 78 75 125 87 107 64 114 59 89 63 64 99 95 132 120 143 55 115 59 91 88 62 102 98 122 69 56 54 91 76 98 92 75 71 70 125 126 59 76 68 97 64 125 76 103 101 82 53 81 66 100 88 3432 1009.4800000000 98 3432 8 8 1008.8600000000 1009.9700000000 1.1100000000 9 7627 1.0000000000 1 1 1009.4800000000 385.5000000000 8 83 385.5000000000 False False 258 142 367 276 549 264 451 777 3433 1017.5000000000 98 3433 6 6 1017.2800000000 1017.7900000000 0.5100000000 10 6795 0.5000000000 4 4 1017.4700000000 100.0000000000 6 100 103.1666666666 False False 117 62 78 110 86 166 3434 1021.7300000000 98 3434 7 6 1021.2700000000 1022.3300000000 1.0600000000 11 7628 1.0000000000 1 1 1021.7300000000 62.8333333333 6 17 62.8333333333 False False 66 62 62 59 66 62 3435 1031.1300000000 98 3435 94 94 1028.9100000000 1032.7100000000 3.8000000000 15 7629 1.0000000000 1 1 1031.1300000000 1415.2021276595 94 100 1415.2021276595 False False 1829 1349 1571 479 629 2987 3561 1886 1434 450 448 440 504 2001 556 5886 822 518 711 1838 771 1686 1066 1228 868 185 780 866 809 2216 901 706 1630 1021 3669 1433 864 1122 1086 1418 1190 1884 498 1048 715 622 340 181 1409 1524 639 167 395 1264 611 676 1411 1080 5007 136 560 885 592 4407 961 965 1917 134 4876 657 1961 712 168 1412 1439 1743 1395 1000 3697 1564 237 1918 2173 1344 2214 3270 1001 890 1631 511 859 664 645 9606 3436 1044.2300000000 98 3436 5 5 1043.2100000000 1044.6100000000 1.4000000000 20 6791 1.0000000000 1 4 1044.2400000000 642.8827477284 5 100 1397.6000000000 False False 886 2235 2014 807 1046 3437 1049.9600000000 98 3437 16 5 1047.6600000000 1051.4500000000 3.7900000000 20 7625 1.0000000000 1 1 1049.9600000000 161.4000000000 5 100 161.4000000000 False False 205 227 88 151 136 3438 1054.0400000000 98 3438 13 5 1052.4400000000 1056.9500000000 4.5100000000 20 7626 1.0000000000 1 1 1054.0400000000 140.0000000000 5 100 140.0000000000 False False 125 163 127 149 136 3439 1060.6200000000 98 3439 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 5 46 1060.6400000000 17337.0280091331 5 100 60794.8000000000 False False 56232 59156 59711 44399 84476 3440 1084.4200000000 98 3440 6 6 1083.4800000000 1085.1600000000 1.6800000000 27 7643 1.0000000000 1 1 1084.4200000000 111.6666666666 6 60 111.6666666666 False False 66 55 127 101 58 263 3441 1087.5100000000 98 3441 10 9 1086.8000000000 1088.1100000000 1.3100000000 27 7642 1.0000000000 1 1 1087.5100000000 63.0000000000 9 50 63.0000000000 False False 73 51 59 62 76 61 54 70 61 3442 1092.1200000000 98 3442 20 16 1090.1000000000 1093.2300000000 3.1300000000 27 54 0.4000000000 9 15 1091.5900000000 175.4813763412 16 100 192.1250000000 False False 574 60 59 66 74 298 119 360 85 64 55 109 83 71 310 687 3443 1094.8900000000 98 3443 5 5 1094.3000000000 1094.9600000000 0.6600000000 27 7644 1.0000000000 1 1 1094.8900000000 74.6000000000 5 20 74.6000000000 False False 80 84 73 76 60 3444 1103.6600000000 98 3444 24 18 1103.0300000000 1104.4600000000 1.4300000000 30 7640 1.0000000000 1 1 1103.6600000000 66.6111111111 18 67 66.6111111111 False False 57 66 80 50 64 55 64 58 57 64 75 67 83 63 70 77 52 97 3445 1118.3200000000 98 3445 17 15 1117.0000000000 1119.3000000000 2.3000000000 34 7639 1.0000000000 1 1 1118.3200000000 64.3333333333 15 33 64.3333333333 False False 73 53 64 85 57 78 65 62 63 61 67 52 67 60 58 3446 1131.4700000000 98 3446 17 16 1130.7400000000 1132.4500000000 1.7100000000 36 7641 1.0000000000 1 1 1131.4700000000 82.6875000000 16 83 82.6875000000 False False 64 88 137 98 72 62 66 68 70 64 66 125 56 67 95 125 3447 1140.7500000000 98 3447 5 5 1140.1700000000 1141.2500000000 1.0800000000 38 106 1.0000000000 30 43 1140.7500000000 274.0430644700 5 100 1148.0000000000 False False 1376 979 1184 277 1924 3448 1162.1300000000 98 3448 15 14 1160.8900000000 1163.4600000000 2.5700000000 42 7637 1.0000000000 1 1 1162.1300000000 86.9285714285 14 100 86.9285714285 False False 67 70 205 59 67 133 75 70 58 58 60 68 140 87 3449 1170.1000000000 98 3449 76 70 1169.1900000000 1171.3500000000 2.1600000000 46 7358 2.0000000000 1 1 1170.1000000000 180.7142857142 70 100 180.7142857142 False False 127 161 182 98 306 218 232 258 165 139 219 124 117 98 214 191 139 73 294 355 243 124 417 92 110 272 193 247 70 267 168 400 168 174 251 420 503 115 115 118 59 466 69 189 184 243 57 129 191 123 101 61 197 82 122 137 135 92 125 90 116 85 188 171 208 168 114 246 189 136 3450 1178.3600000000 98 3450 36 35 1176.9100000000 1179.6900000000 2.7800000000 49 114 0.7333333333 8 30 1178.2800000000 2354.0353915033 35 100 1213.7142857142 False False 2224 86 211 1227 2604 346 96 2342 816 265 440 1500 1858 1969 1639 255 2774 2476 2282 2205 1684 177 2381 1805 958 724 146 1893 2726 64 127 382 1063 511 224 3451 1188.4500000000 98 3451 7 7 1188.0000000000 1188.6600000000 0.6600000000 51 7638 1.0000000000 1 1 1188.4500000000 64.1428571428 7 40 64.1428571428 False False 62 60 67 81 63 63 53 3452 1192.6200000000 98 3452 112 88 1191.8200000000 1195.0100000000 3.1900000000 52 6273 0.5000000000 3 6 1192.6700000000 175.9804367494 88 100 294.9659090909 False False 301 667 152 207 126 126 65 155 107 516 214 208 405 83 147 90 56 179 238 63 128 210 131 424 368 383 168 194 103 291 172 396 457 84 350 204 397 700 288 106 147 534 383 607 289 390 816 99 357 486 240 608 512 212 195 640 403 374 463 312 587 79 260 104 129 579 170 402 457 522 331 453 331 94 81 448 323 190 160 257 437 286 147 134 119 202 479 470 3453 1196.5300000000 98 3453 5 5 1195.7700000000 1197.2900000000 1.5200000000 53 7635 1.0000000000 1 1 1196.5300000000 72.8000000000 5 33 72.8000000000 False False 52 114 53 58 87 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 3454 1200.0000000000 98 3454 94 94 1199.8700000000 1200.3500000000 0.4800000000 53 6037 0.8750000000 3 8 1200.0000000000 347.8291416910 94 100 9893.0531914893 False False 7172 11117 7320 8712 7248 12989 13218 13019 15987 10122 10668 13831 7564 16072 6639 15829 16566 10551 13916 12959 10753 7674 10407 11788 12601 9282 7804 11626 7653 7002 9519 8305 7693 9207 6929 7212 9881 7685 12071 6405 11869 12861 8180 7900 8799 11543 8140 9063 9417 8782 7564 7982 8846 10945 11655 11681 11967 7608 7579 7838 7607 12539 11329 10928 7247 11240 10312 7363 7956 11793 16332 7458 10430 8587 7098 7066 8675 11280 7459 7655 10417 8476 12299 14357 11389 6996 12467 8909 7598 8459 7495 11181 9006 7329 3455 1236.7400000000 98 3455 85 69 1234.9800000000 1237.7100000000 2.7300000000 67 7636 1.0000000000 1 1 1236.7400000000 80.5652173913 69 100 80.5652173913 False False 62 75 65 97 108 72 92 96 74 91 61 75 79 181 81 72 88 61 92 90 90 89 77 146 91 68 71 60 53 59 61 62 80 75 61 112 58 91 71 86 82 69 60 79 88 54 67 90 93 81 107 71 91 61 74 65 90 80 98 60 85 83 72 71 71 60 79 71 134 3456 1250.7300000000 98 3456 8 6 1250.4100000000 1251.0700000000 0.6600000000 71 7593 1.0000000000 1 1 1250.7300000000 113.0000000000 6 67 113.0000000000 False False 96 65 146 139 68 164 3457 1253.5700000000 98 3457 74 70 1252.9000000000 1254.4800000000 1.5800000000 71 197 0.5714285714 1 7 1253.5700000000 584.0351878319 70 100 252.1571428571 False False 97 312 282 102 258 231 90 435 587 247 131 254 53 96 426 432 153 177 102 287 332 369 741 82 169 273 104 208 89 220 479 85 385 309 826 581 106 247 275 439 668 257 430 75 233 63 307 181 439 76 151 364 171 180 64 63 75 65 90 138 230 106 194 128 290 88 484 60 507 403 3458 1259.3600000000 98 3458 94 94 1258.9300000000 1259.6900000000 0.7600000000 72 5975 0.7586206896 27 29 1259.3800000000 117.5171841269 94 100 391.4255319148 False False 345 376 294 247 299 508 406 420 451 1464 247 437 237 502 255 509 427 339 367 479 384 334 288 409 388 347 762 445 311 187 443 1176 331 350 285 346 247 293 253 275 424 505 225 344 282 420 256 302 393 318 279 276 248 347 390 410 401 263 344 278 215 425 259 446 290 394 436 287 218 378 514 279 294 363 309 326 374 515 308 375 873 368 386 1651 486 230 334 346 299 287 302 421 312 326 3459 1263.2500000000 98 3459 79 74 1262.5100000000 1264.0100000000 1.5000000000 73 7592 1.0000000000 1 1 1263.2500000000 237.6756756756 74 100 237.6756756756 False False 242 110 106 248 103 158 75 217 165 438 256 232 220 155 78 252 369 465 140 130 273 496 317 543 93 85 258 343 117 318 200 294 89 501 160 317 111 323 531 610 218 189 106 241 537 507 419 103 262 164 143 287 100 104 92 52 112 426 120 134 88 142 173 118 193 328 296 162 302 284 451 89 384 124 3460 1271.7500000000 98 3460 9 8 1271.1800000000 1272.0500000000 0.8700000000 76 260 0.8000000000 2 5 1271.7700000000 100.0000000000 8 100 133.7500000000 False False 81 268 58 71 151 97 261 83 3461 1275.6800000000 98 3461 50 41 1274.8000000000 1277.0100000000 2.2100000000 77 219 0.8571428571 8 14 1274.9200000000 3238.7495814417 41 100 912.3414634146 False False 108 62 68 107 98 97 8242 69 74 75 60 82 66 67 71 6219 69 67 4559 77 144 79 85 92 69 91 106 61 59 77 65 83 241 104 55 76 7482 58 7906 79 57 3462 1290.7100000000 98 3462 63 60 1290.0600000000 1291.1800000000 1.1200000000 83 6529 1.0000000000 2 2 1290.7300000000 100.0000000000 60 100 134.9666666666 False False 117 71 91 73 137 82 143 91 150 77 95 57 86 135 302 141 127 123 147 405 249 84 62 79 246 111 90 73 100 424 121 193 235 259 60 96 86 235 212 268 82 123 64 119 67 204 66 77 56 70 58 129 55 107 76 235 105 94 314 64 3463 1292.7200000000 98 3463 12 10 1292.3200000000 1293.2400000000 0.9200000000 84 6013 2.3333333333 2 3 1292.7200000000 201.1535309486 10 50 228.8000000000 False False 270 230 88 54 177 451 60 777 76 105 3464 1296.3100000000 98 3464 41 39 1295.7400000000 1297.4100000000 1.6700000000 85 309 0.8181818181 3 11 1296.3100000000 260.6976917915 39 100 817.3076923076 False False 1987 155 100 256 922 1920 363 78 1684 684 267 273 1837 1416 1831 1262 248 2133 1124 1350 1415 902 164 1377 1500 684 557 168 1527 1395 128 85 100 59 523 811 354 170 66 3465 1300.7200000000 98 3465 54 50 1300.1400000000 1302.0000000000 1.8600000000 89 7006 0.5000000000 4 6 1301.1800000000 208.7174534918 50 100 464.6200000000 False False 95 116 172 142 265 197 4305 57 132 170 82 93 66 123 110 81 3449 186 147 2399 165 97 125 70 85 131 64 58 111 107 51 57 250 53 127 113 94 117 269 118 69 90 88 92 3484 4379 138 99 64 79 3466 1307.7400000000 98 3466 98 90 1307.1300000000 1309.7300000000 2.6000000000 90 7594 1.0000000000 1 1 1307.7400000000 179.6333333333 90 100 179.6333333333 False False 185 174 64 189 167 278 325 227 246 311 173 264 78 210 141 233 218 161 269 277 74 198 188 119 189 183 329 143 141 142 215 87 66 209 156 179 167 164 81 316 259 84 179 213 308 80 127 223 190 74 91 262 120 297 167 76 185 64 160 105 183 195 161 174 213 102 191 257 184 130 224 72 82 186 230 65 169 180 85 274 275 307 209 176 198 180 75 262 154 174 3467 1335.7100000000 98 3467 5 5 1335.4900000000 1335.7600000000 0.2700000000 103 404 0.8923076923 15 65 1335.6200000000 1407.0309450626 5 100 3981.0000000000 False False 5868 3923 3476 2265 4373 3468 1346.3100000000 98 3468 89 74 1345.7800000000 1348.3500000000 2.5700000000 110 387 0.5000000000 7 8 1346.3000000000 114.6238241658 74 100 179.2837837837 False False 103 240 510 160 320 480 64 485 149 55 111 161 367 125 171 97 63 145 185 100 97 102 52 320 72 264 74 127 153 68 304 109 120 138 132 171 85 99 193 105 99 368 108 158 208 81 163 104 135 149 94 635 79 212 283 146 399 762 235 175 153 116 105 119 123 93 63 126 212 134 99 81 242 132 3469 1350.9900000000 98 3469 27 25 1350.0400000000 1351.4300000000 1.3900000000 111 5332 3.0000000000 1 1 1350.9900000000 108.5600000000 25 100 108.5600000000 False False 74 90 259 122 158 96 59 59 92 65 62 92 137 304 69 131 112 80 109 75 162 62 72 72 101 3470 1355.2900000000 98 3470 5 5 1355.1700000000 1355.9900000000 0.8200000000 114 441 1.5000000000 1 2 1355.3900000000 128.1607486739 5 100 203.8000000000 False False 299 148 133 91 348 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 3471 1370.1500000000 98 3471 31 29 1369.9500000000 1370.8300000000 0.8800000000 118 5306 0.2631578947 3 19 1370.2100000000 930.0313109361 29 100 403.7931034482 False False 1814 837 73 497 109 403 201 87 299 69 84 550 310 445 257 300 104 340 160 1813 83 68 73 115 122 611 67 784 1035 3472 1376.5300000000 98 3472 9 6 1375.5900000000 1377.1900000000 1.6000000000 119 7596 1.0000000000 1 1 1376.5300000000 69.8333333333 6 33 69.8333333333 False False 78 85 62 72 69 53 3473 1391.3100000000 98 3473 31 25 1390.3400000000 1391.9300000000 1.5900000000 125 478 0.7500000000 3 4 1391.1000000000 129.9953373800 25 100 92.1600000000 False False 69 64 61 129 127 77 125 59 110 74 132 71 84 105 72 54 110 154 107 106 77 64 63 74 136 3474 1395.6500000000 98 3474 5 5 1395.3900000000 1395.8600000000 0.4700000000 127 472 3.0000000000 1 2 1395.6000000000 201.4949559021 5 100 363.2000000000 False False 440 314 296 255 511 3475 1412.0200000000 98 3475 38 34 1411.3400000000 1412.4600000000 1.1200000000 132 7595 1.0000000000 1 1 1412.0200000000 85.6176470588 34 100 85.6176470588 False False 111 83 93 109 56 122 74 76 76 65 118 68 152 98 83 65 79 71 83 52 63 76 69 77 128 91 54 77 136 58 57 87 128 76 3476 1419.0800000000 98 3476 92 90 1418.4700000000 1419.6500000000 1.1800000000 135 7598 1.0000000000 1 1 1419.0800000000 279.4000000000 90 100 279.4000000000 False False 120 306 304 242 66 254 363 582 75 519 710 276 588 128 241 572 211 578 520 592 126 242 373 279 109 299 503 71 71 396 71 176 154 75 113 184 102 101 92 222 367 331 363 121 140 142 65 134 427 89 361 361 579 261 163 464 276 91 152 295 427 299 163 397 79 445 556 424 438 98 269 393 393 464 260 341 58 581 266 354 85 164 260 62 117 442 84 326 518 195 3477 1421.9900000000 98 3477 64 57 1421.5500000000 1423.0900000000 1.5400000000 136 7599 1.0000000000 1 1 1421.9900000000 112.9824561403 57 100 112.9824561403 False False 117 66 68 189 119 86 70 65 96 65 144 134 57 170 147 57 163 54 102 231 74 178 155 93 184 169 265 95 68 228 90 74 63 114 112 148 70 84 141 74 64 249 54 114 62 85 85 79 154 124 66 183 150 71 68 73 80 3478 1428.5000000000 98 3478 78 66 1427.9200000000 1429.2500000000 1.3300000000 138 7597 1.0000000000 1 1 1428.5000000000 79.3787878787 66 100 79.3787878787 False False 67 71 75 93 94 60 117 63 98 66 92 76 97 128 76 76 78 101 88 97 55 66 73 56 79 71 82 101 81 64 91 112 100 79 62 65 77 65 93 84 90 101 65 86 88 82 72 57 69 87 75 87 58 86 67 63 62 65 61 82 63 84 101 71 83 65 3479 1445.5700000000 98 3479 5 5 1445.4100000000 1445.9200000000 0.5100000000 144 507 5.0000000000 1 1 1445.5700000000 227.4000000000 5 100 227.4000000000 False False 127 85 74 732 119 3480 1452.5200000000 98 3480 93 86 1452.1000000000 1453.0100000000 0.9100000000 147 7600 1.0000000000 1 1 1452.5200000000 96.5000000000 86 100 96.5000000000 False False 75 65 78 116 68 93 103 100 76 107 115 160 90 100 80 88 101 111 138 89 86 67 87 116 125 75 79 139 67 78 78 79 76 118 72 116 62 91 56 148 94 90 101 124 163 106 76 105 104 135 153 106 176 61 131 56 98 69 102 75 157 61 92 98 100 119 89 81 57 88 73 91 79 89 87 112 106 85 61 123 65 97 83 133 116 64 3481 1455.6100000000 98 3481 97 94 1455.2100000000 1456.2700000000 1.0600000000 149 6243 0.8181818181 3 11 1455.5800000000 118.9862391400 94 100 226.4148936170 False False 194 156 150 304 235 229 294 244 197 393 254 425 284 165 256 157 201 313 331 180 156 165 175 266 327 188 283 389 164 193 174 189 162 268 119 156 324 145 238 109 348 203 268 160 310 453 324 223 167 202 224 169 325 326 289 385 172 245 167 236 296 124 336 137 171 124 118 188 252 258 193 272 246 197 129 154 185 164 104 111 292 136 276 330 204 234 146 253 150 283 196 299 260 117 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 3482 1462.8000000000 98 3482 69 66 1462.0900000000 1464.1100000000 2.0200000000 150 549 0.8225806451 54 62 1462.7000000000 2243.0826220651 66 100 672.8939393939 False False 234 3161 1060 935 3784 225 3899 287 662 138 1559 683 831 97 512 97 214 303 1733 282 450 955 99 946 632 738 92 216 1572 300 698 74 845 332 207 95 187 862 568 397 370 94 722 549 824 91 1434 57 272 1264 128 1233 2562 305 205 94 96 188 79 60 112 291 71 174 69 2106 3483 1477.4200000000 98 3483 86 85 1476.7200000000 1478.2600000000 1.5400000000 156 775 100.0000000000 1 1 1477.4200000000 656.5411764705 85 100 656.5411764705 False False 1371 795 772 404 166 1397 840 1173 326 499 193 115 1907 177 756 699 216 421 1811 800 1371 539 468 302 170 492 791 625 170 889 433 441 1043 523 1237 788 614 308 770 197 819 350 577 280 1383 671 113 168 918 439 371 813 463 424 251 760 308 612 538 699 723 55 175 2058 239 1083 700 1056 1002 1165 297 1204 186 1423 69 293 1585 921 344 1229 411 665 266 170 521 3484 1500.0000000000 98 3484 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 6 31 1500.0000000000 2915.1902338879 94 100 7063.7659574468 False False 7045 7361 5726 6227 4727 11010 8919 10097 13240 7639 6740 9835 4635 12291 5485 9433 10928 7012 10268 10689 9134 5726 7498 7903 8841 4266 6170 7629 5700 4154 7670 5086 5807 7210 4251 6837 7354 6116 8294 5249 8694 9077 5536 6636 6921 7276 5286 3892 7699 6799 4920 2840 6345 7379 7737 7274 8164 6384 5572 2912 5769 8820 7524 8065 5416 8375 7456 2996 5351 8597 12806 6585 3775 7614 5785 6381 6584 8438 4408 6685 7326 7591 7367 10483 9700 4461 8440 6362 6324 5093 5150 8255 6989 5478 3485 1502.9200000000 98 3485 8 8 1502.6300000000 1503.0300000000 0.4000000000 162 6503 1.0000000000 2 2 1502.9300000000 105.9721530317 8 83 162.7500000000 False False 141 125 147 144 190 369 100 86 3486 1505.1600000000 98 3486 5 5 1504.6000000000 1506.0200000000 1.4200000000 163 7601 1.0000000000 1 2 1505.1600000000 1365.3291204330 5 100 2080.4000000000 False False 2975 1548 1488 1093 3298 3487 1509.5000000000 98 3487 23 21 1508.9100000000 1509.8000000000 0.8900000000 165 627 0.5384615384 14 26 1509.3400000000 349.6024454498 21 100 240.7142857142 False False 204 264 85 246 63 67 517 158 79 284 292 326 392 134 243 313 139 394 267 349 239 3488 1513.7800000000 98 3488 5 5 1513.5300000000 1513.9100000000 0.3800000000 166 5447 1.0000000000 1 2 1514.4200000000 178.8235200424 5 100 2739.4000000000 False False 5114 3792 1524 751 2516 3489 1523.1500000000 98 3489 99 88 1521.9800000000 1524.9100000000 2.9300000000 170 7390 0.3333333333 1 6 1524.5900000000 3449.9662052251 88 100 799.6250000000 False False 352 237 326 197 395 418 139 318 354 10976 336 256 384 261 131 216 153 163 548 449 209 296 590 426 432 17197 687 263 126 220 3258 332 593 246 296 429 313 319 232 704 278 472 184 377 441 329 252 423 242 161 517 474 267 230 262 82 187 192 548 79 315 221 279 87 234 484 349 251 447 301 292 220 87 386 6599 366 192 6589 446 86 274 340 305 326 103 555 223 236 3490 1528.5900000000 98 3490 84 82 1528.2900000000 1529.3100000000 1.0200000000 171 875 29.0000000000 1 1 1528.5900000000 370.7682926829 82 100 370.7682926829 False False 394 414 160 402 158 436 138 495 399 488 403 250 430 211 246 472 258 474 677 707 149 274 422 579 714 427 83 115 205 580 152 528 423 288 349 417 1030 596 267 224 522 887 497 271 274 167 400 860 414 423 501 250 226 392 828 405 190 95 179 545 88 228 741 230 246 343 310 161 327 130 233 435 561 60 609 294 286 357 192 397 215 200 3491 1532.8900000000 98 3491 30 29 1532.2500000000 1533.2800000000 1.0300000000 172 7203 0.6666666666 3 3 1532.8900000000 100.0000000000 29 100 225.5517241379 False False 94 154 209 86 277 174 297 68 94 167 270 357 439 328 512 454 65 74 133 256 371 63 71 480 137 65 352 389 105 3492 1554.6800000000 98 3492 9 7 1554.4000000000 1555.4100000000 1.0100000000 184 817 0.3333333333 14 15 1554.2800000000 117.6573894161 7 100 125.5714285714 False False 221 136 60 108 70 101 183 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 3493 1568.0800000000 98 3493 7 7 1567.6300000000 1568.4100000000 0.7800000000 189 836 0.1351351351 37 37 1568.1200000000 100.0000000000 7 67 72.2857142857 False False 70 70 62 92 73 61 78 3494 1571.4400000000 98 3494 63 60 1570.6500000000 1572.0400000000 1.3900000000 191 1061 0.8000000000 9 15 1571.3100000000 1449.8869811503 60 100 336.6333333333 False False 187 95 143 136 182 273 3919 87 72 146 52 158 101 321 114 82 176 172 103 1982 149 90 2024 133 63 159 59 138 117 77 148 102 106 183 72 142 272 212 72 85 101 112 80 68 178 161 99 119 76 56 1607 106 3617 102 82 196 75 51 220 188 3495 1576.8300000000 98 3495 5 5 1576.6900000000 1577.2900000000 0.6000000000 193 7602 1.0000000000 1 1 1576.8300000000 660.2000000000 5 100 660.2000000000 False False 529 969 406 451 946 3496 1583.6300000000 98 3496 38 37 1583.0400000000 1584.3700000000 1.3300000000 197 1024 0.9130434782 16 23 1583.6100000000 240.8200942300 37 100 366.2702702702 False False 462 98 197 63 466 512 199 83 310 742 151 229 634 594 298 336 101 766 396 613 910 503 52 420 564 463 766 74 427 562 83 88 103 321 347 455 164 3497 1594.0700000000 98 3497 13 7 1593.2000000000 1594.7500000000 1.5500000000 204 7603 1.0000000000 1 1 1594.0700000000 66.1428571428 7 50 66.1428571428 False False 62 67 66 58 68 63 79 3498 1601.3700000000 98 3498 74 58 1599.2800000000 1603.3300000000 4.0500000000 206 951 4.0000000000 1 1 1601.3700000000 405.9482758620 58 100 405.9482758620 False False 141 55 111 168 436 1043 59 976 313 71 60 1141 107 71 127 85 421 1070 260 1429 142 74 364 99 524 78 230 63 1710 125 275 93 525 1826 1020 354 1546 709 1489 80 153 56 121 90 119 431 129 152 124 63 160 176 76 460 99 734 854 78 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 3499 1608.4300000000 98 3499 5 5 1607.7300000000 1608.5800000000 0.8500000000 208 915 0.7000000000 15 20 1608.3000000000 168.6013911354 5 100 356.6000000000 False False 494 683 270 159 177 3500 1613.2400000000 98 3500 98 77 1611.6700000000 1614.2200000000 2.5500000000 210 7605 1.0000000000 1 1 1613.2400000000 310.6883116883 77 100 310.6883116883 False False 322 180 234 175 83 73 118 146 739 96 528 211 321 74 71 90 687 279 108 187 384 84 1122 69 705 176 98 467 391 1031 237 296 119 852 64 1026 157 814 941 1115 240 129 119 109 1073 451 695 205 231 65 161 82 302 59 94 99 115 110 362 216 130 85 92 300 128 464 105 156 110 169 454 196 927 88 506 157 69 3501 1619.6300000000 98 3501 18 10 1618.6100000000 1620.7800000000 2.1700000000 215 7604 1.0000000000 2 2 1619.4100000000 100.0000000000 10 83 71.4000000000 False False 56 82 76 72 66 64 80 81 75 62 3502 1629.3400000000 98 3502 42 42 1628.7500000000 1630.0800000000 1.3300000000 220 1261 9.0000000000 4 11 1629.3100000000 720.2711521146 42 100 858.3333333333 False False 997 276 209 104 1443 1676 817 205 2111 1695 577 178 2046 142 232 748 76 394 2277 1293 486 86 2259 1651 1572 188 217 182 2492 137 549 113 137 1724 125 114 1505 931 873 408 2505 300 3503 1632.0400000000 98 3503 11 10 1630.9800000000 1633.1600000000 2.1800000000 221 7606 1.0000000000 1 1 1632.0400000000 10924.9000000000 10 67 10924.9000000000 False False 68 62 69 95 116 80 93 84 108385 197 3504 1645.2800000000 98 3504 14 12 1644.9300000000 1645.8200000000 0.8900000000 228 1371 5.0000000000 1 1 1645.2800000000 1306.0000000000 12 100 1306.0000000000 False False 60 6670 75 57 1355 1819 68 100 103 139 1220 4006 3505 1656.9300000000 98 3505 21 21 1656.6100000000 1657.3800000000 0.7700000000 233 7607 1.0000000000 1 2 1656.9300000000 140.9214395700 21 100 96.5714285714 False False 73 57 151 92 88 120 83 53 144 137 73 85 128 131 67 80 91 57 82 52 184 3506 1663.6700000000 98 3506 5 5 1663.3900000000 1663.8700000000 0.4800000000 236 1145 0.7777777777 50 63 1663.6800000000 701.7921221778 5 100 1139.6000000000 False False 1488 914 641 1101 1554 3507 1666.9700000000 98 3507 73 70 1666.1700000000 1669.5200000000 3.3500000000 236 1137 0.5625000000 20 48 1666.8900000000 6148.2917812333 70 100 2810.5571428571 False False 786 530 108 164 167 144 274 814 10694 15155 898 695 6155 271 219 1034 1337 1664 10589 14604 306 124 307 2783 784 6562 331 1433 628 7505 109 6157 441 5104 16881 15639 756 610 267 126 15518 4549 13323 680 1332 151 114 264 401 327 863 87 959 335 536 339 148 216 212 1370 560 456 577 3905 401 9256 432 5752 444 77 3508 1673.8200000000 98 3508 6 5 1673.1300000000 1674.3500000000 1.2200000000 238 7608 1.0000000000 1 1 1673.8200000000 96.4000000000 5 67 96.4000000000 False False 83 117 99 76 107 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 3509 1701.3400000000 98 3509 29 21 1700.1800000000 1702.5900000000 2.4100000000 248 1533 0.8750000000 7 8 1700.5700000000 110.2028732629 21 100 86.6666666666 False False 180 72 76 80 52 147 76 117 69 70 74 81 65 67 60 67 96 166 65 59 81 3510 1706.8100000000 98 3510 31 31 1706.3900000000 1707.1600000000 0.7700000000 250 1594 0.7500000000 2 4 1706.7900000000 170.3765999630 31 100 101.0645161290 False False 86 68 68 75 132 102 68 170 68 77 76 108 104 107 65 59 65 96 76 168 109 115 141 203 55 104 90 126 118 153 81 3511 1710.9400000000 98 3511 105 86 1709.1300000000 1712.4300000000 3.3000000000 251 7609 1.0000000000 1 1 1710.9400000000 142.8372093023 86 100 142.8372093023 False False 140 104 60 108 74 194 276 146 165 167 149 250 99 173 135 92 123 147 234 211 106 122 182 100 188 114 132 121 87 304 136 136 238 140 127 109 124 58 261 192 107 147 162 258 202 69 146 162 86 190 70 217 119 68 130 133 91 126 96 113 115 138 131 132 208 124 82 110 70 133 175 101 119 98 126 156 125 215 170 138 187 58 150 276 57 174 3512 1722.7600000000 98 3512 51 46 1722.1200000000 1723.9000000000 1.7800000000 256 1419 5.6000000000 3 5 1722.6700000000 812.2615044430 46 100 412.8260869565 False False 74 124 80 5255 52 92 50 67 87 84 206 54 60 67 166 2363 88 61 1869 102 89 76 175 124 261 73 63 69 125 161 228 76 69 58 54 102 61 1448 83 3956 73 69 139 192 86 79 3513 1733.1500000000 98 3513 17 17 1732.1200000000 1733.6800000000 1.5600000000 259 1808 2.6363636363 9 11 1733.2200000000 1886.0783423074 17 100 601.3529411764 False False 58 2313 85 71 1453 75 1694 76 64 62 57 69 53 165 1271 2606 51 3514 1743.0600000000 98 3514 5 5 1742.9200000000 1743.5200000000 0.6000000000 262 1717 0.8333333333 14 24 1743.0400000000 188.6552702437 5 100 361.0000000000 False False 684 347 230 167 377 3515 1747.7700000000 98 3515 91 81 1747.1900000000 1750.4800000000 3.2900000000 265 1791 5.0000000000 1 1 1747.7700000000 179.2592592592 81 100 179.2592592592 False False 156 133 86 108 111 264 199 109 425 155 281 69 174 209 97 120 418 131 107 158 164 355 232 249 85 153 69 235 72 263 94 161 201 62 181 155 298 156 211 604 135 86 76 100 219 124 258 389 517 144 165 150 72 86 156 116 77 254 145 285 157 100 119 141 108 58 125 88 175 86 223 393 100 154 84 245 114 84 427 267 208 3516 1767.4300000000 98 3516 15 13 1767.1500000000 1768.0000000000 0.8500000000 272 1707 0.2222222222 16 18 1767.4400000000 117.7058137489 13 83 92.0769230769 False False 72 72 78 97 119 80 60 72 59 179 141 92 76 3517 1774.9600000000 98 3517 5 5 1774.8000000000 1775.2600000000 0.4600000000 276 1614 0.5483870967 13 31 1775.0500000000 500.3210313555 5 100 1145.2000000000 False False 1420 910 788 1041 1567 3518 1776.9100000000 98 3518 22 19 1776.3200000000 1777.3400000000 1.0200000000 276 1637 2.0000000000 1 1 1776.9100000000 80.7894736842 19 100 80.7894736842 False False 86 54 77 70 85 109 52 87 56 87 124 73 109 130 77 61 58 74 66 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 3519 1791.8200000000 98 3519 9 8 1790.6900000000 1793.7500000000 3.0600000000 280 2179 0.6533333333 16 75 1791.4600000000 3171.1466162443 8 100 8776.0000000000 False False 18201 74 11409 10941 58 70 10814 18641 3520 1800.0000000000 98 3520 94 94 1799.8000000000 1800.2200000000 0.4200000000 283 5781 1.0000000000 8 28 1800.0000000000 1399.5534835321 94 100 6221.5212765957 False False 5858 5974 4353 4546 3989 8235 8310 7676 9153 10388 5938 8378 5137 8807 4835 7831 8263 5822 9911 8444 6931 4329 6734 6551 7297 5039 8365 8300 4559 3951 6485 6500 4528 5560 3439 5260 5257 4814 6034 4402 9032 7766 4707 5310 6256 8873 5357 4383 6052 5420 5026 3349 5036 7461 7590 8911 6592 5333 5090 3597 4187 6729 5693 6589 4395 6557 5999 3309 5147 7310 9764 5665 4280 5642 4908 5045 5616 6901 4007 5319 8724 6186 7439 13970 7717 4863 5856 6147 4743 4723 4121 9482 5559 4907 3521 1804.7700000000 98 3521 86 86 1803.4800000000 1806.6200000000 3.1400000000 284 2055 1.6666666666 2 9 1804.7700000000 797.8947669645 86 100 2164.3604651162 False False 4052 4386 1453 5910 606 3116 134 1328 2407 230 549 3659 264 2010 397 2322 5539 4544 479 5394 4678 1932 1808 697 1452 78 515 3523 339 1483 3397 1840 1795 5371 1945 2939 1090 3491 1613 4540 701 970 1842 1100 409 1885 1343 511 3956 1327 346 544 4913 1063 1887 4701 4801 4375 1632 656 1344 4056 216 591 5975 452 3144 4292 2914 2268 1441 932 3564 4480 402 338 5070 67 4403 389 3304 451 965 272 426 2112 3522 1813.7600000000 98 3522 102 87 1812.2900000000 1816.2500000000 3.9600000000 287 1908 15.6666666666 3 3 1813.6500000000 100.0000000000 87 100 2309.8850574712 False False 1812 1226 1244 3565 3869 2257 3724 2282 2437 997 2713 4129 2730 2039 3612 201 3018 3834 2325 3139 3571 1538 3116 2337 2419 940 2243 2759 3564 880 1149 1577 2706 131 3758 3437 1114 2454 1222 2487 1535 2649 890 2650 2241 2488 1778 2725 3642 4425 2279 2192 2135 1630 3769 133 4171 3558 3252 172 582 747 1628 4482 3580 3008 4087 1438 1252 1964 1194 1440 1567 192 1916 4454 2398 2074 3846 3125 2617 1877 2673 994 2275 2561 120 3523 1817.5500000000 98 3523 12 12 1817.0200000000 1817.8500000000 0.8300000000 287 1856 0.3823529411 59 68 1817.5300000000 402.0708517019 12 67 1818.2500000000 False False 1572 2175 1494 584 2050 1836 2372 1314 2083 2073 2349 1917 3524 1835.6300000000 98 3524 5 5 1835.5300000000 1835.6900000000 0.1600000000 294 1829 0.7282608695 10 92 1835.6200000000 1496.4227198311 5 100 2968.0000000000 False False 5835 2236 1993 772 4004 3525 1840.2200000000 98 3525 76 72 1839.2600000000 1841.1900000000 1.9300000000 296 2592 3.4285714285 2 7 1840.2200000000 185.7620845071 72 100 875.0694444444 False False 96 121 148 64 136 219 197 126 22563 55 219 189 100 76 156 159 188 146 142 64 109 121 208 6981 207 137 131 70 6753 68 201 81 197 317 75 91 482 85 227 122 125 64 155 89 78 291 214 149 119 53 72 138 199 353 69 74 133 148 195 74 74 2341 124 109 14569 149 64 202 258 333 102 61 3526 1848.2200000000 98 3526 5 5 1847.7700000000 1848.5700000000 0.8000000000 301 2502 3.1428571428 6 7 1848.2300000000 218.1712715298 5 100 793.2000000000 False False 1529 386 471 263 1317 3527 1850.9900000000 98 3527 75 69 1850.1400000000 1851.8600000000 1.7200000000 301 2495 0.4640000000 59 125 1851.0500000000 3232.5205185215 69 100 599.2898550724 False False 686 126 67 84 233 74 249 119 116 805 114 141 88 2196 1285 113 329 173 1088 400 733 140 111 57 3367 62 3083 562 170 79 3544 85 2468 2818 246 129 93 259 79 643 2477 1490 122 163 108 116 95 137 71 99 1939 77 317 105 114 89 81 191 488 862 80 188 1699 672 61 78 2005 152 61 3528 1860.4500000000 98 3528 67 64 1859.3000000000 1861.1000000000 1.8000000000 304 2440 61.0000000000 1 1 1860.4500000000 585.7031250000 64 100 585.7031250000 False False 625 117 58 77 211 60 194 66 667 112 735 108 120 2051 1076 102 327 148 1038 562 656 143 340 3080 2527 481 162 69 2999 74 2088 2564 244 118 81 217 553 2106 1406 118 128 103 71 70 100 106 1721 74 136 58 80 73 138 437 731 57 795 116 1512 528 90 1714 98 69 3529 1865.9200000000 98 3529 8 8 1865.5500000000 1866.9900000000 1.4400000000 305 2355 22.0000000000 1 2 1865.8800000000 480.4950631298 8 100 828.6250000000 False False 109 1426 1399 756 58 987 1836 58 3530 1876.8600000000 98 3530 68 56 1873.7900000000 1877.7000000000 3.9100000000 308 3197 4.4444444444 4 9 1876.9100000000 389.2953697142 56 100 501.6428571428 False False 293 86 66 62 186 143 205 70 1247 72 453 68 1122 712 114 165 536 1020 436 682 64 2209 79 1939 242 67 2363 1635 1355 105 76 200 330 1297 528 96 89 90 62 218 74 1381 117 55 67 136 484 549 86 1465 82 1062 365 94 1188 105 3531 1882.0100000000 98 3531 36 30 1881.1700000000 1884.2000000000 3.0300000000 311 3087 6.1666666666 6 6 1881.8300000000 100.0000000000 30 100 228.0333333333 False False 324 96 107 69 269 72 625 446 69 97 193 69 68 238 70 91 91 117 82 546 565 55 590 54 92 381 108 397 253 607 3532 1893.5800000000 98 3532 22 21 1891.8400000000 1894.5600000000 2.7200000000 313 7576 1.0000000000 1 1 1893.5800000000 151.8095238095 21 83 151.8095238095 False False 202 64 423 55 71 105 60 60 303 100 93 69 67 411 98 276 53 77 63 463 75 3533 1900.0000000000 98 3533 94 94 1899.8600000000 1900.2400000000 0.3800000000 314 5485 0.9500000000 8 40 1900.0000000000 2616.0071755833 94 100 8458.9042553191 False False 8904 8087 5095 6653 5270 11387 12117 11733 12259 11896 7729 11899 7384 12260 6685 10211 11740 8349 14414 13327 9509 5687 9903 9316 11483 5533 9322 11257 6141 5110 8957 6805 6112 9173 4298 7519 8347 6942 8753 5515 12275 10852 6984 6814 9680 11202 7005 5000 7693 8123 6500 3618 7095 10264 11937 12584 8956 7477 6728 3762 6267 9429 8253 8653 5641 8340 8110 3559 6806 10609 14977 7894 5239 7584 6395 7100 7372 8974 4611 7095 10243 8850 10077 14025 10953 6415 8982 9211 6354 6175 4932 14122 7878 6382 3534 1909.1800000000 98 3534 5 5 1909.0600000000 1909.7000000000 0.6400000000 315 3385 1.7500000000 2 8 1909.2200000000 422.0896220229 5 100 488.0000000000 False False 611 954 316 226 333 3535 1920.2300000000 98 3535 23 20 1917.0100000000 1921.7400000000 4.7300000000 316 2677 0.3111111111 2 45 1920.8000000000 155.5515484739 20 100 170.3500000000 False False 90 66 60 216 118 54 54 57 500 264 81 72 275 301 60 99 58 69 142 771 3536 1932.6400000000 98 3536 70 63 1931.9800000000 1933.7700000000 1.7900000000 323 2969 0.2000000000 8 20 1932.6400000000 332.4828911618 63 100 134.8888888888 False False 165 87 89 61 352 125 174 130 80 123 136 128 114 150 93 117 151 125 98 124 147 148 98 123 124 251 178 92 173 124 246 141 129 204 146 82 148 169 245 146 211 69 73 107 126 93 176 94 123 179 139 94 82 109 63 63 80 84 231 171 93 191 111 3537 1940.2500000000 98 3537 83 81 1939.6300000000 1940.8400000000 1.2100000000 326 2907 13.0000000000 1 1 1940.2500000000 603.7407407407 81 100 603.7407407407 False False 207 177 128 891 431 343 536 887 273 233 927 1039 592 300 568 62 129 841 1367 308 269 214 953 830 1501 226 1634 183 251 168 206 1724 290 1427 95 851 136 2677 107 1247 120 1479 1669 889 284 1063 559 586 1797 1029 1303 134 754 702 244 1267 88 114 146 281 689 290 546 187 162 409 163 204 393 221 524 238 335 196 277 866 215 1033 162 1294 763 3538 1946.7200000000 98 3538 8 8 1946.3300000000 1947.2800000000 0.9500000000 327 7578 1.0000000000 1 1 1946.7200000000 70.8750000000 8 67 70.8750000000 False False 74 92 67 59 73 83 55 64 3539 1950.1300000000 98 3539 6 5 1949.6000000000 1951.3400000000 1.7400000000 328 7579 1.0000000000 1 1 1950.1300000000 74.0000000000 5 33 74.0000000000 False False 59 83 76 102 50 3540 1959.4600000000 98 3540 15 14 1958.4200000000 1960.2200000000 1.8000000000 332 5917 0.4000000000 1 5 1959.7100000000 100.6348450556 14 80 109.0714285714 False False 74 377 84 110 83 107 55 60 118 66 88 57 171 77 3541 1984.1600000000 98 3541 5 5 1983.9300000000 1984.6400000000 0.7100000000 338 3740 0.9551282051 131 156 1984.1200000000 236.1032791011 5 100 340.0000000000 False False 470 326 173 243 488 3542 1990.7600000000 98 3542 5 5 1990.4100000000 1990.8300000000 0.4200000000 339 7577 1.0000000000 1 1 1990.7600000000 157.8000000000 5 100 157.8000000000 False False 189 88 119 93 300 3543 1997.4400000000 98 3543 59 54 1996.3400000000 1999.0200000000 2.6800000000 341 3878 3.0000000000 1 1 1997.4400000000 218.6666666666 54 100 218.6666666666 False False 80 189 86 81 125 126 549 90 310 103 72 257 91 54 180 72 124 118 86 1705 103 98 2241 76 60 76 88 209 77 139 66 99 73 149 160 63 75 130 160 215 130 78 110 97 67 76 370 70 1385 158 121 71 124 96 3544 2007.3000000000 98 3544 5 5 2007.0500000000 2007.5000000000 0.4500000000 345 7581 1.0000000000 1 1 2007.3000000000 1432.2000000000 5 100 1432.2000000000 False False 562 2151 2320 92 2036 3545 2028.2100000000 98 3545 9 8 2027.2200000000 2029.8800000000 2.6600000000 352 7582 1.0000000000 1 1 2028.2100000000 85.3750000000 8 80 85.3750000000 False False 124 67 110 50 67 50 105 110 3546 2046.0000000000 98 3546 96 94 2045.1900000000 2047.2800000000 2.0900000000 359 3419 0.8500000000 17 20 2046.0000000000 124.8797888632 94 100 354.1170212765 False False 444 390 178 253 230 638 423 511 458 925 315 543 176 508 390 458 496 307 529 552 251 325 513 269 384 269 535 214 325 220 486 287 180 349 166 411 329 269 381 182 612 552 203 365 397 588 198 245 360 325 185 123 223 495 264 572 413 203 378 114 329 277 347 387 270 384 339 90 182 405 502 428 235 359 209 197 399 411 138 327 446 229 367 774 578 331 411 335 217 345 156 565 240 194 3547 2073.1100000000 98 3547 5 5 2072.5000000000 2073.2500000000 0.7500000000 372 7580 1.0000000000 1 1 2073.1100000000 188.2000000000 5 80 188.2000000000 False False 106 62 323 70 380 3548 2079.0900000000 98 3548 87 87 2078.2700000000 2080.4400000000 2.1700000000 374 3447 22.0000000000 1 3 2079.0900000000 155.7370779714 87 100 1092.1954022988 False False 458 391 2473 598 3685 5083 582 882 5072 1568 667 811 479 426 4366 175 545 845 1011 671 671 314 868 674 872 1298 1000 396 200 1810 1495 631 1007 527 1008 336 652 288 1525 416 717 150 963 1278 585 391 671 5067 357 1066 819 947 496 589 151 387 567 684 161 2527 377 431 230 5110 680 4515 3900 313 546 430 209 62 600 635 492 803 789 937 208 437 773 295 487 176 1063 5047 127 3549 2091.6700000000 98 3549 27 21 2090.4300000000 2092.3800000000 1.9500000000 378 3591 11.0000000000 1 1 2091.6700000000 240.9047619047 21 100 240.9047619047 False False 1265 61 55 70 61 679 94 506 70 74 91 59 54 77 70 61 125 59 1350 73 105 3550 2136.3400000000 98 3550 48 39 2134.1500000000 2138.2000000000 4.0500000000 394 4427 4.0000000000 1 1 2136.3400000000 104.9743589743 39 100 104.9743589743 False False 54 78 115 53 131 72 157 130 100 100 136 169 72 167 150 77 114 69 216 64 95 146 73 83 90 75 119 76 54 62 83 121 90 54 63 330 79 78 99 3551 2142.3000000000 98 3551 72 72 2141.5700000000 2144.4600000000 2.8900000000 395 4300 0.9328859060 81 149 2142.3100000000 2393.4416087194 72 100 2153.4583333333 False False 478 3091 523 5041 430 1102 2409 1722 837 6159 799 440 900 4126 5633 1632 693 4061 200 1340 1619 6346 1496 2991 512 749 6079 5192 5094 306 805 3087 7321 3959 5308 166 5676 1741 959 244 2295 733 3885 1453 1406 1817 4127 1641 3962 4190 5194 504 369 3783 1072 743 756 1124 3307 530 119 265 1089 606 213 3330 1103 289 763 131 1717 1267 3552 2185.8500000000 98 3552 5 5 2185.3800000000 2185.9300000000 0.5500000000 405 7583 1.0000000000 1 1 2185.8500000000 497.6000000000 5 100 497.6000000000 False False 198 707 1116 51 416 3553 2192.2900000000 98 3553 9 9 2191.3000000000 2192.7700000000 1.4700000000 409 6320 0.3750000000 3 8 2192.6400000000 222.9934767241 9 100 642.8888888888 False False 54 511 64 50 1607 2161 69 234 1036 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3554 2200.0000000000 98 3554 94 94 2199.7600000000 2200.2900000000 0.5300000000 411 5530 1.0000000000 8 47 2200.0000000000 2466.8477274158 94 100 6441.5425531914 False False 6466 6973 3696 5122 3408 10245 8107 8953 10821 8002 5162 11949 4535 9588 5624 7510 10176 7024 10370 9721 8097 4657 7994 7313 7966 4684 6417 8297 4743 3077 8837 4463 4366 6606 2542 6297 5503 5056 6115 4636 10835 10101 4934 5815 6860 9395 4671 3318 5981 6539 4558 2271 5496 7593 7749 10309 7547 5551 4748 2402 4875 7753 6304 6192 4669 7492 6650 2297 4433 8561 10775 6664 3454 6550 5192 4948 5896 7320 2585 5570 6012 6311 6653 10666 8714 4358 7082 6117 4530 4455 3477 11082 6012 4065 3555 2244.2300000000 98 3555 97 94 2241.8700000000 2247.2000000000 5.3300000000 427 4015 3.0000000000 1 1 2244.2300000000 528.9574468085 94 100 528.9574468085 False False 568 617 287 593 286 1043 603 609 857 890 444 710 332 680 584 698 700 631 656 891 615 546 650 354 469 581 512 401 450 240 814 292 336 509 186 557 524 417 516 311 890 923 419 592 516 829 288 329 443 475 305 120 523 652 312 791 657 336 588 135 636 562 819 587 430 605 512 112 251 616 781 677 218 564 395 329 560 518 175 479 704 398 367 1272 951 498 649 418 264 409 216 849 401 418 3556 2286.2600000000 98 3556 60 60 2284.5700000000 2288.8100000000 4.2400000000 438 4067 0.9178082191 47 146 2286.2100000000 1104.7797576040 60 100 5330.7833333333 False False 5219 3299 4671 4663 7656 6405 8573 4044 3489 6047 9808 7509 3963 2029 5692 4506 9512 10226 2678 919 8712 5035 6412 3371 3790 3433 10469 4541 7231 1263 8108 10471 8281 2310 3369 4121 9981 10306 10869 4639 1653 3997 3847 5503 791 4123 7873 3738 2333 1170 2266 2081 6794 2462 3266 9689 2963 6742 947 9989 3557 2291.3000000000 98 3557 61 60 2290.0400000000 2293.3100000000 3.2700000000 438 4076 4.4285714285 3 14 2291.4000000000 1144.2517858838 60 100 412.5166666666 False False 434 149 216 199 360 467 308 841 223 188 255 1698 604 186 101 259 206 559 749 95 454 234 384 258 172 168 976 211 384 76 439 930 466 101 165 173 832 1411 1874 231 97 192 218 261 186 704 166 140 65 86 72 521 122 134 180 1049 254 355 68 1845 3558 2301.7200000000 98 3558 18 18 2301.0000000000 2302.3900000000 1.3900000000 440 4647 0.3392857142 83 112 2301.7300000000 458.4788736850 18 100 179.3333333333 False False 100 210 72 392 155 64 80 77 79 50 63 339 435 160 168 265 72 447 3559 2341.9600000000 98 3559 5 5 2341.9300000000 2342.3800000000 0.4500000000 457 4634 9.6666666666 2 3 2341.9600000000 106.4909419508 5 100 151.6000000000 False False 174 159 78 115 232 3560 2353.6400000000 98 3560 8 6 2352.9100000000 2354.0500000000 1.1400000000 462 7585 1.0000000000 2 2 2353.6900000000 100.0000000000 6 100 85.5000000000 False False 88 105 61 67 70 122 3561 2359.6000000000 98 3561 16 13 2359.1800000000 2361.5300000000 2.3500000000 463 4770 3.0000000000 1 1 2359.6000000000 75.6923076923 13 100 75.6923076923 False False 84 98 59 68 91 56 61 78 97 78 60 74 80 3562 2406.7800000000 98 3562 19 13 2405.0300000000 2408.6500000000 3.6200000000 481 7586 1.0000000000 1 1 2406.7800000000 99.0769230769 13 100 99.0769230769 False False 69 148 66 67 96 227 77 79 61 130 53 154 61 3563 2604.9700000000 98 3563 87 77 2603.4700000000 2607.0100000000 3.5400000000 530 6160 0.4444444444 3 9 2604.8800000000 190.1541326905 77 100 132.1298701298 False False 164 101 66 72 59 281 158 151 147 311 66 242 176 132 116 176 97 190 230 98 125 228 78 108 136 110 92 69 228 71 70 182 83 63 94 76 245 266 67 139 128 261 68 114 81 74 206 81 257 117 107 56 136 83 92 129 118 90 66 127 140 150 107 141 92 82 110 74 95 233 248 164 133 87 79 205 80 3564 2621.5300000000 98 3564 99 88 2619.4300000000 2625.0200000000 5.5900000000 531 5074 45.0000000000 2 2 2621.5400000000 100.0000000000 88 100 1618.9318181818 False False 1434 1430 838 1619 1583 2311 2241 2288 2005 320 2462 1386 2110 1736 2220 1010 1124 2153 2602 2123 1745 807 2483 2424 2705 202 2346 953 1640 1298 131 662 2663 405 1749 2602 925 2185 909 1620 1668 2179 551 2510 1849 2718 994 2114 2007 2139 2088 2709 2478 1561 1962 595 2112 1452 2326 698 676 762 1167 2205 2356 2266 2308 1783 961 1222 1019 737 272 1240 191 1806 2502 417 1841 1736 1441 2368 946 2340 485 2484 2225 551 3565 2663.1300000000 98 3565 16 11 2662.4100000000 2664.0100000000 1.6000000000 545 7584 1.0000000000 1 1 2663.1300000000 80.4545454545 11 33 80.4545454545 False False 62 117 66 60 69 86 96 116 61 69 83 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 3566 2716.6500000000 98 3566 5 5 2716.0200000000 2716.9600000000 0.9400000000 561 4902 0.8550724637 121 138 2716.5000000000 193.6206331128 5 100 195.8000000000 False False 182 112 161 102 422 3567 2722.0000000000 98 3567 6 5 2721.6000000000 2722.5500000000 0.9500000000 562 4838 15.0000000000 1 1 2722.0000000000 166.6000000000 5 100 166.6000000000 False False 205 108 72 129 319 3568 2790.0200000000 98 3568 89 84 2787.3800000000 2793.3100000000 5.9300000000 576 5260 5.0000000000 1 1 2790.0200000000 228.2261904761 84 100 228.2261904761 False False 344 176 58 120 503 331 265 272 683 489 103 282 304 287 247 170 254 394 144 285 429 151 185 275 170 200 400 130 92 97 308 89 215 98 550 497 102 261 180 598 105 97 140 151 87 62 99 413 115 505 247 59 261 55 227 186 109 237 238 139 124 212 330 229 63 173 95 82 203 140 117 205 119 146 629 505 264 240 146 67 66 497 142 107 3569 2800.0000000000 98 3569 94 94 2799.7100000000 2800.5700000000 0.8600000000 578 5699 0.9534883720 11 43 2800.0000000000 1026.9844845579 94 100 2506.1808510638 False False 2931 2115 1327 1913 734 4325 3974 3489 3672 3775 1281 4954 1752 3713 2339 3359 3289 2309 3763 4265 3400 2030 3458 2848 2451 2488 2051 3247 1162 988 4074 1787 1600 1942 1127 2586 1710 1371 2189 1663 4604 4077 2060 2358 2515 4346 2005 1645 2230 2098 1760 1005 2252 3635 2954 4527 2630 1796 2314 1348 2069 3037 1971 2771 1238 2744 2268 1140 2206 3051 3869 2773 1468 2336 1800 1962 2456 2235 1029 1661 2029 2730 2762 4233 4123 2219 2564 2069 1513 1462 1301 4597 2540 1745 3570 2833.1800000000 98 3570 5 5 2832.7200000000 2833.8800000000 1.1600000000 585 5187 53.5000000000 1 2 2833.2600000000 289.4299556670 5 100 346.8000000000 False False 373 202 235 166 758 3571 3200.0000000000 98 3571 94 94 3199.2000000000 3200.7700000000 1.5700000000 663 5641 0.7878787878 11 33 3200.0000000000 536.2455166065 94 100 1203.9680851063 False False 1910 614 553 530 190 3215 1660 1070 1214 2496 245 3089 976 1153 1611 1554 1127 977 1235 2483 1956 1320 2372 1826 693 1885 465 1832 242 287 2536 836 900 478 619 1668 394 349 647 975 3171 2778 748 1150 855 3010 1092 619 777 634 802 730 1344 2045 1551 3175 860 729 1338 940 1232 2045 434 1077 226 960 897 624 1147 826 1637 1378 506 1042 865 898 1008 658 322 508 411 1512 842 2071 2613 1325 863 680 407 331 523 2801 1463 511 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 3572 3600.0000000000 98 3572 101 94 3598.5300000000 3600.9000000000 2.3700000000 769 5661 0.8461538461 11 26 3600.0000000000 1084.7835678698 94 100 838.0851063829 False False 1679 281 347 260 80 3839 870 496 548 3404 109 1618 742 511 1311 752 495 434 467 1336 1379 1054 1817 1634 331 2238 188 1277 117 77 1749 614 711 216 378 1161 183 136 352 709 2961 1909 405 599 425 3641 935 351 357 254 406 571 885 1250 1017 3354 508 368 735 730 835 2214 203 537 96 428 428 481 774 306 703 628 283 491 464 501 378 322 188 213 147 1204 380 1543 2101 814 412 320 211 133 293 1696 1215 277 3573 988.0900000000 99 3573 281 88 981.6800000000 996.7200000000 15.0400000000 1 7587 1.0000000000 1 1 988.0900000000 127.0681818181 88 100 127.0681818181 False False 170 101 149 139 114 96 142 191 124 110 84 211 184 116 263 125 91 65 115 95 93 103 130 68 53 104 122 100 108 95 75 108 142 254 106 97 123 59 126 218 128 116 61 56 81 131 137 106 76 133 127 99 195 99 163 85 85 412 116 140 230 106 91 181 118 188 139 102 136 86 102 214 97 227 111 107 96 85 76 97 137 111 117 138 97 210 161 107 3574 1000.0000000000 99 3574 94 94 999.8100000000 1000.1200000000 0.3100000000 6 6141 0.6666666666 1 6 1000.0000000000 1040.5577579153 94 100 7194.1489361702 False False 5468 7058 6670 6324 6413 9930 12144 10004 11099 7673 5445 6183 6093 11360 5684 11351 11332 7522 10976 7510 6860 5992 5702 8599 7629 7974 5174 7053 6635 6434 6309 6712 7264 5597 6640 5514 7705 6187 8492 5458 8650 8607 5046 5155 6706 9052 5321 7410 8926 7018 4396 7459 5287 6360 6689 7703 7925 4817 4977 6286 5823 8276 7124 8025 5806 8907 9042 7391 6259 8548 11899 4409 7526 6932 5661 5063 3943 9472 5289 7307 6327 6793 8825 11485 8780 4427 9036 7065 5196 5829 5564 8195 6470 5597 3575 1014.9500000000 99 3575 107 74 1013.8700000000 1017.7200000000 3.8500000000 10 7588 1.0000000000 1 1 1014.9500000000 90.6891891891 74 100 90.6891891891 False False 118 110 93 73 110 106 62 113 66 81 101 71 80 61 67 62 79 85 57 82 62 69 71 89 66 90 116 75 109 97 173 74 84 59 116 96 79 98 119 75 123 62 58 124 76 100 132 61 72 81 120 85 73 160 83 130 120 105 111 92 98 87 83 69 95 114 74 63 94 93 90 62 104 123 3576 1020.5100000000 99 3576 92 81 1018.9700000000 1023.5300000000 4.5600000000 10 7590 1.0000000000 1 1 1020.5100000000 113.9135802469 81 100 113.9135802469 False False 112 98 77 160 157 147 124 69 62 109 94 111 167 157 128 157 153 148 123 134 116 110 165 91 78 130 69 102 92 77 72 114 80 164 156 112 89 95 164 62 99 98 130 89 56 77 114 155 126 117 110 78 125 90 139 105 162 120 61 135 152 88 87 89 98 101 118 98 166 133 107 137 163 69 68 148 79 88 174 85 168 3577 1031.2600000000 99 3577 98 94 1029.0600000000 1031.6500000000 2.5900000000 15 15 3.0000000000 1 1 1031.2600000000 455.5425531914 94 100 455.5425531914 False False 485 369 552 292 388 859 959 673 698 314 268 447 392 656 298 1016 539 412 517 668 530 292 484 541 512 188 265 586 490 397 458 171 357 589 319 590 476 429 252 277 742 560 456 332 367 375 164 167 434 633 404 174 239 705 581 429 403 492 446 153 367 622 494 427 325 444 663 151 516 549 773 361 157 544 423 491 419 327 337 426 195 620 563 346 651 323 475 591 570 233 284 637 426 830 3578 1044.2100000000 99 3578 107 85 1040.6300000000 1046.3200000000 5.6900000000 20 7591 1.0000000000 1 1 1044.2100000000 444.7058823529 85 100 444.7058823529 False False 396 425 213 72 161 620 78 252 770 1997 103 319 148 564 73 114 292 78 256 929 193 458 242 199 181 2322 361 171 94 376 3387 279 186 58 189 317 462 231 133 323 828 209 481 125 182 111 553 586 138 195 277 196 177 225 671 122 141 148 188 459 264 285 82 457 223 296 123 419 807 531 982 502 300 108 6136 967 143 122 100 145 73 115 347 126 113 3579 1061.3200000000 99 3579 29 24 1059.9900000000 1062.0300000000 2.0400000000 21 27 0.6956521739 24 46 1060.6400000000 4328.6455152207 24 100 4275.9583333333 False False 55 93 67 109 18682 88 61 55 18134 20172 71 61 61 59 71 72 59 84 64 14988 82 29246 95 94 3580 1088.9500000000 99 3580 51 41 1086.7100000000 1092.9800000000 6.2700000000 27 65 5.0000000000 1 1 1088.9500000000 113.7317073170 41 100 113.7317073170 False False 85 87 63 542 69 67 68 55 64 103 68 70 98 60 284 79 61 342 73 68 53 53 83 64 62 85 62 83 52 54 61 54 58 70 292 55 721 109 58 61 67 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 3581 1103.6700000000 99 3581 93 93 1102.9500000000 1104.3200000000 1.3700000000 30 82 1.0000000000 28 28 1103.6900000000 100.0000000000 93 100 310.0430107526 False False 247 293 182 177 138 437 219 193 361 423 221 263 116 374 220 539 429 213 207 360 410 310 271 309 158 506 275 161 218 187 439 392 499 158 357 114 55 329 285 246 68 482 110 413 204 310 265 386 639 194 154 390 230 71 140 228 295 273 324 515 187 363 410 420 552 431 476 211 197 272 276 410 274 486 236 508 706 533 549 307 265 268 538 459 203 285 80 258 366 432 99 187 608 3582 1123.3800000000 99 3582 8 8 1122.1900000000 1123.6900000000 1.5000000000 34 7589 1.0000000000 1 1 1123.3800000000 72.6250000000 8 60 72.6250000000 False False 83 76 76 57 61 78 58 92 3583 1131.4900000000 99 3583 80 75 1130.4000000000 1133.3500000000 2.9500000000 36 6480 6.0000000000 1 1 1131.4900000000 201.2133333333 75 100 201.2133333333 False False 201 174 199 156 250 118 92 237 64 223 111 258 115 79 54 102 248 179 60 467 404 151 261 374 347 153 142 294 151 127 160 52 62 338 56 89 389 218 57 257 292 80 258 188 302 339 66 87 261 154 216 196 323 373 132 251 355 166 123 198 168 182 159 127 370 189 80 92 550 202 78 98 258 88 621 3584 1140.9400000000 99 3584 5 5 1140.2600000000 1141.4800000000 1.2200000000 38 106 1.0000000000 18 43 1140.7500000000 429.4938279381 5 100 1760.4000000000 False False 2105 1486 1705 502 3004 3585 1147.8000000000 99 3585 89 64 1145.2700000000 1150.0600000000 4.7900000000 40 7747 1.0000000000 1 1 1147.8000000000 108.7031250000 64 100 108.7031250000 False False 150 67 57 116 73 200 91 65 69 364 132 76 66 151 71 74 78 129 99 165 118 99 198 117 113 71 72 77 59 94 128 108 90 288 146 69 67 92 117 119 72 58 122 63 140 115 156 66 86 65 77 79 79 107 72 86 154 155 111 68 166 141 82 102 3586 1161.8800000000 99 3586 94 94 1161.4800000000 1162.3400000000 0.8600000000 42 6766 1.0000000000 4 8 1161.9000000000 116.9372355835 94 100 339.1170212765 False False 401 390 374 204 243 572 266 406 652 278 221 209 215 453 215 505 469 225 284 580 490 342 291 347 207 346 227 331 387 204 445 286 414 272 337 401 218 396 291 394 271 574 184 381 252 298 216 254 441 334 196 272 162 263 287 290 377 312 338 284 170 462 146 457 403 500 528 276 176 263 578 267 253 442 417 390 417 484 405 446 249 406 267 338 540 200 398 241 415 262 347 260 257 443 3587 1170.7000000000 99 3587 6 5 1169.5800000000 1171.6300000000 2.0500000000 46 7748 1.0000000000 1 1 1170.7000000000 71.0000000000 5 33 71.0000000000 False False 87 66 86 51 65 3588 1178.3600000000 99 3588 35 35 1177.1000000000 1179.6900000000 2.5900000000 49 130 6.6666666666 1 3 1177.8600000000 1244.2223098899 35 100 1468.6000000000 False False 2780 100 205 1521 3094 401 84 2802 987 303 507 1764 2209 2332 2036 300 3351 3139 2763 2673 2137 182 2935 2266 1095 813 175 2274 3376 83 146 385 1335 571 277 3589 1181.8400000000 99 3589 21 14 1180.5000000000 1182.8600000000 2.3600000000 50 7745 1.0000000000 1 1 1181.8400000000 82.5000000000 14 80 82.5000000000 False False 67 93 77 101 62 73 61 73 97 78 95 167 59 52 3590 1192.4900000000 99 3590 97 82 1191.6400000000 1194.0100000000 2.3700000000 52 166 1.0000000000 1 2 1192.5500000000 1362.4908975067 82 100 350.5121951219 False False 244 557 534 162 86 73 80 119 505 257 195 365 65 156 175 209 365 199 83 365 385 363 174 341 118 235 158 1495 320 143 601 497 784 619 843 80 108 427 754 567 283 399 776 91 402 252 577 465 171 165 508 610 886 459 102 578 642 56 124 561 89 394 427 458 760 304 845 75 293 356 109 91 118 251 311 220 264 155 233 182 465 429 3591 1199.4800000000 99 3591 142 94 1196.9600000000 1200.9900000000 4.0300000000 53 7746 1.0000000000 1 1 1199.4800000000 12852.1489361702 94 100 12852.1489361702 False False 15270 19150 15503 7293 6791 37110 13758 21718 31221 8552 8635 13914 6466 20300 5179 17750 14999 9065 11611 21397 13866 19395 8643 26043 6724 9082 7265 10985 5386 6565 9228 8503 25731 5918 8715 11494 13161 8104 22614 17155 12859 20773 7010 8382 6271 8968 6729 9048 15152 21884 4424 7941 7658 10008 11607 9947 20599 11201 12952 7981 6105 18031 9478 8398 7852 10592 16316 7580 7916 9855 25939 3457 10529 19377 13742 31058 14867 12908 4827 26633 10683 19036 13179 14307 36448 6676 8953 6223 10088 6170 9494 11158 5403 13171 3592 1222.4200000000 99 3592 38 29 1221.7800000000 1223.2000000000 1.4200000000 60 7744 1.0000000000 1 1 1222.4200000000 71.7586206896 29 100 71.7586206896 False False 65 82 78 79 104 64 70 74 67 58 89 73 77 69 69 63 58 75 77 55 72 93 68 76 61 62 68 62 73 3593 1229.5700000000 99 3593 5 5 1229.2500000000 1229.7900000000 0.5400000000 64 6846 1.0000000000 2 5 1229.4500000000 261.4763000874 5 100 485.4000000000 False False 588 368 494 196 781 3594 1236.7900000000 99 3594 97 94 1236.2400000000 1238.9500000000 2.7100000000 67 180 4.0000000000 1 1 1236.7900000000 599.6595744680 94 100 599.6595744680 False False 552 655 412 434 385 808 796 763 824 982 765 760 933 760 488 847 892 515 935 673 630 509 653 569 793 585 470 505 400 394 649 551 389 524 393 571 630 390 658 400 744 782 466 538 508 742 497 581 478 504 361 387 493 528 717 1560 689 306 530 370 537 671 589 698 401 666 523 361 481 730 831 515 500 470 387 488 509 562 393 463 607 520 639 896 825 497 701 883 395 504 413 1157 484 449 3595 1253.4900000000 99 3595 93 80 1251.0800000000 1254.4100000000 3.3300000000 71 215 4.5000000000 1 2 1253.5300000000 140.6343387713 80 100 335.3625000000 False False 154 93 129 454 409 189 388 361 122 767 825 389 147 387 78 131 580 685 102 260 127 425 474 584 1014 139 236 68 107 436 155 345 107 345 98 748 92 547 89 456 1149 841 156 261 386 618 937 520 626 122 343 475 243 589 74 103 94 71 261 499 241 279 153 77 148 174 115 122 171 352 56 136 232 256 464 159 723 104 742 515 3596 1259.4000000000 99 3596 94 94 1258.9300000000 1259.8100000000 0.8800000000 72 5975 0.7586206896 23 29 1259.3800000000 268.9946741595 94 100 896.0744680851 False False 783 816 692 586 638 1274 857 1015 1179 3194 533 984 521 1095 599 1055 1023 676 899 1186 911 712 768 980 877 805 1761 934 677 485 1015 2633 725 793 630 849 602 668 702 669 1027 1161 531 833 693 998 566 650 925 804 590 605 570 795 878 1000 911 653 733 576 553 1059 491 976 657 945 950 607 495 823 1183 692 634 838 743 745 864 1079 634 869 1895 880 823 3683 1247 533 832 729 696 673 675 994 680 754 3597 1263.2600000000 99 3597 36 32 1262.0700000000 1263.8500000000 1.7800000000 73 7742 1.0000000000 1 1 1263.2600000000 131.3125000000 32 100 131.3125000000 False False 86 71 65 148 80 122 281 73 216 236 119 70 70 156 66 72 173 253 111 202 127 116 73 235 60 88 174 151 65 136 172 135 3598 1267.2200000000 99 3598 14 10 1266.6600000000 1267.5700000000 0.9100000000 75 247 0.8333333333 14 18 1267.1400000000 194.4431322966 10 100 188.4000000000 False False 275 81 163 134 83 87 518 89 183 271 3599 1271.6600000000 99 3599 5 5 1271.5800000000 1272.0000000000 0.4200000000 76 7743 1.0000000000 1 1 1271.6600000000 92.4000000000 5 67 92.4000000000 False False 91 64 133 104 70 3600 1275.5300000000 99 3600 59 52 1274.4600000000 1277.1100000000 2.6500000000 77 234 1.0000000000 2 3 1275.5300000000 428.7917354880 52 100 175.4615384615 False False 122 84 82 77 135 163 87 1262 78 123 99 78 65 53 93 80 864 73 664 66 88 51 105 59 95 60 104 125 84 59 63 108 85 70 64 57 70 92 75 108 119 88 68 1065 64 1296 70 87 65 69 85 78 3601 1290.7700000000 99 3601 50 42 1290.1400000000 1291.3300000000 1.1900000000 83 7741 1.0000000000 1 1 1290.7700000000 110.9047619047 42 100 110.9047619047 False False 76 52 53 75 98 109 68 71 69 187 131 78 88 252 177 90 74 169 94 60 289 73 109 53 132 179 67 160 120 181 60 68 69 165 65 107 86 72 167 78 231 56 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 3602 1292.8700000000 99 3602 11 11 1292.3200000000 1293.5700000000 1.2500000000 84 6012 0.5000000000 6 18 1292.7900000000 569.0777496307 11 50 357.4545454545 False False 436 349 244 358 670 66 157 137 1236 117 162 3603 1296.3800000000 99 3603 50 48 1295.6500000000 1297.8000000000 2.1500000000 85 309 0.8181818181 1 11 1296.3100000000 480.2924418366 48 100 1021.1875000000 False False 2944 197 401 301 123 1355 2989 526 88 142 2549 866 328 449 2616 2070 175 2404 152 1800 341 3276 1677 2234 1885 1317 245 2093 2142 1035 911 244 85 2226 1985 110 783 132 157 146 164 118 255 808 1167 435 209 362 3604 1301.4000000000 99 3604 55 46 1299.9500000000 1303.2400000000 3.2900000000 89 373 1.6666666666 3 3 1301.8600000000 162.3147518748 46 100 222.1304347826 False False 61 77 87 99 81 120 105 1906 88 112 67 82 90 58 122 71 1190 86 108 74 977 78 96 149 107 109 91 87 81 127 99 75 64 60 97 143 99 60 121 68 992 1480 62 59 85 68 3605 1309.9200000000 99 3605 92 85 1309.3900000000 1310.4300000000 1.0400000000 90 282 4.0000000000 1 2 1309.9100000000 106.3614456174 85 100 210.2117647058 False False 324 336 234 258 94 299 129 260 373 275 193 192 111 394 436 148 151 329 435 135 186 150 112 207 101 371 97 203 164 283 163 231 474 122 241 180 188 105 329 101 99 141 91 129 212 72 136 101 179 141 272 86 237 192 349 260 278 194 178 313 76 113 434 81 239 332 315 249 131 149 341 82 334 169 254 385 71 260 121 220 80 64 113 159 322 3606 1320.3600000000 99 3606 88 79 1319.7200000000 1321.2500000000 1.5300000000 95 307 8.0000000000 1 1 1320.3600000000 161.7088607594 79 100 161.7088607594 False False 108 72 97 254 161 187 182 302 217 261 363 161 57 112 203 242 251 273 125 218 240 216 212 72 268 162 138 103 75 117 130 210 147 167 73 181 68 89 129 370 183 205 97 203 321 146 140 100 177 117 222 384 273 189 54 75 97 180 188 111 121 138 102 97 67 100 97 71 135 160 100 72 156 145 62 190 197 114 176 3607 1336.5300000000 99 3607 34 30 1335.4900000000 1337.3400000000 1.8500000000 103 404 0.8923076923 7 65 1335.6200000000 35927.5958197139 30 100 17058.5666666667 False False 96 148652 87 73 72 96 106473 55 88335 59 64 113 82 67 73 121 66 80 78 97 68 55 77 57 55242 111057 91 89 52 130 3608 1346.2700000000 99 3608 79 73 1345.1300000000 1347.6000000000 2.4700000000 110 7739 1.0000000000 1 1 1346.2700000000 234.6712328767 73 100 234.6712328767 False False 132 250 555 171 345 542 100 471 1401 70 98 216 370 167 185 104 64 179 197 131 77 113 54 370 56 316 141 157 88 326 119 142 67 157 151 210 94 90 198 122 96 325 120 164 65 175 87 197 156 144 165 103 679 91 227 305 153 421 823 255 201 183 133 107 123 103 1687 254 168 123 103 266 133 3609 1351.0900000000 99 3609 31 27 1350.5500000000 1351.6500000000 1.1000000000 111 5320 0.3076923076 6 13 1351.0000000000 187.9898747029 27 100 96.0000000000 False False 65 70 227 102 96 60 71 63 57 102 93 79 67 59 159 279 71 116 73 86 85 81 148 55 70 53 105 3610 1355.4700000000 99 3610 5 5 1355.1700000000 1355.8700000000 0.7000000000 114 7740 1.0000000000 1 1 1355.4700000000 817.2000000000 5 100 817.2000000000 False False 302 183 187 94 3320 3611 1370.3700000000 99 3611 95 87 1369.7300000000 1371.4200000000 1.6900000000 118 5314 2.0000000000 1 1 1370.3700000000 165.9310344827 87 100 165.9310344827 False False 157 99 78 89 180 177 127 213 141 535 244 281 200 150 172 190 90 280 217 125 122 182 117 260 118 198 165 131 97 172 86 102 190 73 148 119 135 107 83 367 226 158 148 188 278 152 141 115 103 87 238 152 573 156 81 119 154 130 99 152 116 168 145 92 163 200 165 121 87 99 153 184 125 193 104 170 169 190 148 136 250 118 261 77 425 119 91 3612 1375.4100000000 99 3612 85 67 1374.7700000000 1376.2700000000 1.5000000000 119 7738 1.0000000000 1 1 1375.4100000000 108.3432835820 67 100 108.3432835820 False False 60 99 57 164 62 96 80 162 73 96 95 158 120 174 203 157 176 119 107 79 146 108 180 126 109 99 142 67 129 83 91 167 133 109 86 107 66 103 137 76 57 90 124 132 114 109 117 52 97 82 120 81 107 139 87 72 67 250 83 72 80 62 96 58 93 101 116 3613 1391.2400000000 99 3613 78 69 1390.0900000000 1391.8100000000 1.7200000000 125 493 3.0000000000 1 1 1391.2400000000 141.3188405797 69 100 141.3188405797 False False 91 184 77 142 71 100 119 157 63 136 94 96 250 288 122 88 170 336 114 155 98 91 81 120 264 62 167 116 344 65 95 156 186 102 250 61 91 83 195 75 130 107 87 112 98 271 69 90 342 83 171 238 178 78 92 200 119 105 182 266 126 89 188 314 109 75 92 99 86 3614 1395.4500000000 99 3614 5 5 1395.2200000000 1395.9500000000 0.7300000000 127 468 0.2857142857 7 14 1395.3700000000 288.6293661428 5 100 314.6000000000 False False 428 241 239 238 427 3615 1406.3200000000 99 3615 17 16 1405.3300000000 1406.8100000000 1.4800000000 130 451 0.5000000000 7 10 1406.3800000000 123.9453218380 16 83 83.0625000000 False False 66 68 191 156 58 91 70 135 59 63 55 70 86 55 54 52 3616 1409.0400000000 99 3616 11 11 1408.8700000000 1409.5200000000 0.6500000000 131 7736 1.0000000000 1 1 1409.0400000000 68.0000000000 11 83 68.0000000000 False False 78 79 63 53 66 68 64 69 71 66 71 3617 1411.9000000000 99 3617 72 66 1411.5400000000 1412.8700000000 1.3300000000 132 7737 1.0000000000 1 1 1411.9000000000 142.5454545454 66 100 142.5454545454 False False 137 259 91 111 73 75 140 126 177 85 236 61 217 86 69 93 302 154 186 77 114 129 270 128 108 313 114 110 193 215 153 214 93 118 163 132 140 100 60 146 103 113 278 109 307 122 88 96 218 108 76 92 193 177 96 153 151 150 148 269 85 113 158 93 94 50 3618 1418.8000000000 99 3618 96 93 1418.3400000000 1419.2700000000 0.9300000000 135 6254 0.6666666666 2 3 1418.8000000000 101.1387678744 93 100 161.2903225806 False False 124 134 132 181 134 107 213 149 168 161 271 392 193 205 162 90 204 213 236 156 122 136 136 174 165 190 172 266 69 145 173 118 88 129 87 85 158 89 140 64 175 155 169 162 121 239 166 190 128 128 224 165 188 187 240 242 108 159 129 194 173 104 206 108 121 141 179 246 230 147 232 176 130 122 105 163 113 129 96 185 92 214 152 86 158 80 158 280 186 163 257 177 91 3619 1422.2800000000 99 3619 88 82 1421.6600000000 1423.1800000000 1.5200000000 136 6834 0.5000000000 2 4 1422.2400000000 537.7961261257 82 100 223.3170731707 False False 232 229 172 106 82 355 278 322 781 157 81 82 152 139 158 154 66 150 354 275 108 308 200 299 387 190 260 96 348 185 438 104 326 367 205 291 282 475 270 243 118 403 191 199 131 156 102 254 157 135 330 204 134 139 319 144 93 133 155 371 75 286 117 238 221 308 184 125 74 248 317 300 628 417 264 117 197 129 129 104 127 132 3620 1428.5900000000 99 3620 37 35 1427.9700000000 1429.2500000000 1.2800000000 138 7735 1.0000000000 1 1 1428.5900000000 69.9428571428 35 83 69.9428571428 False False 79 72 59 97 59 70 59 86 56 64 63 75 88 63 62 80 75 58 84 62 60 67 71 94 62 63 60 67 75 69 68 67 79 71 64 3621 1445.7400000000 99 3621 5 5 1445.3700000000 1445.9200000000 0.5500000000 144 499 5.1666666666 4 6 1445.7000000000 141.3455816588 5 100 508.4000000000 False False 282 142 112 1750 256 3622 1452.3100000000 99 3622 9 9 1452.1200000000 1452.7800000000 0.6600000000 147 7734 1.0000000000 1 1 1452.3100000000 64.0000000000 9 50 64.0000000000 False False 62 75 80 63 62 66 56 55 57 3623 1455.6100000000 99 3623 97 93 1455.1500000000 1456.1900000000 1.0400000000 149 6243 0.8181818181 11 11 1455.5800000000 100.0000000000 93 100 192.2688172043 False False 186 95 165 270 217 180 251 211 199 355 240 341 223 136 189 141 151 253 284 147 120 142 169 204 276 214 233 284 139 191 146 190 131 203 135 118 244 116 205 80 294 198 215 183 234 364 278 151 138 159 186 164 250 290 248 332 146 180 134 186 258 267 93 154 117 78 164 225 220 160 252 158 163 109 122 146 139 107 82 255 114 223 321 158 213 81 222 119 258 174 262 248 115 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 3624 1462.6900000000 99 3624 89 88 1462.1400000000 1464.2000000000 2.0600000000 150 549 0.8225806451 21 62 1462.7000000000 15188.1897955374 88 100 3626.8181818181 False False 554 1641 22898 7424 7093 27328 221 1619 26496 281 1850 4623 197 999 11302 267 4781 5949 346 713 3547 598 1255 2072 12343 201 2007 2945 132 6637 204 750 6715 149 4544 5125 414 767 1671 10681 1991 5138 451 6167 2428 1402 586 1064 5961 4068 2759 265 244 2511 626 166 4955 3849 5908 527 11040 394 2033 174 8710 910 8733 17993 2102 1330 631 684 109 1218 234 684 246 326 940 148 2021 271 475 1318 468 293 15073 197 3625 1466.3200000000 99 3625 6 5 1465.8100000000 1466.7000000000 0.8900000000 151 7733 1.0000000000 1 1 1466.3200000000 114.6000000000 5 67 114.6000000000 False False 78 106 55 69 265 3626 1477.3700000000 99 3626 88 88 1476.6700000000 1478.3400000000 1.6700000000 156 736 0.8803418803 29 117 1477.3100000000 2451.9156549816 88 100 6224.3068181818 False False 14498 7885 7691 3722 1547 16044 313 7819 11767 2515 4998 1809 1163 18963 1581 7103 6817 1854 3929 18099 7994 13815 5185 4888 2606 1627 5205 7670 379 6419 1650 8272 4251 3717 10541 4925 12053 7599 5664 3240 7551 1948 8477 3514 5755 2733 13896 6164 986 1945 9038 4399 3583 7249 4358 4160 2427 7242 2879 5170 5191 6318 7426 355 1514 20515 2364 11338 6189 10300 9688 11486 2705 11931 1618 14399 448 2603 16752 219 8334 3271 12035 4407 6525 2222 1689 4606 3627 1482.8300000000 99 3627 5 5 1482.5700000000 1483.0700000000 0.5000000000 158 807 18.0000000000 1 1 1482.8300000000 257.8000000000 5 100 257.8000000000 False False 298 215 178 233 365 3628 1491.3000000000 99 3628 8 6 1490.6900000000 1492.6400000000 1.9500000000 160 6540 1.0000000000 3 3 1491.6300000000 100.0000000000 6 50 77.1666666666 False False 74 55 78 104 58 94 3629 1500.0000000000 99 3629 94 94 1499.9100000000 1500.2000000000 0.2900000000 162 5433 0.9032258064 2 31 1500.0000000000 6994.0084385030 94 100 16919.2234042553 False False 16404 17859 14259 13739 11847 26058 21295 23508 32010 18109 15873 22342 11447 29437 12724 22900 26198 16371 24612 24140 21881 13565 16462 18960 21307 10111 15339 20733 14268 10441 18237 12823 14393 16941 10321 15570 15935 15148 18592 12630 21534 21368 12181 15497 16064 19240 12364 9195 18959 15956 12515 6961 14008 18405 19010 17996 20030 14098 13007 7218 12400 21240 16867 19422 13459 20769 18142 7363 12237 20771 30767 15356 9013 18556 14231 15856 15619 20894 10767 16123 17923 18422 18297 25128 22901 10856 20570 15064 15390 12500 12672 19895 16753 13789 3630 1509.3800000000 99 3630 18 16 1509.0100000000 1509.8600000000 0.8500000000 165 649 2.5000000000 1 2 1509.4300000000 100.0000000000 16 83 186.9375000000 False False 136 177 163 81 372 87 215 162 260 254 135 196 199 169 265 120 3631 1514.2700000000 99 3631 87 64 1511.3500000000 1516.7100000000 5.3600000000 166 659 4.8571428571 6 7 1513.9000000000 634.1461560515 64 100 182.5937500000 False False 116 57 66 196 2077 130 176 61 88 96 65 134 82 95 59 92 91 129 1877 274 105 81 556 71 107 153 118 163 93 77 60 99 61 86 94 65 84 284 135 143 87 79 72 85 100 66 82 113 97 100 77 59 405 80 735 122 89 82 58 152 64 65 113 108 3632 1523.7200000000 99 3632 122 88 1522.0100000000 1525.0100000000 3.0000000000 170 727 3.0000000000 1 1 1523.7200000000 785.5681818181 88 100 785.5681818181 False False 635 401 539 338 375 727 387 437 482 13082 535 267 198 555 168 409 205 148 773 367 174 662 369 889 413 7425 884 319 227 346 4675 340 577 229 330 356 242 638 211 588 201 272 185 411 805 288 273 479 222 206 668 513 486 303 260 242 143 207 467 199 407 180 379 107 179 1189 536 220 387 264 403 225 127 235 4118 482 231 8741 280 181 216 302 354 378 148 223 553 333 3633 1528.5300000000 99 3633 84 83 1528.1000000000 1529.4800000000 1.3800000000 171 859 0.4705882352 11 17 1528.3600000000 185.5449256135 83 100 404.1325301204 False False 442 475 204 401 155 496 191 500 534 469 396 245 430 209 332 486 304 486 694 778 185 370 432 669 728 436 115 125 277 687 193 528 529 342 400 431 1091 653 368 218 581 913 493 302 321 160 407 910 393 460 554 280 259 405 806 422 258 141 191 605 104 248 784 228 354 433 370 249 378 174 401 459 58 668 84 579 301 297 364 220 422 253 250 3634 1539.5200000000 99 3634 7 7 1539.2100000000 1540.0400000000 0.8300000000 174 5441 0.8333333333 5 6 1539.4900000000 138.1255634032 7 80 124.2857142857 False False 128 60 58 237 132 161 94 3635 1545.2000000000 99 3635 82 79 1544.5400000000 1545.7300000000 1.1900000000 179 903 12.0000000000 1 1 1545.2000000000 183.6962025316 79 100 183.6962025316 False False 252 262 108 117 93 158 180 257 691 88 117 74 110 74 177 184 153 152 269 243 152 133 174 565 105 195 129 333 214 242 139 162 146 152 159 115 236 200 118 97 200 82 109 152 104 97 108 117 130 77 134 132 164 144 118 141 106 206 75 420 238 272 185 232 152 57 463 405 289 688 303 77 99 167 81 85 145 87 146 3636 1554.2000000000 99 3636 89 87 1552.9500000000 1554.6800000000 1.7300000000 184 820 0.9285714285 12 14 1554.1800000000 149.1445807302 87 100 357.3333333333 False False 296 307 179 646 232 154 88 340 311 156 448 684 266 406 153 94 421 832 531 421 417 288 501 262 392 215 406 377 232 300 81 182 645 474 294 423 281 178 636 402 365 375 915 289 255 392 482 248 412 806 455 501 279 404 167 437 217 593 150 423 339 573 146 256 326 268 315 517 326 345 635 214 407 166 274 222 108 403 180 117 569 329 682 246 595 161 253 3637 1562.8400000000 99 3637 16 14 1562.2400000000 1563.8700000000 1.6300000000 187 6708 2.5000000000 2 2 1563.0400000000 100.0000000000 14 83 76.7142857142 False False 61 100 68 74 58 66 53 69 110 52 130 74 62 97 3638 1568.1200000000 99 3638 41 41 1567.6000000000 1568.4500000000 0.8500000000 189 837 0.4375000000 9 16 1568.0400000000 265.5250224743 41 100 238.2195121951 False False 361 74 324 94 240 95 278 475 160 476 211 61 251 141 383 279 131 355 171 165 382 128 143 341 269 173 614 77 136 177 266 96 459 194 183 136 305 157 108 228 470 3639 1571.6000000000 99 3639 83 82 1570.5500000000 1572.7500000000 2.2000000000 191 1087 8.6666666666 2 3 1571.6000000000 108.8093133910 82 100 711.0365853658 False False 298 428 883 463 913 1133 83 982 1754 3625 593 486 966 216 799 189 443 2015 663 386 250 1004 940 681 1813 855 270 76 518 1910 230 723 68 232 808 282 347 256 1016 351 662 143 510 880 629 140 657 1061 394 907 1697 1302 367 363 400 396 573 462 131 314 150 946 913 637 1019 300 285 262 128 386 1526 667 96 3379 448 347 1316 402 351 131 1547 1133 3640 1583.6200000000 99 3640 43 42 1583.3000000000 1584.8500000000 1.5500000000 197 1024 0.9130434782 6 23 1583.6100000000 710.3413500667 42 100 974.1904761904 False False 1313 285 284 257 59 1469 1586 614 176 1004 2232 447 635 1859 1790 88 907 885 320 2403 1143 1823 3000 1505 165 90 1295 1603 1414 2230 244 1253 1620 118 217 289 339 90 934 1076 1346 509 3641 1595.4400000000 99 3641 44 36 1593.0500000000 1596.9800000000 3.9300000000 204 7732 1.0000000000 1 1 1595.4400000000 82.9722222222 36 83 82.9722222222 False False 77 64 105 74 95 74 81 69 122 58 90 80 65 63 89 62 63 67 65 70 89 105 73 88 76 69 63 102 74 95 83 149 94 164 67 63 3642 1601.6800000000 99 3642 70 58 1599.9500000000 1603.6300000000 3.6800000000 206 933 0.2500000000 7 24 1601.6000000000 991.8101452136 58 100 350.6379310344 False False 138 79 101 61 193 276 814 69 837 231 1089 103 126 115 377 908 218 1252 120 350 76 406 222 93 1447 108 267 78 443 1306 762 149 84 1327 619 1278 104 131 66 115 89 116 373 57 78 79 76 199 101 331 222 71 87 406 89 623 740 62 3643 1608.3400000000 99 3643 6 5 1607.7300000000 1608.4600000000 0.7300000000 208 7211 1.0000000000 2 2 1608.5000000000 100.0000000000 5 100 212.8000000000 False False 254 355 142 88 225 3644 1613.3400000000 99 3644 88 75 1612.0300000000 1615.5500000000 3.5200000000 210 1014 4.0000000000 1 1 1613.3400000000 476.1600000000 75 100 476.1600000000 False False 976 154 63 213 145 76 217 132 101 809 1251 334 247 231 1904 1416 66 248 366 105 903 102 889 157 155 394 174 375 940 725 286 114 786 937 185 882 956 997 255 114 98 115 991 1543 1546 228 204 222 136 55 318 181 71 229 100 1792 175 96 102 283 121 85 1338 160 95 102 167 148 1407 807 930 121 1875 273 218 3645 1619.1800000000 99 3645 18 13 1618.6400000000 1620.0300000000 1.3900000000 215 7604 1.0000000000 1 2 1619.4100000000 113.1930004615 13 83 79.4615384615 False False 61 84 88 81 79 87 70 70 104 72 90 63 84 3646 1629.0700000000 99 3646 53 53 1628.3000000000 1630.0800000000 1.7800000000 220 1259 0.8400000000 25 125 1629.1000000000 5266.4785571114 53 100 5307.0377358490 False False 7983 201 79 1770 1620 145 11590 12684 6681 1535 15964 14176 4889 352 1263 15527 755 141 399 1330 6440 585 2959 18133 9320 4062 675 17791 12275 11986 292 1514 1443 171 1243 18355 59 151 1100 308 4511 890 1095 14201 847 484 854 11847 7498 6692 3134 19056 2218 3647 1634.6900000000 99 3647 5 5 1634.0300000000 1635.8000000000 1.7700000000 222 7731 1.0000000000 1 1 1634.6900000000 11500.6000000000 5 80 11500.6000000000 False False 12310 10805 9160 53 25175 3648 1645.4800000000 99 3648 73 71 1645.0700000000 1645.7900000000 0.7200000000 228 1357 1.2857142857 1 7 1645.4600000000 568.6616701972 71 100 312.8591549295 False False 199 217 864 118 828 385 299 1021 168 111 185 461 542 141 144 156 175 120 639 372 282 207 229 96 322 309 559 146 129 131 363 106 429 122 867 287 351 95 84 104 1293 367 422 321 302 162 1369 129 1473 83 138 97 105 117 85 254 114 68 161 96 151 185 497 67 143 411 204 237 143 483 173 3649 1658.6400000000 99 3649 6 6 1658.2100000000 1658.9000000000 0.6900000000 234 7728 1.0000000000 1 1 1658.6400000000 64.1666666666 6 50 64.1666666666 False False 55 78 56 74 56 66 3650 1663.7600000000 99 3650 5 5 1663.5900000000 1664.1000000000 0.5100000000 236 1170 15.3333333333 3 3 1663.6800000000 100.0000000000 5 100 1483.2000000000 False False 1820 1204 839 1461 2092 3651 1666.8800000000 99 3651 72 67 1666.0700000000 1669.5200000000 3.4500000000 236 1187 25.0000000000 1 1 1666.8800000000 1306.5223880597 67 100 1306.5223880597 False False 375 242 85 98 87 141 132 431 4557 6661 443 295 2697 131 107 507 625 733 4363 6772 141 54 163 1352 370 3041 150 567 329 3426 92 2821 205 2528 6676 6884 362 288 158 66 5967 2054 6354 360 582 82 179 179 173 430 472 156 256 191 73 91 113 675 207 195 286 1681 194 4366 205 2645 216 3652 1683.0100000000 99 3652 13 12 1681.9900000000 1683.3700000000 1.3800000000 242 7729 1.0000000000 1 1 1683.0100000000 71.9166666666 12 50 71.9166666666 False False 58 55 86 69 72 77 109 59 72 67 64 75 3653 1692.2400000000 99 3653 6 5 1691.8300000000 1692.7800000000 0.9500000000 244 7730 1.0000000000 1 1 1692.2400000000 60.4000000000 5 33 60.4000000000 False False 60 71 58 52 61 3654 1700.6600000000 99 3654 88 70 1699.0900000000 1702.3100000000 3.2200000000 248 1549 2.0000000000 1 1 1700.6600000000 155.9285714285 70 100 155.9285714285 False False 71 63 76 68 173 944 126 108 106 65 82 110 108 96 62 129 100 86 875 86 70 176 93 556 88 103 73 67 74 85 64 82 106 132 144 154 81 89 139 117 116 106 67 66 52 94 74 67 93 102 55 270 92 61 122 68 125 85 82 676 88 274 1079 71 227 118 205 102 79 172 3655 1706.7000000000 99 3655 19 19 1706.0100000000 1706.9900000000 0.9800000000 250 1592 1.0000000000 1 5 1706.7000000000 106.4894526401 19 100 100.1052631578 False False 59 58 113 52 64 94 65 164 99 59 129 118 163 78 61 86 257 78 105 3656 1710.1000000000 99 3656 97 91 1709.4300000000 1712.2200000000 2.7900000000 251 1480 1.3333333333 3 3 1710.1000000000 100.0000000000 91 100 453.0000000000 False False 389 482 425 455 345 589 684 663 699 195 578 712 535 408 369 238 305 571 855 815 511 338 659 562 683 161 158 737 453 433 192 306 553 381 427 584 349 366 341 925 408 494 286 457 839 505 108 297 573 347 501 860 603 536 482 382 347 449 468 584 274 263 222 385 74 427 502 910 257 105 476 423 326 346 326 152 492 108 634 555 161 636 405 457 634 416 442 188 862 431 377 3657 1722.6800000000 99 3657 61 51 1722.1000000000 1723.6400000000 1.5400000000 256 1397 0.4000000000 27 75 1722.5800000000 1984.4352857707 51 100 571.2156862745 False False 67 133 79 8272 66 144 74 112 69 187 60 53 74 192 3892 101 53 74 3047 107 101 86 63 195 65 112 271 74 75 76 124 207 273 66 100 75 95 80 82 79 119 66 2396 89 6503 53 162 134 216 132 107 3658 1726.6800000000 99 3658 11 10 1726.4900000000 1727.6800000000 1.1900000000 257 7726 1.0000000000 1 1 1726.6800000000 66.6000000000 10 80 66.6000000000 False False 59 65 58 74 59 60 54 73 60 104 3659 1733.2200000000 99 3659 40 35 1732.6800000000 1733.8600000000 1.1800000000 259 1811 5.6000000000 5 5 1733.1700000000 100.0000000000 35 100 992.4857142857 False False 168 7385 106 124 82 208 233 120 4843 215 5629 132 112 149 65 167 65 162 127 141 170 98 158 205 185 70 100 265 4248 185 8217 144 146 154 159 3660 1738.6800000000 99 3660 48 36 1737.7600000000 1739.4400000000 1.6800000000 260 7727 1.0000000000 1 1 1738.6800000000 82.3055555555 36 100 82.3055555555 False False 52 88 66 105 116 68 164 104 77 76 121 65 63 69 56 68 69 110 124 67 81 75 85 105 56 71 79 52 87 52 78 67 104 55 54 134 3661 1743.0200000000 99 3661 5 5 1742.8600000000 1743.2100000000 0.3500000000 262 1717 0.8333333333 3 24 1743.0400000000 959.7565603415 5 100 1878.4000000000 False False 3573 1674 1071 803 2271 3662 1747.7700000000 99 3662 83 76 1747.1400000000 1748.5600000000 1.4200000000 265 1765 7.0000000000 1 1 1747.7700000000 198.2368421052 76 100 198.2368421052 False False 191 168 76 161 164 288 245 141 163 274 110 271 281 151 142 457 185 146 218 196 395 293 102 190 89 68 313 129 179 243 116 192 171 387 174 264 588 70 93 83 146 218 135 341 368 583 178 175 180 96 117 198 159 73 288 168 318 118 146 138 169 92 79 71 106 127 122 227 91 169 103 258 131 518 288 205 3663 1749.6900000000 99 3663 5 5 1749.4000000000 1750.1800000000 0.7800000000 265 1729 0.5000000000 3 16 1748.9600000000 420.9663338469 5 100 416.6000000000 False False 518 404 303 299 559 3664 1754.9600000000 99 3664 99 84 1754.1200000000 1757.1500000000 3.0300000000 269 1690 2.0000000000 1 1 1754.9600000000 186.5714285714 84 100 186.5714285714 False False 289 202 125 100 136 229 524 121 224 105 131 140 165 131 417 120 110 190 243 99 100 153 106 174 118 99 294 155 121 153 137 208 116 200 161 141 155 250 118 97 331 283 76 148 169 184 76 100 174 171 347 189 121 218 98 87 111 425 198 125 269 446 146 213 190 137 221 176 103 151 186 163 164 576 170 377 107 183 128 189 92 211 177 409 3665 1761.1800000000 99 3665 42 37 1760.6700000000 1761.7600000000 1.0900000000 271 7724 1.0000000000 1 1 1761.1800000000 125.0270270270 37 100 125.0270270270 False False 87 63 101 221 130 54 52 139 80 205 101 150 269 122 69 116 125 131 74 62 274 69 96 137 145 186 77 122 84 60 85 182 169 127 150 81 231 3666 1767.3000000000 99 3666 10 9 1766.5500000000 1767.5400000000 0.9900000000 272 7725 0.5000000000 1 4 1767.3500000000 112.6211756424 9 100 85.4444444444 False False 66 78 68 71 154 120 78 74 60 3667 1776.8700000000 99 3667 37 25 1774.7900000000 1777.6700000000 2.8800000000 276 1620 0.4166666666 8 12 1776.3400000000 398.2454580683 25 100 271.4800000000 False False 61 73 1310 89 70 77 74 905 80 631 82 53 116 77 78 114 58 68 1123 80 1284 66 86 74 58 3668 1785.1100000000 99 3668 9 7 1784.6000000000 1785.8000000000 1.2000000000 278 1670 2.0000000000 1 1 1785.1100000000 119.7142857142 7 67 119.7142857142 False False 103 236 83 129 105 87 95 3669 1790.6300000000 99 3669 60 49 1789.6100000000 1793.9500000000 4.3400000000 280 2174 2.0000000000 9 24 1791.3300000000 460.1774133950 49 100 2454.6938775510 False False 56 142 99 64 186 88 170 30203 361 67 97 266 58 72 136 52 19075 134 55 67 17863 88 80 65 75 119 93 73 95 448 277 212 124 92 65 72 110 63 91 95 71 179 106 74 17426 30092 86 369 229 3670 1800.0000000000 99 3670 94 94 1799.8000000000 1800.1100000000 0.3100000000 283 5781 1.0000000000 2 28 1800.0000000000 4694.5360474619 94 100 20903.5212765957 False False 18139 19746 14521 14637 13619 26243 28953 26105 30355 34789 21130 27047 18548 29461 15605 25905 27647 19354 35138 26824 22973 13596 21769 22748 24982 17216 28998 29030 14792 13491 20427 22746 14623 19181 11196 16592 17774 15721 20643 14373 29975 24506 16079 17074 21534 30065 19202 15913 20247 18487 17181 12435 16297 24895 27278 29896 21975 18319 15897 12650 13130 22247 18668 22086 14185 22058 19897 12172 18193 25676 32535 18587 15556 18677 16262 16841 17870 23129 13218 17630 30684 20388 25100 48050 24740 16374 19032 21827 15618 17043 13374 32018 19414 16110 3671 1804.7000000000 99 3671 88 88 1803.3400000000 1806.5100000000 3.1700000000 284 2089 9.0000000000 1 2 1804.7800000000 7325.7732884940 88 100 23412.9318181818 False False 44342 47129 16651 58917 7725 35075 2829 15282 26866 3489 6806 39963 3437 22552 5322 26410 58447 48730 5991 57805 50115 22090 20715 8538 16288 1998 5816 38706 4632 17225 2193 37249 20604 20275 57342 21261 32058 12790 38602 17546 48504 8384 12090 19746 11984 5063 20793 15397 6593 42379 14578 4511 6333 52196 12063 21652 50537 50872 46314 19881 8334 16151 44650 2605 7328 63512 6193 34379 46437 32827 25273 17138 11684 39643 1101 48458 5564 5071 54228 1235 46548 4970 36499 5633 12445 3676 5364 23711 3672 1813.6400000000 99 3672 88 88 1812.2000000000 1814.4300000000 2.2300000000 287 1852 16.3333333333 2 3 1813.6400000000 176.5754392156 88 100 13866.8409090909 False False 11335 7878 7818 22679 25151 13917 24791 15136 15167 801 16612 22014 16827 12517 23979 1258 18721 22041 15479 19501 22265 9404 15480 15443 14679 769 14983 16854 22851 5543 401 10123 16745 795 23769 21335 6965 16723 7755 14851 9664 16927 5485 16494 15071 15062 11096 18574 24246 25197 15066 15027 14618 10411 20582 814 25877 22574 20251 1020 3569 4596 9911 25736 23785 18672 25532 9327 8077 12177 7580 8729 470 9598 214 11862 26450 683 12780 22848 18918 16017 11809 16962 6310 14488 16944 827 3673 1816.6900000000 99 3673 28 28 1815.2500000000 1818.6600000000 3.4100000000 287 1928 2.6666666666 1 3 1816.6900000000 100.0000000000 28 100 14726.6428571429 False False 17302 23332 22492 9606 15770 21414 16513 11210 9172 9812 10238 15923 54 14145 10390 12087 21852 22914 10890 12699 15266 15418 23681 12959 20474 23209 60 13464 3674 1835.6800000000 99 3674 5 5 1835.3200000000 1835.8000000000 0.4800000000 294 1829 0.7282608695 39 92 1835.6200000000 430.9553678985 5 100 827.6000000000 False False 1598 619 519 283 1119 3675 1840.1500000000 99 3675 91 88 1839.0700000000 1841.1900000000 2.1200000000 296 2590 0.6976744186 26 43 1840.8200000000 1195.5446429208 88 100 547.8181818181 False False 278 367 475 516 277 454 845 712 520 3262 259 842 663 382 182 263 507 542 654 574 554 267 474 450 771 1110 784 543 455 248 974 253 764 322 733 1242 266 323 407 1920 258 839 132 478 504 294 113 684 387 339 1165 719 475 487 244 336 522 676 1354 289 93 146 284 499 540 762 165 417 195 351 145 93 149 234 390 398 455 2161 563 249 735 969 264 98 118 1340 418 248 3676 1848.3500000000 99 3676 7 7 1847.7900000000 1848.6600000000 0.8700000000 301 2532 6.0000000000 1 1 1848.3500000000 479.4285714285 7 100 479.4285714285 False False 1258 230 390 179 207 931 161 3677 1851.0800000000 99 3677 91 85 1849.4800000000 1852.0800000000 2.6000000000 301 2531 50.0000000000 1 1 1851.0800000000 1185.4117647058 85 100 1185.4117647058 False False 1679 357 228 281 192 635 165 652 351 1020 213 1926 307 312 212 88 72 5095 3136 74 280 791 417 2543 1195 1752 70 368 497 176 7993 169 89 7248 1278 476 214 8049 240 5705 125 6678 493 276 239 668 170 1546 5850 3231 301 321 250 94 126 283 241 173 119 305 123 248 4617 142 453 276 335 308 163 97 455 1132 2022 154 833 507 64 63 3859 1486 159 187 4580 320 143 3678 1856.5800000000 99 3678 78 75 1855.9600000000 1856.9700000000 1.0100000000 303 2481 0.6666666666 2 3 1856.5800000000 101.9442663072 75 100 217.6666666666 False False 102 153 103 267 84 104 84 287 168 471 446 226 142 125 115 369 449 251 284 134 338 376 246 503 204 65 177 196 148 196 93 134 97 363 134 187 96 131 640 480 108 263 193 340 598 414 264 155 177 309 244 367 69 104 155 241 67 105 100 129 110 100 117 215 76 227 70 209 321 152 268 172 509 150 59 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 3679 1860.4600000000 99 3679 76 71 1859.9300000000 1861.1400000000 1.2100000000 304 2385 0.4844720496 38 161 1860.5200000000 3721.0261042450 71 100 969.1408450704 False False 1152 176 66 114 351 61 360 96 1178 125 1211 173 166 124 3835 1925 136 543 243 1863 946 1121 267 586 6014 108 5139 850 301 103 5702 70 4019 79 5001 299 106 85 338 124 877 3869 2661 157 249 173 120 134 97 159 76 151 3107 84 208 72 167 108 94 209 714 1282 100 1352 167 2776 929 90 3205 171 95 3680 1866.6900000000 99 3680 70 54 1865.4200000000 1868.6700000000 3.2500000000 305 2342 80.0000000000 1 1 1866.6900000000 750.2222222222 54 100 750.2222222222 False False 114 62 77 203 108 116 8422 65 80 115 83 55 89 104 97 72 77 7159 124 84 86 4252 65 120 186 82 206 93 90 84 59 56 77 168 88 86 121 232 61 147 75 130 82 78 5732 68 75 9976 79 66 103 133 189 61 3681 1876.7000000000 99 3681 92 79 1873.6400000000 1877.6100000000 3.9700000000 308 3173 0.7380952380 17 42 1874.0400000000 5367.1120240418 79 100 1340.6708860759 False False 839 235 210 227 214 505 400 611 258 8031 711 78 1353 131 210 122 3184 2166 62 121 508 476 1611 6686 1246 202 223 4385 191 6769 261 5917 733 326 98 7119 74 4932 64 4030 1252 764 86 650 147 1026 4033 1515 69 329 273 56 263 236 90 100 385 178 3957 101 343 142 171 189 93 518 2804 1561 326 9414 247 154 3180 1119 630 110 3354 225 304 3682 1881.8000000000 99 3682 76 71 1881.0800000000 1882.5300000000 1.4500000000 311 3064 0.4814814814 21 81 1881.8200000000 3329.5605715571 71 100 682.0704225352 False False 1877 131 116 76 188 519 283 450 117 1686 194 101 130 126 3833 2982 116 164 640 513 1147 586 84 81 173 214 261 180 1500 425 140 691 100 168 64 193 718 482 118 356 93 63 647 3553 3791 191 288 125 145 107 142 115 127 312 3586 122 144 138 298 156 151 302 2421 411 169 2693 1620 384 105 3889 216 3683 1884.1500000000 99 3683 11 10 1883.7600000000 1884.7500000000 0.9900000000 311 3100 4.5000000000 2 4 1884.0600000000 107.8100106900 10 100 274.5000000000 False False 565 115 422 243 251 55 61 396 571 66 3684 1893.6100000000 99 3684 37 34 1892.1300000000 1894.2700000000 2.1400000000 313 3296 0.5652173913 10 23 1893.5800000000 232.0087355263 34 100 167.3529411764 False False 416 143 174 60 171 206 133 61 108 179 85 65 261 103 211 112 147 61 130 831 65 199 688 75 80 82 73 172 81 88 129 86 137 78 3685 1900.0000000000 99 3685 94 94 1899.8600000000 1900.1200000000 0.2600000000 314 5485 0.9500000000 2 40 1900.0000000000 9921.9810581203 94 100 32011.2659574468 False False 32659 30410 20233 25530 20708 41692 45970 45147 46925 42652 30034 43780 28728 46233 25026 38815 43907 31092 55380 48417 36091 20602 36532 35803 43227 20589 35687 43693 23572 19456 32698 26838 23297 34285 16268 27431 31868 26387 33442 21338 44919 39415 27528 25022 37101 42321 26673 19057 29376 31238 24907 13871 26841 37952 45538 46634 34346 28788 24654 14946 22814 36420 31732 33889 22068 32309 31520 13950 26362 39789 56346 29311 19267 28605 24525 27074 27033 34410 17793 27019 38627 33670 38268 53726 40146 23101 33976 35983 24799 24421 19172 51968 30548 24849 3686 1909.3000000000 99 3686 5 5 1909.0600000000 1909.8100000000 0.7500000000 315 3384 0.4444444444 23 36 1909.2200000000 304.0070757524 5 100 377.6000000000 False False 472 716 247 145 308 3687 1914.5600000000 99 3687 24 18 1913.7100000000 1915.3400000000 1.6300000000 316 7723 1.0000000000 1 1 1914.5600000000 71.3333333333 18 67 71.3333333333 False False 78 64 69 67 84 91 77 72 62 95 60 91 62 73 59 55 68 57 3688 1917.2100000000 99 3688 15 14 1916.4900000000 1917.9600000000 1.4700000000 316 2720 2.0000000000 1 1 1917.2100000000 270.7142857142 14 100 270.7142857142 False False 133 57 619 367 191 367 284 222 174 385 178 252 500 61 3689 1920.7900000000 99 3689 23 20 1920.1900000000 1921.6400000000 1.4500000000 316 2690 1.4444444444 4 9 1920.8200000000 284.3857566719 20 100 153.5000000000 False False 194 70 54 70 147 57 104 157 95 116 64 133 86 605 161 648 55 99 84 71 3690 1927.8200000000 99 3690 13 11 1927.1600000000 1928.7000000000 1.5400000000 322 2782 0.5833333333 15 24 1927.8200000000 155.8001465784 11 67 124.9090909090 False False 146 92 78 56 67 103 296 77 334 63 62 3691 1932.7000000000 99 3691 68 60 1932.0500000000 1933.4600000000 1.4100000000 323 2974 1.0000000000 2 2 1932.6600000000 101.5373824646 60 100 130.3166666666 False False 167 100 114 74 339 116 127 129 142 130 132 121 97 80 157 107 83 108 142 151 81 68 92 116 215 194 106 136 105 245 142 138 201 142 85 172 170 215 121 216 72 73 106 97 181 92 94 160 123 108 78 93 72 67 95 171 175 96 184 106 3692 1937.3800000000 99 3692 10 10 1936.8700000000 1937.5300000000 0.6600000000 326 7722 0.5000000000 1 4 1937.2200000000 429.9954476733 10 83 340.0000000000 False False 377 732 120 124 386 201 155 684 204 417 3693 1940.1400000000 99 3693 88 88 1939.6200000000 1940.7600000000 1.1400000000 326 2835 5.2500000000 1 4 1940.2400000000 10576.2484506756 88 100 3309.2613636363 False False 1156 1008 972 4612 2761 2353 3517 5496 1583 503 5657 4844 3083 1807 3546 465 664 6643 7539 2085 1347 1577 5305 4781 8692 521 10266 819 1501 814 129 1181 10802 250 1639 8769 678 4574 871 15853 618 7713 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78 643 119 403 260 178 86 112 85 154 103 167 54 356 3696 1950.3600000000 99 3696 7 6 1949.7100000000 1950.5900000000 0.8800000000 328 7721 1.0000000000 1 1 1950.3600000000 74.5000000000 6 33 74.5000000000 False False 74 84 64 65 105 55 3697 1954.1600000000 99 3697 5 5 1953.9500000000 1954.3000000000 0.3500000000 330 3690 11.0000000000 1 2 1954.0400000000 121.2781542638 5 83 232.8000000000 False False 128 368 146 358 164 3698 1959.8000000000 99 3698 93 80 1958.9600000000 1960.8700000000 1.9100000000 332 7720 1.0000000000 1 1 1959.8000000000 163.8500000000 80 100 163.8500000000 False False 118 56 103 249 84 297 66 160 276 489 91 75 109 150 73 209 98 552 75 170 210 106 164 161 102 110 192 96 146 88 236 103 277 64 90 162 56 86 131 775 480 197 93 120 160 113 103 462 150 93 62 154 157 97 64 147 150 156 148 112 176 213 169 83 204 154 177 142 62 63 211 112 79 184 59 541 70 114 145 77 3699 1964.4400000000 99 3699 17 17 1963.9300000000 1965.3800000000 1.4500000000 334 3701 0.1111111111 18 27 1964.4600000000 133.1343402611 17 83 74.1764705882 False False 107 79 84 118 68 81 65 57 59 56 55 65 76 82 85 58 66 3700 1978.5400000000 99 3700 71 61 1977.4900000000 1979.4700000000 1.9800000000 336 3714 0.4166666666 7 12 1978.4800000000 173.7133762540 61 100 108.6065573770 False False 57 86 83 117 95 62 101 103 106 155 83 63 57 118 118 120 186 139 110 202 98 130 188 115 150 66 90 306 72 148 135 131 92 70 83 65 117 122 113 112 90 90 103 168 133 68 70 76 117 71 101 83 67 94 100 101 112 116 69 147 85 3701 1984.1600000000 99 3701 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 55 156 1984.1200000000 1346.5167589065 5 100 1924.8000000000 False False 2605 1853 1136 1188 2842 3702 1987.4100000000 99 3702 52 46 1986.3000000000 1988.0300000000 1.7300000000 338 3775 9.0000000000 1 1 1987.4100000000 201.6956521739 46 100 201.6956521739 False False 155 119 181 273 214 151 358 125 65 164 425 76 245 222 238 229 95 209 84 161 246 319 181 230 394 229 187 154 145 260 319 487 160 139 64 160 133 136 244 100 81 62 242 249 364 204 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 3703 1997.3600000000 99 3703 89 88 1996.8700000000 1998.4200000000 1.5500000000 341 3840 0.9240506329 34 79 1997.3400000000 319.7138222292 88 100 716.6704545454 False False 205 439 820 1607 917 814 388 1057 1224 604 788 2929 891 322 626 66 677 2164 769 548 1369 481 1007 1105 838 511 1088 980 294 371 463 822 794 153 673 707 145 393 410 1698 309 684 239 409 1268 677 331 993 789 1424 1390 688 624 376 557 117 1240 1426 2114 88 314 192 246 850 917 679 260 894 414 422 519 319 59 797 442 589 426 595 1296 399 782 716 272 292 382 1223 776 95 3704 2004.2100000000 99 3704 15 15 2002.9700000000 2005.5200000000 2.5500000000 344 3912 0.4705882352 17 17 2003.1700000000 263.1322935394 15 100 104.2000000000 False False 132 70 256 139 77 69 52 58 60 257 130 66 67 57 73 3705 2033.9400000000 99 3705 5 5 2033.5100000000 2034.2000000000 0.6900000000 354 6092 0.7500000000 1 4 2034.0100000000 355.5222929831 5 100 354.6000000000 False False 263 288 220 335 667 3706 2045.9100000000 99 3706 96 93 2045.1500000000 2047.1800000000 2.0300000000 359 3418 2.0000000000 1 1 2045.9100000000 213.1612903225 93 100 213.1612903225 False False 285 214 109 166 133 415 208 314 309 523 216 305 72 341 246 232 297 188 312 343 135 185 322 170 233 177 290 162 190 127 314 149 91 233 102 282 173 194 254 113 408 290 117 248 267 363 105 108 219 161 218 88 128 305 167 395 253 128 197 67 194 121 211 136 139 164 216 68 234 337 275 160 196 128 120 269 237 58 197 319 132 245 408 344 67 261 183 137 208 92 359 147 106 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 3707 2079.0900000000 99 3707 88 88 2078.3900000000 2080.4400000000 2.0500000000 374 3443 0.7272727272 32 99 2079.0900000000 1007.4493321430 88 100 5341.8068181818 False False 2684 2117 9977 3283 14879 20191 3410 5229 19497 10863 3757 4638 2736 2388 17395 1043 2966 4706 5336 3819 3609 1531 5080 3790 4839 10024 5663 2129 1201 7353 10365 3364 6252 426 3217 5525 1803 4104 1713 8886 2359 4062 934 5280 7250 3232 1947 4018 19862 2529 6074 4347 5479 2604 3234 687 2474 3139 3894 822 9712 2013 2242 1360 20240 3976 18310 15109 1888 3237 2696 1355 315 3310 3621 2834 4438 12474 5243 1190 2569 4125 1684 2845 899 6285 19530 564 3708 2091.6600000000 99 3708 55 43 2090.4800000000 2092.9200000000 2.4400000000 378 3621 4.3333333333 3 3 2091.6600000000 251.3479504021 43 100 193.5813953488 False False 73 71 60 93 74 1563 53 82 69 86 123 111 69 60 158 744 140 583 124 64 135 177 119 106 80 78 183 105 103 83 62 103 90 57 122 92 89 1625 60 132 66 195 62 3709 2098.3600000000 99 3709 5 5 2097.6700000000 2098.9500000000 1.2800000000 380 3669 18.0000000000 1 1 2098.3600000000 129.0000000000 5 100 129.0000000000 False False 143 130 94 92 186 3710 2136.3300000000 99 3710 66 65 2134.7200000000 2136.8800000000 2.1600000000 394 4418 0.7804878048 30 41 2136.3300000000 824.8071160201 65 100 247.3076923076 False False 131 305 396 218 132 84 212 469 172 108 76 339 435 375 182 355 153 198 534 332 228 103 499 422 424 92 141 276 779 382 430 68 507 368 202 97 172 344 315 220 257 324 130 327 347 432 297 63 180 68 90 290 85 74 111 50 153 111 103 288 259 97 193 342 129 3711 2142.3700000000 99 3711 73 73 2141.5700000000 2144.4600000000 2.8900000000 395 4300 0.9328859060 27 149 2142.3100000000 8828.2859396882 73 100 7722.3972602739 False False 1798 11335 2038 18048 1586 4051 8935 6168 3175 21850 3084 1597 3199 14714 20076 5917 2662 15179 891 4927 5971 23076 5622 10834 1779 2834 22142 18191 18195 1226 2912 11252 26163 14533 18731 595 20438 6198 3446 980 8419 2628 14207 5399 5265 6631 14938 6214 14556 15315 18541 1857 1273 14107 3872 2794 2775 4110 12280 1848 440 950 4040 2314 62 795 12050 3885 1169 2780 519 6549 4805 3712 2159.2100000000 99 3712 33 28 2158.0200000000 2159.8600000000 1.8400000000 400 4272 0.8750000000 4 8 2159.0200000000 262.1450095803 28 100 118.2142857142 False False 122 79 84 118 53 85 301 152 52 75 63 68 80 74 100 63 106 67 74 223 309 93 99 153 185 89 57 286 3713 2171.5500000000 99 3713 20 18 2170.9500000000 2172.8200000000 1.8700000000 401 4265 6.0000000000 1 1 2171.5500000000 147.0000000000 18 100 147.0000000000 False False 54 76 77 130 61 53 81 141 243 299 60 228 206 185 66 490 133 63 3714 2181.0800000000 99 3714 20 18 2180.5300000000 2182.0600000000 1.5300000000 402 4504 0.2941176470 16 17 2181.1900000000 126.6274958551 18 100 77.7777777777 False False 64 59 90 73 82 69 116 50 78 79 98 64 91 63 89 61 69 105 3715 2192.6800000000 99 3715 5 5 2191.9700000000 2192.8900000000 0.9200000000 409 6327 2.0000000000 1 1 2192.6800000000 319.2000000000 5 100 319.2000000000 False False 110 378 683 98 327 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3716 2200.0000000000 99 3716 94 94 2199.7600000000 2200.1900000000 0.4300000000 411 5530 1.0000000000 2 47 2200.0000000000 10595.3320619725 94 100 27579.5212765957 False False 26945 29851 15801 22492 14890 42348 35243 38588 46052 33431 21979 49953 20140 41401 23310 32480 43277 30191 44653 41268 36014 19759 33781 31807 34335 19656 27468 35634 20538 13179 36312 19511 19417 28900 11422 26112 23699 21869 26403 20510 45183 41225 21418 23821 29420 39603 20227 14820 26163 28394 20247 10179 23896 31476 34124 42607 32670 24137 19400 9986 20870 33701 27352 26465 20450 32433 28985 9869 18871 36956 46157 28643 14852 27919 22437 21744 24536 31682 11709 24214 25793 27585 29189 44953 36373 18280 30583 26547 19616 19486 15038 45897 26201 17474 3717 2225.0000000000 99 3717 38 28 2223.6500000000 2226.1200000000 2.4700000000 420 4485 0.2777777777 16 18 2224.8900000000 118.6210857718 28 100 81.2857142857 False False 73 60 70 64 127 72 60 96 108 78 80 63 111 57 65 104 54 66 62 93 97 116 63 67 72 73 82 143 3718 2231.6900000000 99 3718 9 9 2231.0700000000 2232.5000000000 1.4300000000 423 4483 2.0000000000 1 1 2231.6900000000 72.5555555555 9 67 72.5555555555 False False 79 55 50 71 69 102 77 54 96 3719 2241.9400000000 99 3719 5 5 2241.2900000000 2242.3800000000 1.0900000000 427 7718 1.0000000000 1 1 2241.9400000000 252.4000000000 5 100 252.4000000000 False False 328 133 109 392 300 3720 2244.6800000000 99 3720 88 87 2243.4500000000 2245.6800000000 2.2300000000 427 3975 0.3750000000 10 16 2244.5400000000 262.9824980291 87 100 859.7011494252 False False 547 851 676 2602 487 979 315 1244 1502 745 2025 760 528 901 335 1421 2378 1013 693 1885 367 1258 780 1459 288 920 1367 147 475 66 496 1295 90 1988 1081 482 659 630 1845 618 1127 395 1254 885 692 167 349 1047 558 2153 994 853 924 966 578 318 2215 1939 3007 274 420 380 759 144 929 811 649 133 1037 730 770 466 422 82 517 848 216 672 250 1444 792 455 626 203 961 968 217 3721 2265.9200000000 99 3721 20 19 2265.1800000000 2267.9700000000 2.7900000000 432 3928 0.2500000000 16 24 2265.4400000000 188.7622245029 19 100 117.1052631578 False False 96 93 72 162 70 54 85 125 77 142 84 116 84 131 74 469 110 86 95 3722 2273.5700000000 99 3722 8 7 2273.1400000000 2274.1000000000 0.9600000000 435 7719 1.0000000000 1 1 2273.5700000000 82.2857142857 7 100 82.2857142857 False False 77 70 98 101 83 80 67 3723 2288.9000000000 99 3723 127 65 2284.7100000000 2293.3500000000 8.6400000000 438 4067 0.9178082191 28 146 2286.2100000000 2383.1547001734 65 100 9923.4615384615 False False 10902 6828 9913 9732 276 15264 13982 17032 8432 7456 12281 19115 15280 8276 4471 11776 9309 19083 90 18767 5465 2077 17564 10498 13442 6794 7656 6992 20384 9557 14592 2735 16856 19680 16257 4806 6841 8654 20249 19147 20083 9699 3408 8327 8087 11237 76 1703 8422 15398 7584 4877 2637 4824 4250 116 13357 167 5177 6683 19445 6830 13476 2332 18319 3724 2301.7800000000 99 3724 52 45 2300.8500000000 2302.6800000000 1.8300000000 440 4663 18.0000000000 1 2 2301.7400000000 187.2681581170 45 100 343.0444444444 False False 441 85 101 71 132 98 810 81 117 1525 720 92 89 188 259 170 82 127 308 77 87 266 70 143 62 148 283 165 82 73 229 1302 1794 105 95 63 84 688 69 71 663 1141 285 166 1730 3725 2304.2400000000 99 3725 7 7 2303.7100000000 2304.6900000000 0.9800000000 441 4716 1.0000000000 2 2 2304.3200000000 101.8373107316 7 100 206.7142857142 False False 54 260 268 181 60 227 397 3726 2341.8700000000 99 3726 8 5 2341.4700000000 2342.6700000000 1.2000000000 457 4645 7.0000000000 1 1 2341.8700000000 191.2000000000 5 100 191.2000000000 False False 238 155 110 152 301 3727 2352.4600000000 99 3727 19 18 2351.1600000000 2354.4200000000 3.2600000000 462 5609 0.2142857142 27 28 2352.9600000000 306.6087143397 18 100 87.8888888888 False False 148 102 76 117 94 85 63 58 97 63 72 65 65 58 102 155 58 104 3728 2359.6600000000 99 3728 84 82 2358.9600000000 2360.1300000000 1.1700000000 463 4760 0.8135593220 38 59 2359.5600000000 152.5319467256 82 100 243.5000000000 False False 346 122 125 370 108 292 184 358 256 185 332 476 146 210 278 378 383 472 369 332 71 502 249 278 228 236 159 169 113 221 148 376 157 209 283 112 409 170 195 73 271 397 161 81 246 139 163 293 416 702 237 201 188 253 289 323 217 132 145 179 227 141 353 149 192 173 237 142 130 114 283 235 177 249 166 170 378 175 125 607 198 233 3729 2369.2900000000 99 3729 5 5 2368.7700000000 2369.4900000000 0.7200000000 466 4738 0.7195121951 59 82 2369.3500000000 190.5636693580 5 100 302.0000000000 False False 412 259 205 103 531 3730 2409.0800000000 99 3730 5 5 2408.4200000000 2409.2700000000 0.8500000000 481 4549 8.0000000000 1 1 2409.0800000000 661.8000000000 5 100 661.8000000000 False False 706 675 466 396 1066 3731 2411.6600000000 99 3731 23 20 2410.7800000000 2412.6100000000 1.8300000000 481 7714 1.0000000000 1 1 2411.6600000000 68.6000000000 20 67 68.6000000000 False False 61 56 63 86 54 56 54 103 63 55 112 87 73 74 65 75 53 54 77 51 3732 2414.3100000000 99 3732 6 6 2413.4800000000 2414.4000000000 0.9200000000 481 4548 7.5000000000 2 2 2414.5000000000 100.0000000000 6 100 130.1666666666 False False 191 80 98 63 91 258 3733 2453.0900000000 99 3733 8 5 2451.4900000000 2454.4300000000 2.9400000000 491 7712 1.0000000000 1 1 2453.0900000000 122.8000000000 5 60 122.8000000000 False False 138 176 53 63 184 3734 2458.6600000000 99 3734 5 5 2457.9100000000 2459.2300000000 1.3200000000 492 5569 1.0000000000 3 10 2458.4600000000 423.9897662233 5 100 752.0000000000 False False 972 669 546 434 1139 3735 2497.1000000000 99 3735 8 6 2496.5100000000 2497.8500000000 1.3400000000 506 7713 1.0000000000 1 1 2497.1000000000 82.6666666666 6 67 82.6666666666 False False 109 67 69 119 74 58 3736 2515.3100000000 99 3736 7 6 2514.2900000000 2515.7700000000 1.4800000000 510 7717 1.0000000000 1 1 2515.3100000000 68.6666666666 6 50 68.6666666666 False False 76 73 58 89 57 59 3737 2571.9200000000 99 3737 30 26 2569.7300000000 2572.6000000000 2.8700000000 524 4999 6.0000000000 1 1 2571.9200000000 80.5384615384 26 83 80.5384615384 False False 86 181 89 109 61 82 65 51 69 81 65 69 57 55 56 65 112 60 65 71 84 101 80 75 106 99 3738 2605.1200000000 99 3738 94 94 2603.3800000000 2607.2800000000 3.9000000000 530 6163 0.8571428571 3 7 2605.1700000000 178.6146350435 94 100 605.3617021276 False False 955 536 210 368 252 1492 837 761 761 1575 371 1359 256 845 727 676 794 520 859 1251 491 668 1146 417 563 810 585 483 338 218 1197 329 248 388 185 911 400 368 551 262 1492 1374 293 750 595 1341 315 295 522 504 257 100 316 1082 339 1413 664 253 684 189 675 440 448 613 301 623 486 107 279 705 891 802 257 496 230 271 724 573 151 434 539 382 531 1290 1329 692 631 438 198 338 158 1351 382 398 3739 2621.5400000000 99 3739 100 88 2619.1600000000 2625.0200000000 5.8600000000 531 5035 86.0000000000 1 1 2621.5400000000 11136.7840909091 88 100 11136.7840909091 False False 10856 9563 5641 11069 10565 15780 17127 16726 13516 2038 16332 10014 14645 11627 15698 6611 7401 14843 17735 15077 11980 5979 17856 16333 17778 1256 15102 6331 11246 8811 944 4986 17835 2819 11836 17798 6680 15427 6083 13010 11369 17101 3716 17099 14363 17133 6789 15439 13366 11512 14562 17670 17151 10310 13053 4049 16493 10290 11880 4701 4851 5338 8179 14927 17685 15925 15288 11945 6544 8738 6822 5184 1765 8507 1344 12661 16892 2823 13370 11813 9598 16589 6220 16382 3194 16802 15926 3725 3740 2663.3200000000 99 3740 19 13 2662.4200000000 2664.1800000000 1.7600000000 545 7715 1.0000000000 1 1 2663.3200000000 78.9230769230 13 33 78.9230769230 False False 73 79 93 81 84 70 77 75 86 65 85 83 75 3741 2668.1800000000 99 3741 16 13 2667.7400000000 2668.8200000000 1.0800000000 546 4949 7.0000000000 1 1 2668.1800000000 150.8461538461 13 100 150.8461538461 False False 176 140 112 125 73 65 79 154 283 324 72 302 56 3742 2692.4000000000 99 3742 5 5 2691.5100000000 2692.7600000000 1.2500000000 554 6168 0.1875000000 14 16 2692.3900000000 119.9212422398 5 67 86.0000000000 False False 65 87 68 113 97 3743 2700.9900000000 99 3743 5 5 2700.7800000000 2701.4300000000 0.6500000000 556 7716 1.0000000000 1 1 2700.9900000000 66.2000000000 5 50 66.2000000000 False False 66 68 66 67 64 3744 2709.5600000000 99 3744 6 6 2709.4300000000 2710.1500000000 0.7200000000 559 7709 1.0000000000 1 1 2709.5600000000 62.5000000000 6 17 62.5000000000 False False 62 62 71 65 58 57 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 3745 2716.5000000000 99 3745 5 5 2716.1600000000 2716.9300000000 0.7700000000 561 4902 0.8550724637 60 138 2716.5000000000 603.4757991687 5 100 607.6000000000 False False 554 401 460 305 1318 3746 2721.7900000000 99 3746 47 39 2720.7700000000 2722.9500000000 2.1800000000 562 4830 2.8666666666 12 15 2722.0100000000 911.0411128009 39 100 223.0769230769 False False 90 84 81 1229 60 66 68 117 76 61 77 120 807 126 55 63 640 141 111 237 102 170 137 84 54 85 114 57 81 53 65 65 72 70 55 784 78 2207 58 3747 2733.7200000000 99 3747 13 12 2732.6500000000 2734.1100000000 1.4600000000 565 4822 11.0000000000 1 1 2733.7200000000 113.3333333333 12 100 113.3333333333 False False 78 86 69 70 212 86 166 205 60 72 91 165 3748 2742.4400000000 99 3748 5 5 2742.0100000000 2742.8200000000 0.8100000000 567 4866 0.7727272727 38 44 2742.4400000000 139.7627408235 5 100 145.2000000000 False False 132 96 105 101 292 3749 2790.1100000000 99 3749 93 92 2787.3800000000 2794.0300000000 6.6500000000 576 5252 0.8750000000 3 8 2790.0800000000 289.6806134174 92 100 1040.7717391304 False False 1661 777 312 509 2579 1593 1341 1325 3266 83 2336 511 1308 1470 1334 1219 785 1444 2232 718 1253 2032 813 781 1343 831 924 149 2101 618 462 492 328 1655 542 267 957 482 2872 2545 526 1277 838 2946 594 441 747 659 407 247 611 2098 645 2635 1134 348 1258 276 1182 832 655 1098 119 1050 695 204 581 952 1557 1244 331 794 472 408 1162 675 172 467 1011 753 732 2807 2416 1199 1026 633 244 266 279 2582 692 524 3750 2800.0000000000 99 3750 94 94 2799.8600000000 2800.3400000000 0.4800000000 578 5699 0.9534883720 2 43 2800.0000000000 4806.4865357047 94 100 11722.8297872340 False False 13204 10166 6043 9092 3376 19894 18701 16626 17136 17680 5716 22991 8148 17841 10530 15565 15679 11745 17978 19306 16221 9100 16171 13986 11261 11625 9583 16379 5424 4880 18490 8275 7406 9000 5242 11674 8045 6751 10501 7941 21550 18718 9779 10881 12314 19484 9538 7370 10332 9684 8124 4929 11255 16228 14135 20752 12548 8814 10238 6073 9510 14345 9595 13146 5674 13115 10595 5569 10929 14433 18114 12826 6845 11258 8323 9272 11192 10702 4652 7951 9280 12576 12889 20088 19388 9764 11962 9606 6873 6769 6034 20579 12061 7913 3751 2833.1500000000 99 3751 5 5 2832.5500000000 2833.7100000000 1.1600000000 585 5158 0.8395061728 61 162 2833.0900000000 976.2737558348 5 100 1494.6000000000 False False 1539 807 1139 736 3252 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 3752 2866.2700000000 99 3752 5 5 2865.8400000000 2866.7000000000 0.8600000000 593 5203 0.7200000000 60 75 2866.2700000000 200.8448005420 5 100 243.6000000000 False False 232 121 187 125 553 3753 2914.2500000000 99 3753 27 26 2912.9000000000 2915.3700000000 2.4700000000 602 7711 1.0000000000 1 2 2914.3600000000 108.3117547416 26 100 136.7307692307 False False 103 113 181 104 61 112 99 148 129 161 151 180 158 122 97 107 150 190 126 215 127 172 110 172 90 177 3754 3007.6900000000 99 3754 31 26 3006.4400000000 3009.1000000000 2.6600000000 623 7710 1.0000000000 1 1 3007.6900000000 75.6153846153 26 67 75.6153846153 False False 65 60 75 87 78 84 66 76 73 101 61 60 65 63 95 62 82 74 109 107 64 58 70 68 99 64 3755 3085.3500000000 99 3755 27 22 3083.5300000000 3086.8400000000 3.3100000000 638 5244 3.0000000000 1 1 3085.3500000000 79.7727272727 22 67 79.7727272727 False False 71 108 80 92 83 90 107 64 86 80 91 63 66 96 78 80 83 59 58 65 71 84 3756 3095.9400000000 99 3756 5 5 3094.9800000000 3096.1400000000 1.1600000000 641 5129 5.0000000000 1 1 3095.9400000000 135.8000000000 5 100 135.8000000000 False False 148 57 100 109 265 3757 3200.0000000000 99 3757 94 94 3199.3100000000 3200.5100000000 1.2000000000 663 5641 0.7878787878 2 33 3200.0000000000 2503.2855252493 94 100 5596.0957446808 False False 8584 2856 2577 2750 745 14516 7692 5345 5930 11577 1121 13994 4705 5580 7172 6914 5273 4618 5797 11573 8956 5963 11168 8737 3090 8584 2048 9009 1195 1287 11708 4046 4196 2137 2585 7443 1942 1679 3357 4468 14421 12546 3859 5030 4252 13653 5051 2878 3692 2938 3632 3517 6304 9461 7695 14186 4402 3288 5889 4146 5618 9984 1999 5169 1169 4686 4418 3020 5597 3825 7416 6328 2431 4694 3980 4129 4585 2956 1576 2365 1891 7024 3970 9585 12554 5653 3874 3092 2107 1593 2464 13100 7134 2290 3758 3345.8300000000 99 3758 35 32 3343.5200000000 3348.3100000000 4.7900000000 697 5144 16.0000000000 1 1 3345.8300000000 176.6562500000 32 100 176.6562500000 False False 102 106 73 573 161 140 97 97 271 215 138 90 304 119 64 73 132 66 63 144 245 304 115 104 161 93 196 978 79 80 206 64 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 3759 3600.0000000000 99 3759 94 94 3599.2300000000 3600.7700000000 1.5400000000 769 5661 0.8461538461 2 26 3600.0000000000 4969.8835754006 94 100 3834.5744680851 False False 7376 1179 1503 1200 345 16947 4229 2332 2513 15111 425 7579 3528 2287 6029 3491 2321 1887 2057 6075 6495 4531 8111 7924 1400 10104 783 6183 495 512 7995 2708 3214 877 1808 5241 848 728 1714 3186 13869 8889 2032 2580 1974 16914 4478 1617 1599 1151 1810 2816 3926 5810 4694 15208 2204 1661 3326 3457 3748 10418 889 2388 519 2035 2140 2230 3524 1434 3156 2796 1280 2393 1966 2316 1809 1361 790 933 746 5679 1682 7084 9524 3543 1922 1428 973 599 1347 7651 5652 1209 3760 984.4100000000 100 3760 45 35 982.4300000000 988.9100000000 6.4800000000 1 7701 1.0000000000 1 1 984.4100000000 165.1428571428 35 67 165.1428571428 False False 113 491 116 232 152 101 93 135 99 69 100 165 65 62 118 96 97 136 81 103 170 218 60 108 80 84 191 57 189 537 971 92 63 265 71 3761 991.3800000000 100 3761 14 12 990.8300000000 992.2100000000 1.3800000000 2 7702 1.0000000000 1 1 991.3800000000 65.1666666666 12 33 65.1666666666 False False 70 59 55 56 72 64 59 57 66 92 75 57 3762 994.6500000000 100 3762 6 6 993.9000000000 996.0600000000 2.1600000000 5 7700 1.0000000000 1 1 994.6500000000 66.0000000000 6 20 66.0000000000 False False 68 79 87 58 53 51 3763 998.8200000000 100 3763 94 94 998.3200000000 999.5200000000 1.2000000000 6 6784 10.0000000000 1 1 998.8200000000 2483.3723404255 94 100 2483.3723404255 False False 2505 2271 2165 2767 2650 3019 2447 3072 3211 2306 2565 3555 2334 3400 2359 2291 2953 2808 3600 3129 2842 2199 2738 2921 2601 2419 1447 2698 1884 2061 2692 1538 2159 2389 1908 1928 2404 1839 2472 1915 3222 2980 2003 2389 2724 3169 2034 2375 2255 2377 2227 2138 2640 2742 3261 3439 2326 2140 1961 1946 2525 3038 2745 2519 1734 2812 2447 2016 2164 2760 3655 2453 2065 2489 2141 2042 2056 2586 2162 1915 1773 2318 3190 2025 2934 2304 2412 2668 2195 2908 2100 3477 2177 1823 3764 1005.3300000000 100 3764 41 27 1003.9800000000 1005.9000000000 1.9200000000 7 7698 1.0000000000 1 1 1005.3300000000 81.4444444444 27 80 81.4444444444 False False 63 89 119 73 111 76 90 77 77 56 81 74 82 92 74 101 71 94 75 60 61 52 67 113 97 107 67 3765 1015.8000000000 100 3765 185 94 1013.6600000000 1018.0300000000 4.3700000000 10 7699 1.0000000000 1 1 1015.8000000000 457.6914893617 94 100 457.6914893617 False False 69 122 82 578 398 160 1375 223 169 2531 625 1075 425 255 359 204 316 660 1145 184 348 115 500 370 812 222 1659 680 85 497 104 2360 96 392 104 93 369 93 266 111 724 114 366 145 360 870 372 393 169 194 369 273 538 717 608 676 139 126 179 183 610 182 651 81 112 189 105 272 503 796 243 275 407 225 130 97 85 132 114 98 1565 195 839 3924 220 372 261 595 101 160 79 1040 468 151 3766 1020.6300000000 100 3766 95 93 1019.0400000000 1021.7300000000 2.6900000000 10 7696 1.0000000000 1 1 1020.6300000000 541.1075268817 93 100 541.1075268817 False False 614 516 511 548 469 765 701 913 627 235 144 498 384 787 174 946 747 653 769 559 534 467 734 717 677 676 77 600 589 409 728 480 698 263 597 110 524 259 89 586 693 258 653 355 745 205 135 799 776 492 417 456 720 482 671 499 571 608 127 429 614 58 784 551 950 819 135 514 828 788 575 296 670 550 635 661 637 616 679 209 824 461 247 735 446 636 760 637 492 608 299 673 471 3767 1026.4000000000 100 3767 35 32 1025.8600000000 1027.0300000000 1.1700000000 12 7697 1.0000000000 1 1 1026.4000000000 68.0625000000 32 67 68.0625000000 False False 72 58 97 68 85 72 59 71 67 69 68 60 69 62 63 66 76 69 57 66 70 59 74 60 66 70 65 58 59 92 64 67 3768 1031.5600000000 100 3768 110 94 1028.7800000000 1032.1400000000 3.3600000000 15 7707 1.0000000000 1 1 1031.5600000000 273.7765957446 94 100 273.7765957446 False False 257 210 338 211 264 508 454 407 441 253 161 350 220 392 210 436 313 555 289 427 380 181 309 329 257 180 163 365 306 186 337 109 198 336 146 301 289 256 144 192 439 413 272 197 242 294 113 117 311 311 217 109 161 423 371 347 151 255 161 108 246 391 241 241 217 296 392 119 224 320 477 232 107 281 218 211 244 295 220 247 194 377 363 168 431 144 247 397 276 155 157 420 277 238 3769 1043.1700000000 100 3769 72 64 1040.6100000000 1046.3200000000 5.7100000000 20 7708 1.0000000000 1 1 1043.1700000000 902.0625000000 64 100 902.0625000000 False False 60 106 111 154 64 109 124 20540 78 145 111 132 56 188 143 66 91 180 136 9970 226 51 74 59 8800 71 102 63 219 65 176 182 124 202 64 141 56 62 106 190 177 126 175 85 118 97 64 92 76 112 56 62 131 82 130 5766 103 6032 98 86 119 75 181 92 3770 1055.4600000000 100 3770 151 94 1047.1800000000 1058.4100000000 11.2300000000 20 7706 1.0000000000 1 1 1055.4600000000 514.0531914893 94 100 514.0531914893 False False 267 196 185 634 746 432 608 367 244 660 876 867 513 398 546 192 264 788 994 256 198 379 855 565 784 878 371 639 224 607 416 1107 163 691 143 270 428 262 500 105 873 333 417 483 928 1105 651 930 679 448 473 703 496 909 797 1193 271 406 368 734 677 212 765 254 324 253 412 745 384 602 262 604 706 244 118 235 202 589 105 232 436 255 807 339 277 638 307 971 131 931 266 1116 524 583 3771 1060.6000000000 100 3771 7 6 1059.9800000000 1060.9000000000 0.9200000000 21 27 0.6956521739 1 46 1060.6400000000 30833.2624334738 6 100 255926.0000000000 False False 287912 290193 305924 87 232767 418673 3772 1066.1800000000 100 3772 8 8 1065.8500000000 1066.5200000000 0.6700000000 21 7704 1.0000000000 1 1 1066.1800000000 59.7500000000 8 33 59.7500000000 False False 56 62 61 77 55 62 52 53 3773 1070.5600000000 100 3773 48 43 1069.0200000000 1072.2800000000 3.2600000000 23 7705 1.0000000000 1 1 1070.5600000000 89.0465116279 43 100 89.0465116279 False False 102 60 68 108 96 68 126 54 97 78 128 65 84 112 90 127 93 141 100 151 68 65 116 64 87 73 95 86 177 56 71 58 121 70 82 62 99 75 88 78 63 55 72 3774 1077.9000000000 100 3774 69 55 1075.5500000000 1079.6100000000 4.0600000000 24 6803 2.0000000000 1 1 1077.9000000000 262.4181818181 55 100 262.4181818181 False False 340 324 88 87 1425 212 278 57 67 92 69 143 1787 112 120 139 328 196 276 249 274 300 205 86 100 496 129 436 97 381 149 290 259 74 178 264 93 453 139 52 77 98 286 113 240 291 235 242 1228 81 112 101 117 181 187 3775 1087.1500000000 100 3775 94 86 1084.7600000000 1088.0600000000 3.3000000000 27 7703 1.0000000000 1 1 1087.1500000000 566.5581395348 86 100 566.5581395348 False False 651 521 297 465 425 312 140 294 235 2229 1051 633 464 450 319 98 270 467 635 408 463 477 427 666 1177 2030 1284 257 239 976 319 1585 179 493 1570 303 723 289 1510 473 1183 174 1363 1318 826 394 591 64 628 1134 867 645 461 373 77 584 350 944 73 264 160 363 65 177 778 531 191 327 243 291 164 297 1389 451 216 1176 229 79 398 532 319 923 150 629 448 81 3776 1092.2600000000 100 3776 151 94 1090.3200000000 1096.5200000000 6.2000000000 27 63 4.0000000000 1 1 1092.2600000000 1589.1914893617 94 100 1589.1914893617 False False 1337 930 632 771 660 1296 421 1403 1031 14681 1152 1569 592 1457 292 912 1165 1030 1933 1446 1435 766 1298 2244 1728 373 7202 2826 783 165 788 8424 1126 2601 407 930 1894 842 1519 856 3068 1613 1358 592 1637 2474 888 442 1147 1414 262 114 820 1722 1775 1469 988 865 405 394 934 1013 1006 273 591 654 1248 86 374 564 2747 832 289 767 1108 934 1096 671 200 1236 7259 1296 335 18390 1348 170 1253 918 865 1169 383 1242 852 917 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 3777 1103.7000000000 100 3777 94 94 1103.0200000000 1104.0100000000 0.9900000000 30 82 1.0000000000 6 28 1103.6900000000 1080.1052358718 94 100 3320.1595744680 False False 2711 3126 1789 1910 1586 4969 2374 2090 4239 4376 2288 2546 1190 4217 2565 6030 4424 2402 2397 3805 4356 3246 2745 3321 1648 5568 2939 1715 2349 2141 4934 4257 5461 1538 3713 1453 549 3330 3051 2835 905 5409 947 4612 2431 3241 2647 4127 6631 1754 1593 4477 2360 818 1793 2492 3327 2914 3403 5266 1716 3700 507 4579 4700 6112 4533 5022 1989 1945 3054 2750 4439 2978 5080 2707 5408 8275 5960 5436 3258 2936 3150 5832 4916 2375 3227 944 2633 4041 4544 1152 1902 6965 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 3778 1111.3700000000 100 3778 7 7 1110.8900000000 1112.0600000000 1.1700000000 32 92 0.5555555555 10 18 1111.4800000000 238.9340635768 7 100 234.5714285714 False False 435 166 241 69 190 472 69 3779 1117.1100000000 100 3779 32 27 1116.3200000000 1118.1100000000 1.7900000000 34 7689 1.0000000000 1 1 1117.1100000000 75.3703703703 27 67 75.3703703703 False False 61 68 67 92 91 86 60 68 62 92 54 76 63 83 85 68 52 72 86 99 104 65 91 66 92 54 78 3780 1123.5000000000 100 3780 93 70 1121.6800000000 1126.2300000000 4.5500000000 34 6818 2.0000000000 1 1 1123.5000000000 580.3142857142 70 100 580.3142857142 False False 533 239 603 219 56 283 1091 68 2092 724 163 320 70 76 174 2338 117 351 513 455 631 61 146 845 655 691 380 403 107 403 1039 152 166 1985 82 51 1419 928 602 165 109 116 78 1069 993 1633 442 2792 400 56 338 332 69 1310 1745 372 483 469 54 1861 60 138 1621 111 133 513 276 285 209 1159 3781 1131.5700000000 100 3781 95 94 1130.5800000000 1133.2000000000 2.6200000000 36 6469 0.7500000000 2 20 1131.4700000000 2107.6381017869 94 100 6772.0744680851 False False 7983 7649 7457 1271 5294 10583 4746 1723 2961 10687 3163 832 9617 5966 10656 5187 3579 853 1173 2050 3797 9916 7194 819 1419 18289 12557 865 6371 11213 14036 12827 6481 876 6293 11941 1627 6826 6538 5723 903 4049 1776 13368 2767 1303 3657 16773 9737 2442 10281 11579 1917 1537 652 1885 12039 7156 12914 14174 1928 3411 2857 11973 6239 8358 8954 13745 15114 6420 1679 5123 15041 6454 4931 7182 6084 6795 5726 5391 15053 7200 1144 3967 4439 22193 10114 2971 4062 2357 10106 810 3565 25242 3782 1140.4300000000 100 3782 5 5 1140.0800000000 1141.4800000000 1.4000000000 38 7690 1.0000000000 1 1 1140.4300000000 330.2000000000 5 80 330.2000000000 False False 372 277 339 595 68 3783 1146.2100000000 100 3783 77 76 1145.1900000000 1146.5900000000 1.4000000000 40 6807 0.5000000000 3 6 1146.2200000000 282.6571371260 76 100 696.0526315789 False False 52 120 666 651 590 376 1903 1374 1031 1635 702 69 1108 1038 1280 410 816 67 483 685 1006 955 393 2248 362 735 333 494 291 939 526 303 785 142 483 234 329 510 266 2467 1699 679 623 708 433 2266 64 204 528 836 581 422 754 897 429 315 268 1234 480 444 408 150 462 240 732 496 448 1240 478 392 467 63 1788 511 1211 1093 3784 1152.6900000000 100 3784 30 26 1151.2100000000 1154.0700000000 2.8600000000 41 7692 1.0000000000 1 1 1152.6900000000 81.0384615384 26 67 81.0384615384 False False 87 59 66 78 90 77 89 61 67 69 70 159 101 68 102 60 79 72 77 104 58 75 64 106 70 99 3785 1161.8900000000 100 3785 95 94 1161.5100000000 1163.5600000000 2.0500000000 42 7691 1.0000000000 1 1 1161.8900000000 1081.8723404255 94 100 1081.8723404255 False False 1256 1115 978 578 699 1720 830 1148 1887 3527 613 912 615 1363 605 1451 1361 692 745 1735 1459 982 869 1041 648 1005 2569 825 1144 581 1403 1547 1247 772 1037 1203 619 1081 873 1215 866 1633 597 1070 817 868 643 751 1256 1016 550 838 544 797 826 859 1086 918 1039 898 519 1481 470 1332 1109 1505 1590 794 588 718 1638 768 768 1272 1236 1178 1249 1374 1198 1295 2524 1149 838 1345 1663 616 1211 691 1153 787 1008 799 773 1235 3786 1177.8600000000 100 3786 48 42 1177.0100000000 1179.3700000000 2.3600000000 49 130 6.6666666666 2 3 1177.8600000000 1369.7952258502 42 100 1401.9523809523 False False 66 3202 83 246 84 1745 3489 460 80 72 3198 1101 67 345 550 2054 2505 66 2646 2256 345 3869 3550 3184 3070 2342 204 3350 2527 1231 923 190 2631 3804 127 51 151 59 523 1554 612 270 3787 1182.6700000000 100 3787 113 93 1181.1500000000 1183.8700000000 2.7200000000 50 7693 1.0000000000 1 1 1182.6700000000 186.0107526881 93 100 186.0107526881 False False 200 188 193 125 178 224 280 207 273 158 129 87 143 273 136 271 285 170 203 233 265 189 164 193 190 234 97 143 185 146 219 116 153 161 188 175 77 189 149 154 107 316 131 202 160 179 175 204 187 193 216 143 170 137 103 192 210 151 133 195 162 268 138 209 149 198 275 170 123 171 250 140 172 196 178 279 229 282 199 189 162 201 252 209 308 157 218 149 180 154 181 147 157 3788 1188.6600000000 100 3788 95 94 1188.1900000000 1189.0200000000 0.8300000000 51 7694 1.0000000000 1 1 1188.6600000000 350.2340425531 94 100 350.2340425531 False False 300 357 275 360 291 414 460 439 499 358 366 509 271 470 279 478 469 443 489 415 372 227 336 359 453 317 308 401 271 261 352 360 234 328 287 273 369 283 324 240 434 338 340 325 375 445 334 304 363 353 286 284 349 400 474 362 338 259 250 287 327 441 390 425 257 417 335 288 303 404 475 273 351 315 245 283 322 386 292 331 356 341 415 400 439 266 372 318 286 324 294 391 347 316 3789 1192.6200000000 100 3789 6 6 1192.2500000000 1192.8300000000 0.5800000000 52 166 1.0000000000 2 2 1192.5500000000 100.0000000000 6 33 65.1666666666 False False 108 57 61 56 52 57 3790 1198.6200000000 100 3790 144 94 1196.2000000000 1200.7000000000 4.5000000000 53 152 2.0000000000 1 1 1198.6200000000 1288.1063829787 94 100 1288.1063829787 False False 1768 2338 1821 393 415 3835 708 2489 3296 596 569 1001 442 2280 385 1945 1060 496 874 2185 1431 2272 975 2813 540 569 481 1051 656 467 997 517 2927 754 1066 1392 1635 1016 2682 1985 1246 2221 429 1038 793 1008 714 658 1732 2560 257 544 514 1206 698 868 2480 1320 1549 542 382 1766 634 1134 932 1310 1783 547 540 562 2643 475 695 2234 1635 3554 1700 1412 628 2968 640 2157 950 930 3927 461 1082 373 1188 535 1157 810 226 1613 3791 1204.2800000000 100 3791 96 94 1203.7100000000 1204.6100000000 0.9000000000 56 7695 1.0000000000 1 1 1204.2800000000 201.6489361702 94 100 201.6489361702 False False 200 197 156 123 129 258 219 257 281 166 223 268 153 271 142 296 251 196 212 265 242 161 213 228 223 190 221 225 183 133 227 121 161 203 177 148 183 154 189 149 290 296 199 201 203 205 179 186 227 202 208 160 160 211 197 217 228 162 187 170 145 277 155 218 130 234 229 178 151 204 296 147 194 220 200 169 238 258 169 214 161 234 251 277 305 135 240 184 205 124 174 185 166 206 3792 1209.9000000000 100 3792 156 94 1207.2100000000 1212.1400000000 4.9300000000 56 7679 0.6666666666 1 3 1206.0800000000 433.2785595865 94 100 249.4680851063 False False 176 150 251 388 421 358 195 142 290 775 490 274 322 150 238 70 207 120 188 205 196 138 184 133 153 152 933 236 111 70 146 898 133 196 100 141 429 145 304 93 221 192 253 145 335 227 548 179 119 174 396 162 385 276 259 262 120 174 132 147 341 114 566 158 185 73 82 144 163 257 167 478 162 225 121 100 129 140 120 149 636 225 307 1205 194 160 158 303 143 388 122 298 314 116 3793 1222.2000000000 100 3793 102 87 1221.3900000000 1222.9800000000 1.5900000000 60 7680 1.0000000000 1 1 1222.2000000000 119.2758620689 87 100 119.2758620689 False False 235 127 144 63 224 68 125 244 78 81 79 66 153 81 180 156 67 235 180 91 90 111 83 92 131 117 159 151 85 116 128 85 136 90 125 127 194 72 135 84 79 60 85 148 267 55 71 69 71 96 81 112 99 112 68 83 201 57 128 115 169 211 83 72 194 112 97 139 181 101 149 158 142 152 61 91 98 69 197 113 86 167 104 97 69 72 148 3794 1230.0800000000 100 3794 95 88 1229.3600000000 1231.0300000000 1.6700000000 64 7681 1.0000000000 1 1 1230.0800000000 477.4204545454 88 100 477.4204545454 False False 667 816 669 193 301 174 602 743 1483 138 88 262 360 408 571 276 106 250 597 294 390 190 653 205 91 441 414 629 78 215 518 751 472 591 498 482 724 570 572 179 419 276 328 457 88 460 991 230 173 413 362 145 321 528 590 158 220 510 303 910 457 714 56 87 257 1051 261 1269 1052 1023 886 426 374 1464 581 1059 161 1316 769 286 230 239 810 65 315 246 301 715 3795 1236.8000000000 100 3795 106 93 1236.1400000000 1238.9200000000 2.7800000000 67 7682 1.0000000000 1 1 1236.8000000000 159.2688172043 93 100 159.2688172043 False False 131 207 99 107 92 231 187 170 156 336 411 136 328 169 123 189 182 133 284 134 149 97 165 147 248 174 100 75 100 100 156 116 81 126 83 128 160 74 172 85 155 196 144 117 144 202 595 181 135 115 95 63 141 115 156 544 199 100 90 116 164 121 161 67 157 103 84 139 163 160 102 130 141 84 101 123 153 105 213 134 121 102 229 183 114 182 337 65 259 99 324 143 105 3796 1240.5400000000 100 3796 94 88 1240.1000000000 1241.0600000000 0.9600000000 68 7683 1.0000000000 1 1 1240.5400000000 180.1022727272 88 100 180.1022727272 False False 170 193 174 138 148 245 232 215 279 106 259 102 267 139 252 297 172 174 269 223 152 183 200 197 223 107 153 165 212 124 137 168 144 137 138 147 154 113 211 250 128 159 151 200 211 202 178 146 186 140 137 192 101 153 162 124 219 160 249 140 248 198 169 141 204 297 162 174 213 137 152 155 277 170 171 102 183 196 221 242 139 180 154 184 164 182 193 134 3797 1243.6500000000 100 3797 21 21 1242.7300000000 1244.1200000000 1.3900000000 68 7684 1.0000000000 1 1 1243.6500000000 110.1428571428 21 67 110.1428571428 False False 87 284 119 76 81 94 56 98 74 59 68 64 66 57 501 62 67 136 94 93 77 3798 1250.6200000000 100 3798 12 12 1250.2400000000 1251.0800000000 0.8400000000 71 184 0.8333333333 1 6 1250.6500000000 555.4345803805 12 83 399.5000000000 False False 625 229 236 836 152 80 88 733 189 327 92 1207 3799 1253.7900000000 100 3799 127 93 1252.9900000000 1256.2800000000 3.2900000000 71 7685 1.0000000000 1 1 1253.7900000000 4360.3548387096 93 100 4360.3548387096 False False 1738 835 690 6607 5798 2133 5924 5263 1633 565 11351 12685 4908 3148 5365 958 1594 9020 10398 2988 3276 1438 6456 6997 8931 259 2931 16781 1354 3389 537 544 1077 6600 378 1490 4683 1181 4307 851 11654 1669 8722 1336 6701 18620 12121 2365 5292 4988 1231 9652 15212 7761 9934 1106 3808 1637 1258 7508 3709 8561 446 774 984 1377 184 3430 7408 3774 4217 1481 1244 885 1100 955 1702 264 1792 3325 2996 5611 155 2992 2813 3377 6893 1569 10812 738 11698 7630 981 3800 1259.3800000000 100 3800 94 94 1259.0100000000 1259.6800000000 0.6700000000 72 5975 0.7586206896 3 29 1259.3800000000 17815.5338780633 94 100 59449.8191489362 False False 52033 56425 45187 38835 41861 81497 58228 67351 74596 229817 37995 66010 36594 71748 39582 67827 67168 48667 60384 74192 59018 47411 52366 63195 56926 51956 115966 63061 45687 34882 62634 170733 48036 50976 42012 53872 42523 45588 51295 44376 65762 73305 37072 50771 48157 67256 39618 40175 58771 53428 39622 38921 40191 53203 55077 63454 60090 44400 48112 38889 37569 67743 36913 61241 44089 59436 61253 39180 35921 53713 76619 46036 41724 55686 45683 49700 54204 68084 42344 53305 126122 55720 55161 270965 77985 35897 55414 47796 45629 45818 43957 64342 47206 51044 3801 1264.2800000000 100 3801 12 11 1263.2100000000 1264.6900000000 1.4800000000 73 7686 1.0000000000 1 1 1264.2800000000 171.1818181818 11 100 171.1818181818 False False 65 426 53 71 230 210 75 70 71 223 389 3802 1267.1500000000 100 3802 11 11 1266.8000000000 1267.6500000000 0.8500000000 75 247 0.8333333333 3 18 1267.1400000000 1081.5694633484 11 100 972.4545454545 False False 1524 510 935 650 404 430 2793 660 314 966 1511 3803 1271.7700000000 100 3803 6 6 1271.4900000000 1271.9100000000 0.4200000000 76 260 0.8000000000 3 5 1271.7700000000 127.1701317949 6 100 115.6666666666 False False 116 78 75 194 136 95 3804 1275.6200000000 100 3804 94 69 1274.5500000000 1277.1900000000 2.6400000000 77 234 1.0000000000 3 3 1275.5300000000 530.8046356455 69 100 169.3768115942 False False 142 87 53 95 85 183 193 77 105 1398 123 66 144 116 80 86 62 55 104 83 90 116 103 945 82 51 70 761 69 77 78 109 67 132 81 125 83 110 162 66 108 61 70 53 103 109 63 71 98 81 130 109 118 61 152 61 143 55 76 76 102 1119 83 1383 116 80 88 108 96 3805 1286.9600000000 100 3805 74 65 1286.0300000000 1287.7000000000 1.6700000000 82 7687 1.0000000000 1 1 1286.9600000000 149.1846153846 65 100 149.1846153846 False False 136 103 229 70 121 50 167 108 239 117 91 105 137 357 88 121 74 205 127 261 192 93 53 199 61 179 138 116 161 98 169 101 106 74 124 198 169 141 127 98 271 438 394 98 122 140 108 84 68 158 115 69 132 85 54 75 182 111 72 106 604 110 181 298 119 3806 1290.8900000000 100 3806 103 86 1290.2900000000 1293.7400000000 3.4500000000 83 7688 1.0000000000 1 1 1290.8900000000 357.0000000000 86 100 357.0000000000 False False 333 218 112 809 161 306 172 385 223 346 538 417 354 269 135 111 249 357 813 463 332 125 357 432 1082 187 719 222 89 104 160 178 711 68 305 517 207 281 190 1288 342 515 125 620 778 1183 167 334 98 264 672 566 719 255 227 179 311 2249 77 91 139 297 132 189 580 209 187 205 182 138 177 199 115 381 116 267 295 199 231 537 262 307 95 882 202 82 3807 1296.3800000000 100 3807 59 58 1295.7400000000 1298.5500000000 2.8100000000 85 312 2.6666666666 1 3 1296.2600000000 1716.4993012193 58 100 1710.6034482758 False False 5301 368 61 1990 628 68 2404 5292 985 171 823 4256 1801 57 695 831 4843 529 3700 870 75 4376 810 3325 673 5722 52 2716 4029 4062 2326 388 104 3484 3916 1873 1698 442 441 4072 50 3890 547 4010 261 57 278 52 764 454 433 68 1371 1466 2123 924 373 1837 3808 1302.1200000000 100 3808 92 91 1301.4600000000 1303.8400000000 2.3800000000 89 357 6.0000000000 1 1 1302.1200000000 3621.8461538461 91 100 3621.8461538461 False False 854 820 773 4113 851 916 1076 1430 983 57442 3553 4149 2266 1106 1012 537 896 4088 2424 1654 1383 485 1224 1593 3697 70 33356 2914 846 1106 973 30244 601 3403 463 1102 3625 803 935 647 4727 1270 4396 883 4374 4100 3635 648 1058 974 94 4244 3993 2287 2375 789 1458 756 60 2632 1042 3555 638 615 577 816 1663 1531 1158 903 659 951 1098 1017 1018 1004 643 25297 1324 1683 41701 1330 973 858 2400 1024 3529 820 2937 1179 479 3809 1309.8400000000 100 3809 80 60 1308.8300000000 1310.8900000000 2.0600000000 90 7670 1.0000000000 1 1 1309.8400000000 95.1666666666 60 100 95.1666666666 False False 93 109 70 113 84 111 131 73 106 89 68 137 140 62 116 144 70 60 69 109 54 68 193 88 78 147 73 98 66 70 154 73 79 63 109 74 102 70 79 98 90 89 96 115 139 105 122 93 91 63 62 97 118 60 133 111 80 70 67 119 3810 1320.4400000000 100 3810 41 30 1319.7900000000 1321.6100000000 1.8200000000 95 293 1.0000000000 2 2 1320.3800000000 100.0000000000 30 100 77.2000000000 False False 54 75 60 96 100 125 86 65 65 72 81 61 72 59 88 78 70 85 50 110 103 91 61 101 63 79 74 68 51 73 3811 1325.4300000000 100 3811 46 36 1323.7200000000 1326.8600000000 3.1400000000 97 7669 1.0000000000 1 1 1325.4300000000 95.4444444444 36 83 95.4444444444 False False 57 68 121 92 81 97 68 51 97 68 112 62 151 158 57 165 63 75 86 72 72 191 118 57 181 70 132 111 81 106 84 66 66 66 97 137 3812 1333.2600000000 100 3812 96 82 1332.5300000000 1334.3400000000 1.8100000000 102 7672 1.0000000000 1 2 1333.1300000000 487.1334608942 82 100 142.7804878048 False False 126 68 69 101 80 182 324 120 71 91 257 76 115 78 203 147 143 130 196 145 113 147 116 111 83 83 131 478 164 85 156 82 177 83 100 102 194 174 144 95 143 58 117 94 83 157 121 171 91 96 195 76 127 91 67 168 74 99 120 602 77 141 105 61 135 87 104 153 159 98 106 472 175 428 96 127 111 74 65 180 90 374 3813 1335.6700000000 100 3813 5 5 1335.5800000000 1335.7100000000 0.1300000000 103 404 0.8923076923 5 65 1335.6200000000 7452.8839054791 5 100 21105.2000000000 False False 30746 21478 18627 11632 23043 3814 1346.5200000000 100 3814 44 41 1345.3000000000 1348.1500000000 2.8500000000 110 7671 1.0000000000 1 1 1346.5200000000 360.1463414634 41 100 360.1463414634 False False 52 78 118 66 131 110 178 754 434 156 65 956 64 1076 920 75 100 636 81 289 2644 76 214 335 204 1067 91 1413 66 76 152 54 189 74 72 108 78 92 292 181 949 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 3815 1351.0000000000 100 3815 88 88 1350.5500000000 1351.5400000000 0.9900000000 111 5319 0.7500000000 2 12 1351.0200000000 930.3022296867 88 100 2726.7500000000 False False 1557 835 726 5300 2274 341 4680 1432 188 1446 14589 6103 9592 573 3713 151 350 4928 3233 527 612 2237 2464 1323 3432 634 6972 1386 2017 103 721 1188 2965 396 2139 4423 2055 2126 1942 5191 209 5733 1643 4609 8702 18787 1130 838 3274 6818 7425 3675 4376 815 6189 665 4341 536 9347 121 1190 120 285 3071 2133 544 2329 293 1196 1178 1226 368 460 440 433 412 2329 2017 434 2901 1012 3569 1812 7881 1086 2288 1654 1196 3816 1356.1300000000 100 3816 85 74 1355.0900000000 1356.9800000000 1.8900000000 114 7675 1.0000000000 1 1 1356.1300000000 168.3243243243 74 100 168.3243243243 False False 125 67 101 169 128 60 97 152 1490 73 88 260 109 124 53 110 139 147 58 73 99 124 761 67 94 94 890 83 80 105 75 67 116 90 106 120 77 82 149 81 79 113 60 101 124 61 68 78 85 113 62 98 86 87 116 165 68 109 188 96 89 68 93 110 535 80 72 1869 111 138 96 63 121 71 3817 1361.6200000000 100 3817 104 88 1360.7200000000 1362.4400000000 1.7200000000 116 7674 1.0000000000 1 1 1361.6200000000 102.8181818181 88 100 102.8181818181 False False 98 87 65 125 98 109 98 105 151 83 94 201 143 90 94 113 139 57 156 127 88 89 109 85 172 109 100 109 86 72 128 94 145 86 65 130 128 73 138 118 125 137 76 111 130 102 60 67 115 100 91 63 113 112 59 100 71 68 86 116 77 107 88 110 81 125 125 70 117 87 106 123 90 109 112 62 76 154 119 94 74 82 88 98 102 119 88 106 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 3818 1370.3800000000 100 3818 49 46 1369.7800000000 1371.0400000000 1.2600000000 118 5306 0.2631578947 1 19 1370.2100000000 1640.7799594477 46 100 480.0217391304 False False 102 114 3073 1433 133 68 896 97 180 63 692 389 156 75 512 100 144 182 1031 61 555 137 685 452 576 205 73 76 623 275 3193 160 65 89 94 115 65 147 163 72 190 1112 112 1382 1880 84 3819 1376.5000000000 100 3819 86 82 1375.7700000000 1376.9800000000 1.2100000000 119 7673 1.0000000000 1 2 1376.5200000000 163.5979870980 82 100 401.6341463414 False False 416 329 112 491 156 66 216 232 674 1349 467 1293 83 214 131 380 715 179 123 219 408 197 987 489 761 346 57 421 188 594 425 753 440 376 443 1288 114 688 210 817 940 1506 170 175 154 486 683 596 965 343 484 128 392 132 710 197 182 180 66 126 191 100 386 275 165 123 61 145 373 212 146 1084 111 94 234 630 393 715 173 655 81 125 3820 1391.2400000000 100 3820 76 75 1390.8600000000 1391.9500000000 1.0900000000 125 477 0.8400000000 10 25 1391.2200000000 306.9814106820 75 100 627.8400000000 False False 534 861 354 579 276 547 583 777 618 489 267 1149 236 61 1272 645 395 812 1615 639 842 521 482 495 1289 323 660 502 1700 382 520 830 899 663 1366 274 568 435 838 368 815 484 124 309 615 487 426 1161 377 73 424 1604 363 350 435 1138 222 915 329 383 861 670 500 889 771 741 962 1398 393 553 445 426 417 269 93 3821 1396.0000000000 100 3821 5 5 1395.4800000000 1396.1200000000 0.6400000000 127 7678 1.0000000000 1 1 1396.0000000000 213.8000000000 5 100 213.8000000000 False False 336 166 62 300 205 3822 1404.4600000000 100 3822 26 23 1403.6400000000 1405.2000000000 1.5600000000 129 7677 1.0000000000 1 1 1404.4600000000 89.3478260869 23 100 89.3478260869 False False 126 64 121 120 93 166 58 64 99 68 75 92 82 62 53 101 67 94 77 78 130 65 100 3823 1409.0100000000 100 3823 96 94 1408.4400000000 1409.3700000000 0.9300000000 131 7676 1.0000000000 1 1 1409.0100000000 324.0638297872 94 100 324.0638297872 False False 287 184 217 377 353 351 500 322 226 453 322 574 379 266 301 335 219 414 467 249 143 262 271 379 352 569 321 429 138 406 314 346 224 340 267 123 381 184 290 126 444 216 360 271 433 490 356 489 301 339 329 426 438 406 406 528 266 314 308 390 341 125 337 316 244 257 157 453 402 376 289 391 515 276 115 166 278 216 207 178 327 216 507 469 268 376 174 347 177 395 252 428 386 330 3824 1411.9400000000 100 3824 71 71 1411.5400000000 1412.3600000000 0.8200000000 132 524 2.0000000000 1 1 1411.9400000000 323.7464788732 71 100 323.7464788732 False False 295 614 250 225 195 264 340 417 132 174 550 154 529 188 157 271 843 449 416 165 288 248 675 126 312 219 1022 232 306 395 546 338 579 131 285 216 422 281 369 263 66 80 273 231 166 695 130 183 671 301 147 186 512 83 365 129 170 493 403 223 345 419 373 390 699 254 269 314 205 186 144 3825 1414.2600000000 100 3825 5 5 1414.0200000000 1414.6100000000 0.5900000000 133 6738 1.0000000000 1 2 1414.2400000000 174.1363352967 5 100 495.0000000000 False False 559 778 205 526 407 3826 1418.7600000000 100 3826 94 94 1418.4100000000 1419.0400000000 0.6300000000 135 6253 0.7500000000 1 4 1418.7700000000 369.6897484820 94 100 965.0212765957 False False 710 735 654 1169 1004 746 1371 920 743 1054 1349 2124 1238 982 945 682 964 1453 1431 753 558 976 834 1076 1064 1435 976 1521 524 1056 954 834 643 866 627 558 1009 569 834 479 1219 834 1079 945 1026 1748 1207 1324 816 877 1110 1159 1284 1212 1227 1685 645 823 724 1255 1217 535 1249 723 764 706 421 1186 1237 1118 855 1260 1250 706 513 483 873 701 555 517 946 541 1352 1102 652 1032 539 1092 612 1254 836 1405 1214 647 3827 1422.2200000000 100 3827 89 88 1421.7000000000 1423.5600000000 1.8600000000 136 511 2.5000000000 1 2 1422.1700000000 419.9478642007 88 100 1494.0568181818 False False 1593 1764 1093 851 616 2482 264 2126 2519 4527 923 502 670 1046 896 1069 1304 418 1034 2667 2297 704 2080 1703 2131 2346 1326 1845 178 740 2149 1525 3028 607 2400 2581 1576 2048 2134 3362 2169 1663 801 2526 1343 1212 892 1370 629 795 1979 1079 793 2480 1656 928 866 2460 915 832 806 1269 2590 268 823 2303 835 1837 1685 2372 1333 1107 635 1703 1858 2317 148 3540 2955 204 1863 861 1470 965 659 797 840 922 3828 1428.5800000000 100 3828 94 94 1428.2100000000 1428.8600000000 0.6500000000 138 6249 0.8571428571 3 7 1428.5500000000 331.7763763070 94 100 837.9893617021 False False 733 722 570 1039 759 846 1001 977 801 1046 976 1463 934 826 741 667 842 1067 1164 770 646 696 855 1027 1064 1007 771 1244 629 782 761 674 625 964 538 631 1038 571 918 508 1319 850 912 731 1072 1453 1022 947 683 845 813 809 1027 1144 1050 1245 725 831 655 872 931 642 957 661 567 653 550 868 892 951 887 959 968 716 542 598 723 583 444 524 706 684 930 1006 793 777 600 902 575 1002 671 1062 925 624 3829 1436.5900000000 100 3829 5 5 1436.2900000000 1436.6300000000 0.3400000000 141 7036 0.8333333333 7 12 1436.6000000000 160.6021840626 5 100 797.8000000000 False False 460 192 176 2776 385 09ec5004-e0f7-4325-b392-59a264daf51f Homoserine Acid (Amino) M000019 101 L- C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 672-15-1 ChEBI:15699 C00263 homoserine e75273d0-00b2-431a-9c7a-6c2347b9565e Homoserine (3TMS) A146001 101 C13H33NO3Si3 56273-04-2 True False False 1 3830 1440.2000000000 100 3830 5 5 1439.9300000000 1440.4600000000 0.5300000000 143 7665 0.2857142857 4 7 1440.1800000000 188.3509737692 5 100 319.8000000000 False False 316 308 265 271 439 3831 1442.1500000000 100 3831 101 89 1441.7600000000 1442.6600000000 0.9000000000 143 7666 1.0000000000 1 1 1442.1500000000 169.9887640449 89 100 169.9887640449 False False 121 113 89 228 173 179 226 175 141 163 301 162 154 198 143 174 224 252 144 120 152 177 177 215 197 232 113 158 150 128 209 82 132 225 144 202 70 232 125 180 146 196 269 206 173 284 164 188 166 222 246 196 221 143 172 108 179 221 99 231 126 141 132 116 167 200 219 185 185 213 113 110 110 152 143 93 109 129 222 168 172 123 172 124 192 114 256 213 120 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 3832 1445.6500000000 100 3832 5 5 1445.3200000000 1445.7400000000 0.4200000000 144 497 0.8684210526 8 38 1445.6500000000 1204.9567524274 5 100 3442.4000000000 False False 1823 794 762 12309 1524 3833 1452.4800000000 100 3833 94 94 1452.1200000000 1453.1100000000 0.9900000000 147 6745 0.8000000000 4 5 1452.5400000000 156.5006758248 94 100 362.9574468085 False False 323 277 312 403 349 425 447 454 369 328 410 610 406 397 380 354 424 457 560 389 357 320 433 488 547 250 252 545 249 320 327 233 282 439 236 309 450 266 385 236 616 396 389 382 492 650 414 122 321 417 405 100 457 559 489 580 306 357 338 131 393 318 408 324 256 343 309 153 383 461 410 432 74 330 235 313 324 314 248 237 275 326 417 397 408 315 272 403 264 374 336 465 420 262 3834 1455.6000000000 100 3834 94 94 1455.2900000000 1456.1600000000 0.8700000000 149 6238 1.0000000000 5 11 1455.5800000000 400.0714663603 94 100 1986.0851063829 False False 1471 1396 1393 2690 2049 1901 2465 2046 1732 3853 2744 3906 2513 1582 2070 1175 1617 2817 2964 1498 1233 1570 1855 2339 2673 2238 3005 3320 1267 1959 1431 1940 1299 2202 1080 1290 2739 1206 1998 1028 3151 1648 2300 1549 2574 4029 2795 2028 1324 1725 2006 1813 2755 2924 2527 3309 1547 1825 1291 1878 2645 1235 2772 1202 1341 1200 1071 1801 2365 2378 1794 2432 2083 1517 1058 1251 1428 1139 858 1026 2497 1311 2382 3340 1506 1874 1215 2118 1143 2591 1455 2644 2334 1134 3835 1461.8400000000 100 3835 82 79 1460.7700000000 1464.1100000000 3.3400000000 150 550 3.0000000000 1 1 1461.8400000000 802.4810126582 79 100 802.4810126582 False False 395 908 2705 1264 1042 3722 72 593 4400 612 409 755 479 696 1574 731 990 305 331 631 626 376 436 1551 387 865 733 937 107 294 903 945 809 367 508 802 1182 704 629 441 934 475 311 494 439 835 687 844 653 519 738 457 784 605 891 90 1600 211 719 1091 502 1377 2705 785 407 240 281 465 1455 529 199 345 539 567 345 267 392 577 1826 3836 1470.9600000000 100 3836 19 17 1469.5400000000 1471.8200000000 2.2800000000 153 7668 1.0000000000 1 2 1470.6000000000 330.8378667684 17 100 158.4117647058 False False 54 74 79 200 188 122 314 275 94 270 215 65 232 98 72 103 238 3837 1477.3100000000 100 3837 89 87 1476.6100000000 1478.2600000000 1.6500000000 156 736 0.8803418803 75 117 1477.3100000000 444.5498303657 87 100 1117.8505747126 False False 2518 1405 1284 644 287 2826 81 1389 2120 533 898 346 214 3368 279 1257 1187 336 707 3042 1401 2458 930 904 477 283 929 1349 74 1153 312 1464 788 658 1838 876 2106 1360 965 552 1308 345 1496 613 1067 475 2422 1050 181 356 1600 808 686 1270 769 716 472 1311 524 978 917 1152 1297 71 279 3700 467 1968 1108 1820 1649 2009 481 2088 361 2523 112 514 2963 1563 557 2073 768 1168 420 313 867 3838 1482.4600000000 100 3838 22 20 1482.0500000000 1483.1300000000 1.0800000000 158 6746 0.5000000000 3 4 1482.5200000000 161.0361691092 20 100 98.5000000000 False False 71 218 61 105 66 102 129 72 90 75 144 73 52 133 60 103 116 185 50 65 3839 1488.2000000000 100 3839 55 45 1487.6800000000 1488.7800000000 1.1000000000 159 7667 1.0000000000 1 1 1488.2000000000 80.5555555555 45 83 80.5555555555 False False 91 65 66 126 70 67 56 93 94 150 93 100 155 86 64 70 100 89 68 83 67 57 91 85 62 80 80 52 94 82 76 68 77 75 75 82 79 50 70 62 95 92 60 57 71 3840 1492.0400000000 100 3840 8 7 1491.4900000000 1492.4600000000 0.9700000000 160 7861 1.0000000000 1 1 1492.0400000000 65.8571428571 7 67 65.8571428571 False False 75 66 78 67 65 55 55 3841 1500.0000000000 100 3841 79 78 1499.6500000000 1500.4900000000 0.8400000000 162 5433 0.9032258064 19 31 1500.0000000000 453.2958718227 78 100 1177.9871794871 False False 1131 1293 1034 982 798 1963 1510 1673 2352 1329 1706 2056 865 1698 1926 1180 1835 1649 853 1048 1371 669 954 1031 737 1370 925 960 172 718 1055 1044 1260 862 1619 1161 691 1277 1144 864 481 999 560 1416 926 907 510 921 1571 1153 1423 968 1462 1298 527 741 1554 2245 1108 654 1389 950 1112 1108 1552 788 1158 1357 1237 1336 1847 1652 776 1427 1053 847 1143 962 3842 1502.4700000000 100 3842 19 19 1502.2000000000 1502.9300000000 0.7300000000 162 6495 0.8421052631 1 19 1502.4600000000 16355.4999585659 19 100 24445.2631578947 False False 32648 31074 20513 92 38027 34892 2956 12781 19841 17640 15491 27174 19485 34101 2708 67129 14626 40744 32538 3843 1509.3800000000 100 3843 89 88 1508.7200000000 1510.2000000000 1.4800000000 165 655 5.5000000000 2 2 1509.3900000000 100.0000000000 88 100 2029.7727272727 False False 845 1017 406 281 914 386 266 258 254 720 5319 195 7331 369 2269 232 230 175 6930 346 396 774 1718 263 14646 554 4935 927 257 133 494 607 2706 402 1139 8864 976 1376 1093 8138 289 9190 695 11248 4339 7213 538 508 644 268 9051 2089 10299 1208 1141 664 274 298 541 282 406 309 483 693 406 310 716 625 1030 1057 711 259 436 543 249 673 55 738 431 363 571 7896 745 9782 479 7391 505 838 3844 1513.9600000000 100 3844 5 5 1513.6300000000 1514.0000000000 0.3700000000 166 660 0.7551020408 8 49 1513.8300000000 1441.5437187185 5 100 4003.8000000000 False False 7735 6756 1947 1264 2317 3845 1516.1500000000 100 3845 15 10 1515.4600000000 1517.1300000000 1.6700000000 167 7860 1.0000000000 1 1 1516.1500000000 104.3000000000 10 67 104.3000000000 False False 68 92 149 179 60 54 144 100 82 115 3846 1524.0400000000 100 3846 96 88 1521.5700000000 1525.0100000000 3.4400000000 170 732 11.0000000000 1 1 1524.0400000000 5013.2727272727 88 100 5013.2727272727 False False 3054 2022 3229 554 2604 3738 2159 1353 1950 97868 4165 561 278 3938 592 3153 1533 383 3616 881 1409 4346 1832 4959 1917 51850 6288 591 1103 1823 36299 2431 1995 1751 1286 1907 772 4019 526 1343 2324 1802 443 839 4212 574 2308 3923 1141 387 1403 3158 2163 833 1703 609 527 464 1693 491 2733 618 700 1053 711 5128 4472 1235 2133 1047 2363 998 337 2217 30121 1150 1239 71857 919 645 539 633 1611 1793 336 1507 3455 2543 3847 1528.6900000000 100 3847 83 82 1528.2900000000 1529.3900000000 1.1000000000 171 883 11.0000000000 1 1 1528.6900000000 570.5853658536 82 100 570.5853658536 False False 522 594 197 612 191 622 207 781 620 700 615 411 571 288 339 671 448 746 1027 1142 234 483 587 936 1097 620 70 183 286 963 159 822 823 449 511 651 1806 886 464 325 858 1463 749 357 302 235 647 1535 587 714 826 360 290 608 1366 665 284 143 268 850 135 381 1061 281 442 507 443 248 512 186 322 638 68 880 963 497 452 544 295 625 289 253 3848 1536.7500000000 100 3848 11 9 1536.2600000000 1537.5200000000 1.2600000000 173 7858 1.0000000000 1 1 1536.7500000000 80.0000000000 9 67 80.0000000000 False False 69 121 102 61 87 54 114 53 59 3849 1539.3900000000 100 3849 8 7 1539.1600000000 1539.9900000000 0.8300000000 174 7859 1.0000000000 1 1 1539.3900000000 80.1428571428 7 50 80.1428571428 False False 68 91 63 67 102 81 89 3850 1541.7900000000 100 3850 5 5 1541.6500000000 1542.2000000000 0.5500000000 177 6752 1.5000000000 2 2 1541.9200000000 100.0000000000 5 100 164.0000000000 False False 226 131 117 92 254 3851 1545.0700000000 100 3851 34 26 1543.7400000000 1545.8300000000 2.0900000000 179 7857 1.0000000000 1 1 1545.0700000000 83.0769230769 26 80 83.0769230769 False False 60 66 192 53 63 62 117 66 84 96 63 62 57 89 52 89 65 99 63 114 75 98 62 133 80 100 3852 1549.6000000000 100 3852 26 21 1548.5600000000 1550.3000000000 1.7400000000 181 7340 0.7272727272 3 11 1549.6900000000 1105.8930230600 21 100 804.0952380952 False False 4217 58 203 170 70 2598 141 2967 78 95 68 61 124 73 232 54 1444 3735 159 60 279 3853 1554.5200000000 100 3853 67 53 1553.4300000000 1555.7800000000 2.3500000000 184 817 0.3333333333 8 15 1554.2800000000 224.9813774940 53 100 218.2641509433 False False 61 81 59 896 150 113 595 77 66 147 326 83 66 79 378 547 560 50 418 211 70 443 72 332 70 241 292 170 152 64 68 523 198 542 57 75 107 74 75 59 71 79 51 120 75 413 834 75 69 328 72 198 536 3854 1563.2500000000 100 3854 39 28 1561.8900000000 1564.7200000000 2.8300000000 187 6708 2.5000000000 1 2 1563.0400000000 110.6213581904 28 83 79.2142857142 False False 90 62 65 89 69 63 90 77 53 80 92 70 84 74 97 62 88 129 76 52 55 148 62 58 61 84 74 114 3855 1568.2600000000 100 3855 5 5 1567.8200000000 1568.3600000000 0.5400000000 189 7856 1.0000000000 1 1 1568.2600000000 75.8000000000 5 50 75.8000000000 False False 77 80 83 71 68 3856 1572.7000000000 100 3856 106 83 1570.6500000000 1573.4200000000 2.7700000000 191 1132 9.0000000000 1 1 1572.7000000000 777.1204819277 83 100 777.1204819277 False False 399 208 973 144 968 1451 2211 308 1812 5414 182 191 731 81 1560 618 88 202 1029 391 197 77 256 354 681 2666 279 116 1606 234 2843 94 476 527 121 469 287 222 235 931 301 441 585 297 179 239 779 162 297 727 1024 215 170 928 152 106 166 876 495 253 3504 518 602 550 1085 223 141 97 671 87 2185 370 2961 5236 122 1951 110 682 304 110 993 1427 548 3857 1576.7100000000 100 3857 5 5 1576.2700000000 1577.1600000000 0.8900000000 193 7870 1.0000000000 1 1 1576.7100000000 315.0000000000 5 100 315.0000000000 False False 150 559 214 233 419 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine ecca1997-041d-4602-8548-f75e88263779 similar to Asparagine Derivate A157012 101 True False False 1 3858 1579.4300000000 100 3858 21 21 1579.2000000000 1579.6900000000 0.4900000000 194 7867 0.7500000000 1 4 1579.4600000000 334.0754850428 21 100 531.6666666666 False False 61 281 1254 653 54 645 1065 275 376 566 392 404 391 368 991 400 1026 74 594 345 950 3859 1583.6500000000 100 3859 43 40 1583.3600000000 1584.9900000000 1.6300000000 197 1024 0.9130434782 10 23 1583.6100000000 449.4830843048 40 100 641.8500000000 False False 882 180 193 155 860 1035 346 110 626 1446 308 419 1090 1093 570 597 185 1505 717 1174 1946 946 75 63 816 1050 852 1439 147 855 992 91 115 169 204 72 558 650 814 329 3860 1590.3500000000 100 3860 68 59 1589.4900000000 1590.9600000000 1.4700000000 202 7866 1.0000000000 1 1 1590.3500000000 77.6779661016 59 100 77.6779661016 False False 104 73 79 113 168 90 124 90 96 88 78 85 75 81 80 66 66 68 99 61 57 61 85 73 59 56 81 75 70 71 139 50 59 67 63 54 85 71 65 71 75 78 68 109 66 68 72 63 60 66 79 83 53 100 82 72 57 67 69 3861 1594.1200000000 100 3861 35 29 1593.6400000000 1594.9200000000 1.2800000000 204 7755 0.7142857142 2 7 1594.1200000000 754.4057090185 29 100 381.2758620689 False False 93 554 832 395 71 79 67 765 775 276 68 414 68 349 474 411 814 763 58 714 243 881 64 83 79 81 418 752 416 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 3862 1601.8100000000 100 3862 89 87 1599.8400000000 1604.7700000000 4.9300000000 206 932 0.6923076923 4 13 1601.7900000000 5078.5289752836 87 100 2912.7931034482 False False 1505 908 292 726 309 1219 765 2388 282 512 10792 340 9938 3190 717 220 448 182 13245 1530 1138 1345 1679 4732 11106 403 14787 525 245 219 905 4321 112 1217 5582 764 2501 917 17587 1035 3004 953 5812 17682 9876 1540 1056 448 790 15665 8552 16120 1176 1609 683 734 1483 888 135 73 350 1051 1264 473 4722 734 231 960 863 569 1206 141 567 404 1766 100 144 2571 869 1126 5073 862 7630 727 8800 776 527 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 3863 1608.4700000000 100 3863 12 10 1606.9800000000 1609.7900000000 2.8100000000 208 915 0.7000000000 6 20 1608.3000000000 1020.9798779680 10 100 1008.7000000000 False False 2628 62 4088 1438 50 85 51 842 784 59 3864 1613.6300000000 100 3864 97 88 1611.8300000000 1614.2300000000 2.4000000000 210 6227 0.9090909090 5 11 1613.6400000000 551.6343188501 88 100 2176.8636363636 False False 2658 1218 256 1813 1378 358 423 856 83 774 6924 198 4529 1625 2404 103 141 225 4843 1281 526 1427 3347 618 8604 587 7754 1536 441 78 306 267 4983 97 3112 8715 1686 2329 1089 6978 233 8154 620 8468 7907 9569 1304 792 808 942 9869 4204 5979 1801 1902 243 1138 415 2850 92 119 105 381 916 713 2392 1575 280 751 648 222 347 147 396 154 3257 75 274 406 448 1347 5094 1105 9310 411 5275 1306 250 3865 1620.0200000000 100 3865 58 45 1618.9800000000 1623.0100000000 4.0300000000 215 7865 1.0000000000 1 2 1619.7000000000 630.6950938851 45 100 387.1777777777 False False 61 100 94 163 186 696 918 255 694 99 354 749 1297 332 74 467 164 1309 80 405 484 1325 899 86 52 70 1244 596 980 70 109 61 116 68 94 355 80 174 69 247 61 404 588 592 102 3866 1629.6600000000 100 3866 78 78 1628.8400000000 1630.3700000000 1.5300000000 220 7864 1.0000000000 1 1 1629.6600000000 840.0897435897 78 100 840.0897435897 False False 1476 150 101 120 127 72 369 285 52 1842 2338 2646 1203 244 235 3335 2283 825 166 278 445 1083 3321 150 204 371 120 218 252 186 369 1122 197 119 306 435 518 338 3662 2063 700 150 133 92 3854 2942 3584 137 140 251 120 225 249 421 105 2887 163 75 71 207 74 715 141 214 169 2250 155 649 90 278 93 2679 1303 1658 409 3989 118 411 3867 1634.7600000000 100 3867 12 11 1634.0100000000 1635.8000000000 1.7900000000 222 7863 1.0000000000 2 2 1634.7800000000 100.0000000000 11 80 2339.1818181818 False False 53 7538 61 4744 5084 72 87 65 79 7871 77 3868 1641.8800000000 100 3868 71 58 1639.7900000000 1643.1600000000 3.3700000000 227 7214 0.6000000000 5 5 1641.3600000000 238.1864673727 58 100 122.4482758620 False False 76 116 62 103 92 90 104 634 63 68 139 107 140 65 81 100 446 101 71 74 239 148 119 185 77 64 188 65 94 103 81 78 78 78 106 99 68 121 117 111 87 65 181 86 87 118 67 61 85 100 119 89 369 113 95 181 124 124 3869 1645.5600000000 100 3869 19 18 1645.0200000000 1646.4100000000 1.3900000000 228 1364 4.0000000000 1 2 1645.5200000000 100.0000000000 18 100 469.8333333333 False False 130 3072 126 66 56 70 622 861 56 62 77 216 70 213 235 589 1870 66 3870 1649.2800000000 100 3870 31 27 1648.7200000000 1650.2300000000 1.5100000000 230 7862 1.0000000000 1 1 1649.2800000000 86.7777777777 27 100 86.7777777777 False False 62 67 63 79 66 191 98 91 56 95 117 63 82 67 53 137 98 62 77 104 70 100 87 68 94 136 60 3871 1663.9600000000 100 3871 5 5 1663.6700000000 1664.1000000000 0.4300000000 236 1145 0.7777777777 11 63 1663.6800000000 3200.6828189601 5 100 5197.2000000000 False False 6980 4035 3035 4891 7045 3872 1666.8800000000 100 3872 81 79 1666.2700000000 1669.4200000000 3.1500000000 236 1137 0.5625000000 4 48 1666.8900000000 46906.2594711942 79 100 17819.6202531646 False False 6008 4181 817 1440 1301 1298 2095 6014 56 73824 112 97806 7197 5207 105 259 56 43623 2010 1959 8264 10830 13167 75799 102727 2394 871 2265 21225 116 6325 49009 2484 10670 5775 58338 778 46333 3344 40184 113787 106304 6033 4552 2271 1019 97712 32588 103270 5548 10233 1179 947 2183 3002 358 2303 6963 782 7398 2813 306 4345 2640 1126 1789 167 1785 9991 4209 3791 4444 27880 3136 66355 3732 40811 3083 649 3873 1672.5100000000 100 3873 9 8 1671.6100000000 1673.5500000000 1.9400000000 237 7848 1.0000000000 1 1 1672.5100000000 86.5000000000 8 33 86.5000000000 False False 50 56 105 56 63 72 215 75 3874 1675.8600000000 100 3874 12 11 1675.2600000000 1677.1500000000 1.8900000000 239 7849 1.0000000000 1 1 1675.8600000000 303.5454545454 11 100 303.5454545454 False False 601 468 88 103 73 94 52 1661 74 67 58 3875 1701.1600000000 100 3875 82 74 1699.5200000000 1702.0000000000 2.4800000000 248 7850 1.0000000000 1 1 1701.1600000000 296.2567567567 74 100 296.2567567567 False False 154 132 119 91 92 146 190 1061 69 738 241 108 864 110 111 164 102 310 924 165 1182 110 114 93 433 169 639 146 196 131 940 134 423 106 512 1016 958 223 158 73 131 1065 530 1133 131 207 77 118 115 150 80 158 232 90 66 279 89 76 173 82 116 164 65 152 179 143 74 492 78 935 80 655 85 76 3876 1706.7300000000 100 3876 71 67 1705.8500000000 1707.3400000000 1.4900000000 250 7845 1.0000000000 1 1 1706.7300000000 425.7164179104 67 100 425.7164179104 False False 132 124 130 158 196 149 77 1609 99 224 71 220 175 100 318 163 63 135 136 231 3637 224 88 5326 207 90 88 129 86 158 129 184 167 116 345 99 78 70 174 202 305 407 113 209 65 73 110 89 52 184 84 214 100 95 62 121 85 1050 168 7648 132 86 180 78 382 181 143 3877 1710.0600000000 100 3877 43 38 1709.4700000000 1710.7200000000 1.2500000000 251 7846 1.0000000000 1 1 1710.0600000000 86.9473684210 38 83 86.9473684210 False False 68 94 92 104 85 161 70 79 52 102 88 82 118 63 77 87 126 90 140 70 90 62 86 72 65 62 77 167 53 53 107 103 107 71 69 69 82 61 3878 1713.5700000000 100 3878 13 12 1713.0900000000 1713.9700000000 0.8800000000 252 1495 0.8181818181 19 33 1713.5800000000 1304.8218525375 12 100 560.1666666666 False False 76 1529 1112 87 790 61 52 58 1148 1669 56 84 3879 1718.2800000000 100 3879 6 6 1717.6500000000 1718.7900000000 1.1400000000 254 7847 1.0000000000 1 1 1718.2800000000 67.3333333333 6 67 67.3333333333 False False 61 79 67 55 57 85 3880 1722.8400000000 100 3880 92 77 1721.9400000000 1724.0600000000 2.1200000000 256 1451 27.0000000000 1 1 1722.8400000000 3546.3636363636 77 100 3546.3636363636 False False 127 116 63 94 84 259 151 69 91250 130 270 73 164 174 133 92 373 76 78 160 142 344 42416 189 84 122 61 33769 237 68 141 204 78 94 100 761 139 211 71 570 132 69 101 154 101 203 337 535 106 130 101 77 140 112 73 135 149 226 61 107 111 68 52 67 71 26045 175 68200 59 164 80 245 65 74 425 211 172 3881 1727.4600000000 100 3881 8 8 1726.5900000000 1727.9900000000 1.4000000000 257 6397 2.0000000000 1 1 1727.4600000000 236.0000000000 8 100 236.0000000000 False False 377 60 285 233 70 88 338 437 3882 1733.2300000000 100 3882 79 74 1732.7800000000 1733.7200000000 0.9400000000 259 1811 5.6000000000 1 5 1733.1700000000 310.0428701026 74 100 1639.2027027027 False False 509 223 88 64 179 89 117 147 25589 433 329 285 71 167 635 675 83 215 115 122 388 16499 707 93 18520 112 394 103 385 489 129 142 577 222 535 135 521 528 555 321 124 468 584 555 222 93 101 76 76 75 89 241 90 97 898 132 103 115 96 161 109 14447 629 80 27661 176 68 445 473 496 111 520 77 123 3883 1738.2700000000 100 3883 7 6 1737.8000000000 1738.8600000000 1.0600000000 260 7844 1.0000000000 1 1 1738.2700000000 94.1666666666 6 60 94.1666666666 False False 63 60 106 91 182 63 3884 1743.3100000000 100 3884 9 8 1742.8400000000 1744.9200000000 2.0800000000 262 1718 18.0000000000 1 1 1743.3100000000 376.0000000000 8 100 376.0000000000 False False 56 1042 469 68 325 90 215 743 3885 1747.7700000000 100 3885 83 81 1747.4000000000 1748.2200000000 0.8200000000 265 1739 0.7894736842 17 19 1747.7800000000 168.5683640308 81 100 303.1975308641 False False 307 258 136 213 219 442 384 224 67 240 515 157 424 391 214 226 735 252 207 325 355 594 371 176 243 131 80 450 241 274 323 185 332 232 539 320 318 74 937 422 147 121 205 391 204 431 671 964 264 330 262 181 177 300 206 123 81 409 231 498 283 206 218 277 164 121 97 210 135 164 409 575 173 271 168 428 196 139 772 486 338 3886 1749.8000000000 100 3886 5 5 1749.6100000000 1749.8700000000 0.2600000000 265 7842 1.0000000000 1 1 1749.8000000000 1644.2000000000 5 100 1644.2000000000 False False 2363 2067 925 1201 1665 3887 1755.0400000000 100 3887 40 33 1754.0000000000 1755.8800000000 1.8800000000 269 7843 1.0000000000 1 1 1755.0400000000 80.0000000000 33 100 80.0000000000 False False 94 56 73 145 52 77 65 126 69 72 72 73 63 60 60 76 77 64 66 52 115 60 61 74 88 103 74 73 145 135 73 68 79 3888 1761.0500000000 100 3888 68 68 1760.6700000000 1762.0300000000 1.3600000000 271 7854 0.5000000000 1 4 1761.0400000000 547.4622607120 68 100 566.4264705882 False False 684 338 292 117 712 1407 140 831 418 470 136 1085 668 142 316 1393 658 1086 1801 154 720 454 353 694 394 795 265 1099 169 601 201 646 1865 496 232 736 77 1519 880 1464 296 570 162 100 97 122 94 231 82 861 150 328 265 560 494 233 616 1025 1091 97 197 934 504 614 94 1733 267 192 3889 1767.4900000000 100 3889 27 26 1766.9300000000 1767.8100000000 0.8800000000 272 1707 0.2222222222 3 18 1767.4400000000 578.3539698257 26 100 319.6538461538 False False 395 415 70 95 104 141 378 285 761 153 401 421 490 289 1003 891 605 154 260 102 97 85 124 116 282 194 3890 1771.1800000000 100 3890 52 40 1770.1700000000 1773.8200000000 3.6500000000 273 7855 1.0000000000 1 1 1771.1800000000 102.1000000000 40 100 102.1000000000 False False 93 72 59 161 66 58 79 143 99 88 86 95 70 62 81 77 62 153 73 139 134 131 87 72 106 76 116 118 76 105 84 76 63 328 128 60 124 139 78 167 3891 1777.2400000000 100 3891 76 63 1774.7000000000 1778.3200000000 3.6200000000 276 1614 0.5483870967 30 31 1775.0500000000 1294.0455860881 63 100 241.8412698412 False False 83 107 68 172 115 58 2190 78 200 72 150 131 62 206 83 64 75 83 182 1274 144 124 1068 158 54 113 62 70 78 169 100 147 245 77 57 121 67 154 217 223 102 68 94 114 122 101 159 167 78 82 132 77 70 1525 54 231 2140 174 184 72 283 149 157 3892 1785.4800000000 100 3892 66 51 1783.0500000000 1786.4500000000 3.4000000000 278 7853 1.0000000000 1 1 1785.4800000000 102.7058823529 51 100 102.7058823529 False False 100 109 70 137 95 165 107 60 220 76 109 150 91 56 62 62 92 82 96 72 99 124 75 143 191 64 73 179 149 76 62 135 62 68 66 67 74 162 75 93 95 110 68 78 150 127 123 66 161 82 130 3893 1791.2500000000 100 3893 44 31 1789.7100000000 1793.8800000000 4.1700000000 280 2269 31.0000000000 1 1 1791.2500000000 691.1612903225 31 100 691.1612903225 False False 65 61 96 53 86 5155 82 65 64 60 78 3310 57 3119 55 71 99 109 63 62 70 71 80 57 84 61 3195 4778 74 66 80 3894 1799.9000000000 100 3894 94 94 1799.6100000000 1800.1100000000 0.5000000000 283 5781 1.0000000000 18 28 1800.0000000000 334.1082046701 94 100 1494.7234042553 False False 1332 1331 1013 995 897 1941 2161 1832 2149 2587 1559 1959 1329 2102 1171 1937 1967 1388 2567 1915 1625 1014 1594 1611 1713 1237 2001 2112 1033 924 1465 1616 1012 1306 773 1158 1236 1068 1427 988 2223 1792 1149 1227 1462 2232 1355 1209 1440 1249 1191 935 1134 1844 2003 2209 1538 1251 1146 999 896 1548 1298 1596 972 1567 1374 895 1315 1904 2288 1358 1141 1287 1131 1145 1236 1613 982 1246 2206 1393 1839 3555 1790 1212 1308 1557 1039 1211 924 2459 1397 1189 3895 1804.7600000000 100 3895 88 88 1803.6600000000 1806.4100000000 2.7500000000 284 2145 39.0000000000 1 1 1804.7600000000 3149.7272727272 88 100 3149.7272727272 False False 5782 6155 2228 7044 1102 4631 430 2135 3538 898 1148 5183 634 3021 757 3429 7582 6112 967 7485 6458 2878 2806 1224 2432 1036 1296 5039 656 2267 596 4838 2901 2653 7348 3101 4193 1745 5101 2768 6254 1383 1615 2807 2094 1061 2713 2091 953 5394 2654 766 981 6950 1751 2809 6310 6671 5921 2609 1108 2119 5885 438 993 8383 851 4416 6038 4272 3259 2237 1545 5194 410 6398 751 1086 7101 199 6233 768 4779 1002 1675 650 797 3205 3896 1814.1000000000 100 3896 163 88 1811.9800000000 1820.9900000000 9.0100000000 287 1871 21.0000000000 2 2 1813.8600000000 100.0000000000 88 100 1935.2386363636 False False 1532 1111 1061 3026 3567 1891 3172 2081 2109 1637 2015 2953 2146 1708 3301 220 2573 3144 2315 2687 3098 1339 2150 2166 2073 1735 2144 2361 2894 771 877 1328 2303 146 3194 3057 1005 2002 1090 2026 1325 1843 760 2020 2210 2020 1497 2205 3178 3116 2438 2173 2107 1400 2616 152 3480 2987 2187 197 497 656 1411 3757 3252 2566 3157 1225 1129 1589 1020 1178 71 1323 498 1683 3435 1412 1779 3105 2590 2009 1582 2381 797 2063 2079 138 3897 1825.1000000000 100 3897 82 72 1824.0400000000 1826.6400000000 2.6000000000 291 6452 2.0000000000 1 1 1825.1000000000 136.5694444444 72 100 136.5694444444 False False 244 115 58 168 125 118 106 61 162 74 243 224 136 55 226 79 67 130 101 220 120 67 75 56 140 167 148 124 244 102 140 177 115 638 83 61 107 65 93 70 166 212 619 153 186 97 66 76 152 71 78 246 93 157 118 124 92 160 71 55 79 67 96 121 65 103 99 70 73 199 227 138 3898 1830.2800000000 100 3898 5 5 1829.7700000000 1830.7200000000 0.9500000000 292 7852 1.0000000000 1 1 1830.2800000000 236.8000000000 5 80 236.8000000000 False False 308 196 191 52 437 3899 1835.6900000000 100 3899 7 7 1835.2600000000 1835.8200000000 0.5600000000 294 1829 0.7282608695 12 92 1835.6200000000 538.0229347482 7 100 2556.7142857142 False False 6421 2964 2545 82 1016 4805 64 3900 1840.3200000000 100 3900 88 88 1839.7300000000 1841.1900000000 1.4600000000 296 2590 0.6976744186 16 43 1840.8200000000 2217.2389626654 88 100 1112.7045454545 False False 463 638 784 936 575 840 1560 1343 930 11266 414 1403 1235 658 362 455 845 991 1142 994 1001 410 873 861 1472 3538 1509 919 799 420 3304 460 1265 509 1370 2149 408 573 631 3332 466 1615 247 798 941 545 185 1177 693 544 1990 1433 860 842 466 607 875 1193 2370 525 200 273 489 898 969 1349 290 735 368 622 272 129 239 461 1128 706 795 7171 921 469 1346 1740 556 186 203 2218 751 425 3901 1848.1300000000 100 3901 5 5 1847.7700000000 1848.5500000000 0.7800000000 301 2500 0.7187500000 2 32 1848.2400000000 6480.5173990953 5 100 10754.4000000000 False False 19995 5851 6649 4195 17082 3902 1850.8700000000 100 3902 91 87 1850.1800000000 1851.8600000000 1.6800000000 301 2495 0.4640000000 20 125 1851.0500000000 16209.3940292139 87 100 3085.0919540229 False False 4615 946 427 398 528 1535 453 1732 593 695 164 5245 760 776 476 90 153 14643 8356 168 704 2115 1126 7282 1824 4914 167 227 953 270 298 22654 410 161 20479 3426 1108 562 22560 464 16035 327 18532 1584 752 565 1687 428 170 4299 16296 9177 717 1030 645 228 172 750 558 466 262 718 473 705 12486 360 999 509 713 614 392 286 1074 1861 5521 415 348 1019 191 138 11014 4091 444 400 13365 753 377 3903 1856.4400000000 100 3903 41 37 1855.4600000000 1857.0200000000 1.5600000000 303 7851 1.0000000000 1 1 1856.4400000000 88.7567567567 37 100 88.7567567567 False False 75 83 79 105 71 161 60 71 67 63 102 58 67 63 149 76 63 80 180 73 139 84 85 73 104 159 67 69 115 82 73 52 73 76 61 90 136 3904 1860.3700000000 100 3904 89 87 1859.9800000000 1861.1400000000 1.1600000000 304 2417 13.2000000000 1 5 1860.7300000000 8068.1399314947 87 100 2377.8965517241 False False 3165 534 233 292 284 941 254 1092 260 3656 657 151 3874 529 459 223 86 11518 5756 104 438 1722 780 5602 2874 3661 77 105 619 1825 147 17326 205 101 15046 2440 836 282 16596 208 11652 200 14254 1342 651 365 1089 237 84 3077 11536 7681 402 730 419 140 122 405 317 220 141 417 239 414 9413 237 601 236 422 376 256 120 644 2252 3865 251 4326 629 84 101 8241 2798 406 246 9631 451 199 3905 1863.8200000000 100 3905 44 42 1863.3500000000 1864.3800000000 1.0300000000 305 7828 1.0000000000 1 1 1863.8200000000 145.6190476190 42 100 145.6190476190 False False 111 112 194 106 62 135 194 462 108 60 64 69 61 177 93 113 117 284 76 94 95 117 141 249 219 131 107 399 104 93 177 131 244 127 72 168 123 129 101 61 117 319 3906 1867.7700000000 100 3906 81 58 1865.7600000000 1871.3700000000 5.6100000000 305 2376 88.0000000000 1 1 1867.7700000000 245.5517241379 58 100 245.5517241379 False False 73 127 84 86 174 249 108 1423 199 115 125 55 55 159 74 87 240 220 153 1278 669 78 703 66 80 77 240 52 138 72 260 118 88 349 293 120 323 104 215 103 123 177 329 71 94 138 120 68 1114 166 1579 162 77 135 139 199 256 63 3907 1874.0000000000 100 3907 5 5 1873.6800000000 1874.0400000000 0.3600000000 308 3280 21.0000000000 1 1 1874.0000000000 2767.6000000000 5 100 2767.6000000000 False False 3748 3166 2032 953 3939 3908 1876.7200000000 100 3908 92 88 1874.9500000000 1877.6000000000 2.6500000000 308 3282 18.0000000000 1 1 1876.7200000000 2521.5795454545 88 100 2521.5795454545 False False 2268 688 462 285 510 1187 989 1909 711 6082 1971 217 3489 374 485 437 81 163 9116 5628 192 404 2045 1914 4331 3487 3831 156 473 597 2493 591 18002 750 212 15294 2024 858 260 16577 274 12736 152 10029 3850 2333 289 1687 315 132 3609 9915 4093 365 966 782 182 181 701 682 418 113 265 1051 554 10729 194 873 414 443 545 196 249 1295 4883 3968 905 6081 923 455 133 7798 2727 1435 253 8736 601 846 3909 1883.4700000000 100 3909 82 82 1882.1300000000 1884.0000000000 1.8700000000 311 3062 1.0000000000 1 3 1883.4200000000 115.8601379221 82 100 453.1097560975 False False 833 537 77 191 403 350 395 406 548 461 184 311 1033 200 1039 925 200 76 264 350 662 829 383 188 182 295 287 200 571 295 280 392 578 390 336 584 681 280 140 1868 516 155 206 293 228 75 340 960 1892 446 309 721 152 85 612 321 224 860 306 298 1115 254 458 678 421 287 208 456 563 335 466 293 528 319 240 580 360 157 68 874 398 894 3910 1886.9500000000 100 3910 20 18 1885.7700000000 1888.5400000000 2.7700000000 311 7829 1.0000000000 1 1 1886.9500000000 103.6111111111 18 83 103.6111111111 False False 53 73 64 94 172 122 102 135 50 171 70 74 150 96 85 159 119 76 3911 1893.6100000000 100 3911 55 55 1893.1100000000 1894.1600000000 1.0500000000 313 3304 3.5000000000 2 2 1893.6100000000 100.0000000000 55 100 252.3818181818 False False 955 284 86 100 327 121 90 119 387 393 293 91 80 181 395 87 190 104 480 89 198 467 221 304 143 264 1846 111 96 94 93 421 1501 82 152 190 199 62 169 339 148 61 68 124 119 95 193 71 199 245 172 65 256 102 159 3912 1897.2900000000 100 3912 14 14 1896.8300000000 1897.5400000000 0.7100000000 314 3349 1.0000000000 1 2 1897.2900000000 454.8826364160 14 83 1093.7857142857 False False 394 821 630 203 2290 1924 2068 1606 1407 1082 1143 363 747 635 3913 1899.8900000000 100 3913 94 94 1899.5300000000 1900.1200000000 0.5900000000 314 5489 7.0000000000 1 1 1899.8900000000 2072.9148936170 94 100 2072.9148936170 False False 2197 2234 1384 1928 1467 3112 3248 2937 3348 2755 2237 3251 1457 3332 1582 2732 3364 2381 2374 2578 2771 1593 2572 2517 2380 1579 2296 2271 1701 1246 2508 1534 1606 1500 912 2123 1451 1709 2343 1470 1733 3061 990 1832 2225 2865 1730 1413 2182 2048 1853 1002 1913 2312 1774 3034 2501 1855 1657 1131 1757 2593 2146 2358 1613 2438 2315 1060 1509 3027 2559 2147 1425 2111 1757 1890 2042 2424 1314 1707 2496 1366 2616 2707 2972 1647 2561 1291 1185 1664 1356 1857 2236 1617 3914 1905.6500000000 100 3914 35 32 1904.6500000000 1906.3900000000 1.7400000000 315 7826 1.0000000000 1 1 1905.6500000000 94.1562500000 32 67 94.1562500000 False False 259 98 67 69 70 89 102 135 77 80 84 71 65 168 75 130 98 72 69 65 50 155 84 121 75 96 86 92 112 62 69 68 3915 1909.5000000000 100 3915 55 51 1908.7500000000 1912.0000000000 3.2500000000 315 3384 0.4444444444 2 36 1909.2200000000 3072.2078044386 51 100 890.2549019607 False False 111 2314 133 7267 234 183 91 773 353 104 71 219 10217 484 931 3920 208 331 58 162 58 74 360 180 235 495 419 66 57 433 479 445 80 626 538 62 1517 167 77 81 284 2469 172 946 4553 89 749 314 296 390 528 3916 1917.5400000000 100 3916 15 15 1916.7300000000 1918.4400000000 1.7100000000 316 2697 0.2857142857 2 14 1917.5500000000 279.3340618958 15 100 563.4000000000 False False 313 108 787 423 1959 1071 95 499 420 732 321 600 968 66 89 3917 1920.9900000000 100 3917 63 60 1920.3400000000 1922.0100000000 1.6700000000 316 2766 8.0000000000 1 1 1920.9900000000 187.3166666666 60 100 187.3166666666 False False 459 74 275 249 104 57 187 95 133 208 267 175 117 100 270 129 63 91 170 307 91 243 259 223 65 280 118 193 1167 138 81 57 78 113 58 57 171 366 1353 82 135 97 118 177 150 87 272 156 69 92 93 82 70 100 233 102 72 226 118 67 3918 1927.8200000000 100 3918 34 33 1926.7400000000 1928.4700000000 1.7300000000 322 2804 5.0000000000 1 1 1927.8200000000 162.8484848484 33 100 162.8484848484 False False 375 123 70 67 112 82 202 177 242 141 66 67 188 92 216 136 153 132 782 62 72 52 56 192 853 68 53 109 68 97 65 73 131 3919 1932.7200000000 100 3919 89 85 1931.9100000000 1934.0900000000 2.1800000000 323 7827 1.0000000000 1 1 1932.7200000000 383.0000000000 85 100 383.0000000000 False False 439 260 295 115 197 774 286 451 308 728 210 125 469 297 453 280 353 168 590 475 390 119 462 421 509 2184 636 250 144 228 578 131 478 88 725 594 262 447 294 868 376 477 71 613 425 304 118 428 277 695 812 1006 358 576 172 136 363 351 217 89 75 448 255 286 624 386 286 227 308 74 94 161 227 362 133 162 306 111 466 729 290 189 888 388 135 3920 1937.2400000000 100 3920 16 15 1936.6600000000 1938.0000000000 1.3400000000 326 7835 1.0000000000 1 1 1937.2400000000 106.3333333333 15 83 106.3333333333 False False 154 131 138 106 118 190 61 61 57 78 90 67 76 170 98 3921 1940.3300000000 100 3921 87 82 1938.9700000000 1940.9900000000 2.0200000000 326 7834 1.0000000000 1 1 1940.3300000000 573.1097560975 82 100 573.1097560975 False False 226 172 126 650 356 315 475 778 214 545 690 723 810 227 484 139 774 1481 353 247 241 751 816 1608 605 1737 135 234 130 134 171 1534 317 1355 125 688 165 2505 91 1198 123 1681 1415 914 242 896 440 565 1861 1053 1722 163 707 381 179 1032 84 102 142 273 547 328 336 156 171 370 152 115 331 82 239 432 452 419 161 204 887 196 938 152 1363 664 3922 1944.3900000000 100 3922 5 5 1944.1900000000 1944.5700000000 0.3800000000 327 6882 1.0000000000 1 2 1944.4500000000 100.0000000000 5 100 332.8000000000 False False 523 406 194 131 410 3923 1946.8600000000 100 3923 12 9 1946.0800000000 1947.1600000000 1.0800000000 327 3004 0.2692307692 24 26 1946.5800000000 130.3014646209 9 83 93.7777777777 False False 75 90 156 90 110 61 115 71 76 3924 1950.2400000000 100 3924 61 55 1949.7100000000 1952.1100000000 2.4000000000 328 2995 1.0000000000 1 2 1950.2000000000 100.0000000000 55 100 153.8727272727 False False 249 72 513 133 114 62 102 126 129 263 160 83 111 88 130 115 131 104 81 81 114 397 203 75 327 123 219 140 105 258 72 153 92 133 204 403 183 214 90 96 139 136 212 92 150 127 67 134 76 307 163 73 148 103 88 3925 1959.8600000000 100 3925 54 52 1958.7700000000 1960.5400000000 1.7700000000 332 5911 0.4000000000 13 15 1959.5000000000 281.5211596119 52 100 154.7115384615 False False 84 130 177 109 1565 138 62 93 120 126 57 66 100 55 79 621 65 87 521 95 65 133 121 73 79 72 199 131 84 108 151 72 89 99 58 70 104 70 69 100 102 103 78 82 89 182 604 84 109 134 76 105 3926 1967.0000000000 100 3926 26 17 1965.7000000000 1968.1800000000 2.4800000000 334 7841 1.0000000000 1 1 1967.0000000000 92.0588235294 17 83 92.0588235294 False False 77 143 73 57 87 112 104 119 52 84 101 198 67 70 59 97 65 3927 1972.9500000000 100 3927 21 17 1972.5900000000 1974.2800000000 1.6900000000 335 7837 0.3333333333 5 9 1972.9300000000 204.6328530696 17 100 145.4117647058 False False 66 73 166 65 137 93 232 78 71 117 72 370 130 319 231 151 101 3928 1984.1200000000 100 3928 5 5 1983.9200000000 1984.4000000000 0.4800000000 338 3740 0.9551282051 120 156 1984.1200000000 324.7552158820 5 100 462.8000000000 False False 615 448 270 297 684 3929 1987.3400000000 100 3929 6 6 1987.1000000000 1987.8900000000 0.7900000000 338 3823 2.0000000000 1 1 1987.3400000000 70.3333333333 6 50 70.3333333333 False False 50 84 66 95 68 59 3930 1997.3200000000 100 3930 90 80 1996.3900000000 1998.9000000000 2.5100000000 341 3894 12.0000000000 1 1 1997.3200000000 216.8875000000 80 100 216.8875000000 False False 106 206 411 222 186 106 285 309 357 236 741 258 99 170 179 555 181 157 329 113 274 280 239 249 275 251 107 87 239 211 194 77 193 208 120 113 450 85 199 61 125 361 188 92 288 206 384 363 170 171 95 172 343 347 523 85 76 252 220 212 63 237 90 58 168 98 196 343 167 110 316 340 108 220 201 89 91 92 350 223 3931 2007.6000000000 100 3931 5 5 2007.1800000000 2008.8200000000 1.6400000000 345 7830 1.0000000000 1 1 2007.6000000000 98.2000000000 5 60 98.2000000000 False False 122 162 55 57 95 3932 2013.6200000000 100 3932 33 28 2011.4300000000 2015.6300000000 4.2000000000 347 5471 0.2857142857 3 7 2013.9000000000 217.2043965134 28 100 138.4642857142 False False 59 166 93 574 63 93 74 132 74 136 130 87 96 170 112 88 121 63 173 67 79 84 102 62 170 621 88 100 3933 2021.9100000000 100 3933 11 10 2021.0700000000 2023.6000000000 2.5300000000 350 7833 1.0000000000 1 1 2021.9100000000 76.4000000000 10 60 76.4000000000 False False 69 128 58 86 57 61 89 94 64 58 3934 2029.2900000000 100 3934 5 5 2028.6600000000 2030.4100000000 1.7500000000 352 7832 1.0000000000 1 1 2029.2900000000 162.0000000000 5 80 162.0000000000 False False 350 84 212 104 60 3935 2045.6800000000 100 3935 22 21 2044.8300000000 2046.5600000000 1.7300000000 359 7831 1.0000000000 1 1 2045.6800000000 78.7619047619 21 80 78.7619047619 False False 105 89 98 90 85 54 90 54 94 94 59 64 68 60 79 59 74 88 125 64 61 3936 2078.9500000000 100 3936 89 88 2078.0800000000 2080.4400000000 2.3600000000 374 3516 5.5000000000 1 2 2078.9200000000 170.3535840092 88 100 1902.9772727272 False False 562 513 5648 705 8425 12150 659 1008 11881 1937 778 935 616 420 9815 240 649 759 1116 749 685 346 918 719 1086 1744 999 430 251 3954 1859 632 1126 93 706 1163 394 787 370 1785 567 824 202 1003 1289 562 423 678 12345 560 1350 952 1152 620 622 184 541 642 812 186 5589 441 498 276 11933 736 10620 8937 429 567 526 289 92 691 665 569 787 1936 974 237 556 871 365 601 184 1233 11629 105 3937 2084.3200000000 100 3937 15 10 2083.6600000000 2085.7800000000 2.1200000000 375 7816 1.0000000000 1 1 2084.3200000000 155.1000000000 10 80 155.1000000000 False False 92 156 74 80 67 167 74 59 704 78 3938 2091.7500000000 100 3938 85 80 2091.0100000000 2093.2400000000 2.2300000000 378 3623 12.0000000000 1 1 2091.7500000000 735.4250000000 80 100 735.4250000000 False False 170 171 146 107 168 212 222 252 237 14385 147 146 347 154 150 64 128 134 304 335 156 103 110 196 328 7723 429 117 110 60 5613 73 409 61 150 370 148 77 135 544 126 367 258 231 66 232 148 69 455 463 548 144 140 72 103 158 278 76 93 128 230 224 328 230 167 104 58 115 1029 214 185 14988 157 100 126 359 172 756 183 63 3939 2114.4600000000 100 3939 7 7 2113.9800000000 2115.1600000000 1.1800000000 384 7817 1.0000000000 1 1 2114.4600000000 86.4285714285 7 100 86.4285714285 False False 53 91 116 108 110 58 69 3940 2120.8600000000 100 3940 5 5 2120.5800000000 2121.5400000000 0.9600000000 386 7818 1.0000000000 1 1 2120.8600000000 101.6000000000 5 83 101.6000000000 False False 124 102 135 69 78 3941 2123.3500000000 100 3941 31 30 2122.8900000000 2123.8500000000 0.9600000000 388 7819 1.0000000000 1 1 2123.3500000000 160.6333333333 30 100 160.6333333333 False False 190 87 203 471 246 88 68 117 115 65 118 83 210 85 93 117 57 90 58 267 493 106 108 205 79 52 235 222 103 388 3942 2134.2700000000 100 3942 90 73 2133.5200000000 2136.6000000000 3.0800000000 392 7820 1.0000000000 1 1 2134.2700000000 1055.2739726027 73 100 1055.2739726027 False False 2248 1046 217 244 171 368 84 1184 327 208 275 2902 368 250 232 205 4394 2900 183 215 1014 822 2163 1029 164 139 339 1943 293 1693 1341 575 1031 2897 1223 1684 149 1892 497 340 223 820 239 101 925 4122 5585 1057 515 215 363 328 189 167 1231 312 2970 155 245 1066 433 283 144 596 3000 535 163 4002 1462 222 119 5670 329 3943 2142.3200000000 100 3943 72 72 2141.4800000000 2144.3400000000 2.8600000000 395 4300 0.9328859060 42 149 2142.3100000000 5630.5732988259 72 100 5087.9583333333 False False 1085 7181 1253 12298 984 2391 5630 3854 2043 14554 1906 1008 2032 9646 13371 3662 1677 9996 566 3201 3740 15191 3529 7038 1124 1830 14737 12127 11919 740 1803 7267 16906 9559 12617 386 14061 3873 2100 640 5316 1601 9258 3427 3233 4108 9786 3807 9470 9859 12384 1177 836 9114 2498 1688 1754 2707 7957 1152 308 625 2623 1367 499 7871 2443 714 1852 307 4003 3064 3944 2150.8500000000 100 3944 69 68 2150.4000000000 2151.5700000000 1.1700000000 398 7811 1.0000000000 1 1 2150.8500000000 477.4117647058 68 100 477.4117647058 False False 778 401 86 168 511 111 156 129 1164 253 83 110 119 1769 1030 81 150 401 340 1082 688 83 83 875 130 761 497 252 404 1554 508 730 86 852 406 232 143 274 103 65 715 1799 2188 410 169 121 93 171 65 472 156 1071 87 450 166 110 102 204 244 975 255 64 1592 567 133 77 2241 119 3945 2159.2100000000 100 3945 7 6 2158.9100000000 2159.7200000000 0.8100000000 400 7812 1.0000000000 1 1 2159.2100000000 133.1666666666 6 50 133.1666666666 False False 58 216 136 71 250 68 3946 2171.3100000000 100 3946 6 5 2171.1900000000 2171.7100000000 0.5200000000 401 7813 1.0000000000 1 1 2171.3100000000 196.4000000000 5 60 196.4000000000 False False 113 68 261 69 471 3947 2192.9200000000 100 3947 30 28 2192.3300000000 2193.4800000000 1.1500000000 409 6318 9.0000000000 1 1 2192.9200000000 461.2857142857 28 100 461.2857142857 False False 78 1383 97 105 77 127 72 121 2308 324 3955 85 116 234 153 145 169 119 159 135 173 55 57 799 1520 105 185 60 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3948 2200.0000000000 100 3948 94 94 2199.6400000000 2200.2900000000 0.6500000000 411 5530 1.0000000000 21 47 2200.0000000000 794.6708671931 94 100 2078.0425531914 False False 2030 2110 1202 1658 1104 3306 2614 2938 3362 2608 1625 3955 1503 3059 1744 2472 3251 2181 3429 3247 2678 1507 2649 2435 2542 1518 2004 2692 1559 976 2835 1361 1412 2130 854 2060 1768 1544 1980 1497 3440 3254 1633 1824 2216 3057 1541 1086 1964 2147 1455 768 1696 2457 2532 3175 2455 1805 1527 737 1554 2454 2058 2002 1437 2490 2220 761 1420 2871 3534 2171 1058 2100 1702 1643 1939 2345 841 1784 1867 2065 2215 3454 2835 1375 2232 1885 1432 1465 1097 3664 1939 1259 3949 2224.6600000000 100 3949 7 5 2223.9000000000 2225.5700000000 1.6700000000 420 7814 1.0000000000 1 1 2224.6600000000 62.4000000000 5 33 62.4000000000 False False 77 54 62 58 61 3950 2244.9200000000 100 3950 98 80 2242.0900000000 2247.1100000000 5.0200000000 427 7815 1.0000000000 1 1 2244.9200000000 723.5500000000 80 100 723.5500000000 False False 76 141 119 459 95 195 64 256 288 16058 145 416 305 113 173 86 283 448 222 134 395 97 322 209 354 4783 428 265 80 624 119 315 343 281 96 266 153 474 129 548 73 403 239 273 171 233 125 375 419 280 265 173 129 80 389 363 549 64 76 94 262 157 160 141 168 186 103 62 118 72 168 19536 142 292 276 76 167 382 217 69 3951 2265.5800000000 100 3951 13 10 2264.2600000000 2266.3300000000 2.0700000000 432 3930 1.0000000000 4 4 2265.5700000000 100.0000000000 10 83 76.9000000000 False False 67 92 60 85 90 87 62 83 67 76 3952 2286.2700000000 100 3952 61 61 2284.5700000000 2288.5700000000 4.0000000000 438 4067 0.9178082191 71 146 2286.2100000000 688.1242180044 61 100 3167.4918032786 False False 3170 2024 2860 2912 4533 3932 4834 2422 2215 3558 5761 4573 2454 1300 3507 2816 5600 6163 1667 611 5161 3164 3939 2130 2311 2063 5705 2740 4285 851 5083 6093 4785 1431 1932 2474 6233 5270 6703 2800 1074 2438 2388 3350 526 2460 4845 2303 1454 806 1472 1260 77 4021 1525 1972 6294 2096 4155 649 5987 3953 2291.2400000000 100 3953 64 64 2289.7600000000 2293.4900000000 3.7300000000 438 4226 51.0000000000 1 1 2291.2400000000 651.6406250000 64 100 651.6406250000 False False 427 174 249 244 9195 471 343 855 204 173 271 1656 703 176 118 330 250 616 2572 827 120 393 79 484 257 440 281 207 184 1065 249 290 106 492 927 524 149 159 189 865 1525 1926 240 119 213 216 313 203 705 196 147 64 131 79 159 558 3536 182 154 1078 279 419 74 1875 3954 2301.7000000000 100 3954 58 53 2301.1100000000 2302.8400000000 1.7300000000 440 4647 0.3392857142 17 112 2301.7300000000 2304.0358477103 53 100 402.8490566037 False False 584 88 125 105 93 173 169 1065 100 82 133 2100 956 94 59 103 133 269 291 260 96 186 418 93 125 422 102 204 199 422 211 77 100 89 331 1772 2395 116 109 95 156 89 912 74 62 74 147 860 70 1478 397 171 2317 3955 2304.2400000000 100 3955 10 10 2303.8600000000 2304.9700000000 1.1100000000 441 4714 0.4285714285 3 7 2304.0900000000 350.8038408345 10 100 228.0000000000 False False 60 403 344 284 58 57 67 308 634 65 3956 2341.8200000000 100 3956 5 5 2341.3300000000 2342.3800000000 1.0500000000 457 4621 0.8333333333 40 48 2341.8200000000 177.0059466396 5 100 232.8000000000 False False 273 229 152 185 325 3957 2351.8500000000 100 3957 11 11 2351.1900000000 2352.1900000000 1.0000000000 462 7825 1.0000000000 1 1 2351.8500000000 75.1818181818 11 67 75.1818181818 False False 73 71 66 80 65 56 90 100 56 88 82 3958 2353.8700000000 100 3958 7 6 2353.3200000000 2354.2900000000 0.9700000000 462 5626 5.0000000000 1 1 2353.8700000000 111.6666666666 6 100 111.6666666666 False False 142 117 67 90 60 194 3959 2359.4900000000 100 3959 34 30 2358.7100000000 2359.9400000000 1.2300000000 463 4762 0.1764705882 13 34 2359.5400000000 162.8107385510 30 100 88.2333333333 False False 89 85 69 66 61 75 117 72 88 115 95 94 84 133 60 88 86 112 91 109 92 155 71 69 74 72 66 60 86 113 3960 2412.8200000000 100 3960 6 5 2412.0300000000 2413.5500000000 1.5200000000 481 7821 1.0000000000 1 1 2412.8200000000 74.0000000000 5 33 74.0000000000 False False 59 100 76 68 67 3961 2458.2400000000 100 3961 6 5 2457.6300000000 2459.0900000000 1.4600000000 492 5587 10.0000000000 1 1 2458.2400000000 188.0000000000 5 100 188.0000000000 False False 241 190 152 83 274 3962 2469.1600000000 100 3962 12 12 2467.3700000000 2470.4700000000 3.1000000000 496 7822 1.0000000000 1 1 2469.1600000000 109.3333333333 12 100 109.3333333333 False False 299 56 62 259 60 65 83 55 173 74 67 59 3963 2571.9000000000 100 3963 45 40 2570.9700000000 2572.5800000000 1.6100000000 524 4975 1.6666666666 3 3 2571.9000000000 100.0000000000 40 100 94.6750000000 False False 79 117 77 206 164 155 65 72 113 51 75 87 83 151 110 103 80 53 64 90 52 109 75 122 80 62 63 97 118 68 145 56 94 73 82 54 160 64 71 147 3964 2604.4100000000 100 3964 53 41 2603.3300000000 2606.2900000000 2.9600000000 530 7823 1.0000000000 1 1 2604.4100000000 93.8780487804 41 80 93.8780487804 False False 96 149 90 81 77 121 154 94 71 78 73 138 56 131 67 74 57 103 101 50 147 143 76 147 137 70 105 130 66 66 68 62 75 69 72 94 127 86 55 70 123 3965 2621.5500000000 100 3965 102 88 2619.2500000000 2625.2100000000 5.9600000000 531 5074 45.0000000000 1 2 2621.5400000000 120.9336768780 88 100 1943.3863636363 False False 1828 1734 1005 1958 1902 2728 2974 2567 2413 354 2798 2362 2591 2080 2720 1157 1276 2651 3243 2560 2014 1058 3086 3020 3101 239 2595 1148 1858 1423 163 833 3085 538 1967 2835 1217 2571 1109 2151 2011 3013 696 3160 1953 3203 1208 2679 2217 1998 2424 3065 3127 1798 2323 734 3245 1648 2156 891 859 948 1417 2578 3135 2714 2744 2093 1153 1517 1163 923 330 1442 259 2083 3016 548 2410 2030 1672 2783 1091 2682 560 3026 2677 704 3966 2663.3200000000 100 3966 27 22 2661.7300000000 2664.6900000000 2.9600000000 545 7824 1.0000000000 1 1 2663.3200000000 103.9545454545 22 50 103.9545454545 False False 75 156 66 129 105 67 67 100 51 94 92 103 142 138 182 88 136 65 55 94 137 145 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 3967 2716.4500000000 100 3967 5 5 2716.2100000000 2716.8200000000 0.6100000000 561 4902 0.8550724637 23 138 2716.5000000000 1259.8384831778 5 100 1268.6000000000 False False 1198 809 1004 616 2716 3968 2742.3400000000 100 3968 6 5 2742.0100000000 2742.9000000000 0.8900000000 567 4869 4.1250000000 2 8 2742.4400000000 215.1142753182 5 100 312.0000000000 False False 254 211 254 160 681 3969 2789.4400000000 100 3969 60 53 2787.3800000000 2791.6900000000 4.3100000000 576 5259 2.0000000000 1 1 2789.4400000000 140.2264150943 53 83 140.2264150943 False False 187 64 238 147 117 96 275 241 125 132 133 131 117 170 91 150 210 59 110 58 78 188 129 94 282 219 135 81 248 75 63 214 226 99 119 214 92 81 108 73 96 169 99 98 96 62 108 264 263 137 99 215 57 3970 2800.0000000000 100 3970 94 94 2799.5200000000 2800.3400000000 0.8200000000 578 5699 0.9534883720 23 43 2800.0000000000 359.8784167309 94 100 882.3297872340 False False 1022 741 470 618 262 1553 1402 1257 1301 1357 425 1756 538 1321 848 1177 1162 843 1371 1475 1216 725 1185 1029 820 914 735 1227 391 369 1438 587 543 664 360 926 598 471 781 644 1704 1437 736 854 937 1481 648 548 766 663 610 365 833 1245 1070 1622 930 685 813 489 723 1072 721 873 405 978 819 398 769 1114 1422 936 515 884 602 685 825 807 332 597 707 904 926 1504 1500 791 893 746 493 533 453 1548 891 615 3971 2832.9800000000 100 3971 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 32 162 2833.0900000000 2075.6879718723 5 100 3212.6000000000 False False 3204 1649 2417 1603 7190 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 3972 2866.2900000000 100 3972 5 5 2865.8400000000 2866.3600000000 0.5200000000 593 5203 0.7200000000 28 75 2866.2700000000 537.1046393852 5 100 636.2000000000 False False 593 348 469 367 1404 3973 3200.0000000000 100 3973 97 93 3199.3100000000 3201.0300000000 1.7200000000 663 5641 0.7878787878 24 33 3200.0000000000 186.7709784790 93 100 426.3655913978 False False 659 215 175 195 1110 578 397 449 892 73 1044 375 413 542 543 378 362 455 849 686 443 811 621 224 639 164 697 82 86 964 284 300 172 225 590 160 131 266 339 1097 981 239 439 332 1053 432 233 282 214 261 264 412 741 579 1124 313 239 485 296 441 620 168 362 71 347 311 202 368 286 549 485 196 353 297 271 336 253 129 182 129 551 281 734 977 461 322 232 137 83 183 987 558 186 3974 3345.7400000000 100 3974 5 5 3344.5900000000 3345.9700000000 1.3800000000 697 5139 2.2500000000 3 4 3345.6600000000 100.0000000000 5 40 89.4000000000 False False 108 56 65 66 152 3975 3600.0000000000 100 3975 96 85 3598.8400000000 3602.0600000000 3.2200000000 769 5680 17.0000000000 1 1 3600.0000000000 320.0705882352 85 100 320.0705882352 False False 620 99 125 103 1332 330 183 176 1194 581 291 119 504 274 145 150 157 474 497 335 547 556 119 790 523 564 188 258 76 127 378 63 64 90 265 1041 687 172 212 141 1266 312 123 130 79 152 209 276 430 385 1165 175 120 250 267 291 752 66 186 154 159 165 261 235 254 248 99 179 171 164 117 117 56 99 450 133 509 717 258 133 97 110 620 433 84 3976 988.5700000000 101 3976 135 82 981.7600000000 989.6400000000 7.8800000000 1 7801 1.0000000000 1 1 988.5700000000 253.2195121951 82 100 253.2195121951 False False 439 449 93 458 374 141 106 601 129 373 65 591 366 304 181 152 109 400 640 132 396 148 81 172 630 107 71 264 79 86 87 90 95 408 64 133 150 91 276 61 464 244 405 115 376 76 80 580 540 486 92 77 90 90 143 138 196 82 353 101 118 475 728 171 470 73 77 401 126 72 65 141 203 117 103 62 583 407 417 295 789 551 3977 992.9500000000 101 3977 31 24 990.5000000000 995.3300000000 4.8300000000 4 7800 1.0000000000 1 1 992.9500000000 85.2500000000 24 80 85.2500000000 False False 78 64 53 62 160 75 54 70 78 66 75 101 70 121 65 66 91 79 106 60 76 138 62 176 3978 998.7600000000 101 3978 94 94 998.3200000000 999.2100000000 0.8900000000 6 6782 1.0000000000 2 11 998.7600000000 1988.7710101903 94 100 10458.5319148936 False False 10948 9806 9685 11876 11298 11575 10883 12866 12365 8008 10750 14582 9661 12602 10017 9920 12774 11213 14867 12009 11311 10181 10809 11556 12348 10080 5801 11718 9007 10036 11599 6206 9349 9479 9400 9453 11265 9122 10356 8012 13420 12514 8746 9738 12381 11742 9924 10286 9085 9993 8748 9528 11618 11403 12888 13229 10241 9669 8909 8207 11133 12154 10887 10621 7414 10811 10788 9950 9703 11531 14137 10799 9141 10391 9311 9490 9842 9735 9141 8128 7115 9656 11823 6694 11053 9524 11363 10671 9242 13069 9188 13384 10292 7859 3979 1005.7200000000 101 3979 60 52 1004.9700000000 1006.1700000000 1.2000000000 7 7799 1.0000000000 1 1 1005.7200000000 79.8846153846 52 83 79.8846153846 False False 62 68 79 94 57 92 62 99 82 72 100 74 106 54 82 86 105 81 70 90 60 138 104 72 63 86 103 62 74 71 92 57 68 57 70 69 56 91 104 104 70 63 78 61 77 82 94 134 89 66 70 54 3980 1014.5300000000 101 3980 15 14 1013.8800000000 1014.9200000000 1.0400000000 10 7798 1.0000000000 1 1 1014.5300000000 62.5000000000 14 50 62.5000000000 False False 59 77 60 61 62 52 54 61 68 55 65 63 59 79 3981 1017.5200000000 101 3981 74 71 1016.8200000000 1018.1000000000 1.2800000000 10 7797 1.0000000000 1 1 1017.5200000000 266.1830985915 71 100 266.1830985915 False False 293 167 127 538 212 99 1098 333 410 231 131 166 157 137 343 559 81 130 225 151 368 164 742 303 208 81 1000 177 204 114 61 378 95 210 142 373 195 212 68 188 130 276 316 294 321 55 59 102 307 131 326 65 91 74 151 239 346 85 142 193 692 73 411 1714 286 75 265 66 138 426 179 3982 1020.9400000000 101 3982 50 36 1020.1800000000 1022.3100000000 2.1300000000 10 7796 1.0000000000 1 1 1020.9400000000 83.1111111111 36 83 83.1111111111 False False 66 95 55 93 75 97 70 66 77 82 64 71 95 68 72 118 81 92 105 105 84 85 55 69 83 112 76 100 93 74 80 72 77 108 102 75 3983 1030.9400000000 101 3983 96 82 1029.3800000000 1031.9200000000 2.5400000000 15 7794 0.4000000000 3 5 1030.8800000000 216.4115263582 82 100 114.0365853658 False False 110 82 132 88 111 80 123 117 133 80 114 194 91 115 117 102 96 185 117 156 116 100 104 65 85 99 94 92 123 156 125 76 125 113 70 118 113 139 79 140 120 123 120 82 66 157 127 99 96 109 65 119 112 125 152 131 86 130 88 133 86 106 75 109 106 92 132 166 91 144 86 120 285 126 144 168 99 98 66 132 97 108 3984 1047.5400000000 101 3984 133 90 1043.1100000000 1050.9900000000 7.8800000000 20 7804 1.0000000000 1 1 1047.5400000000 227.2111111111 90 100 227.2111111111 False False 138 170 251 246 209 314 252 232 229 486 186 303 182 207 174 219 290 186 225 294 280 220 193 306 201 1017 181 128 190 174 955 171 172 51 194 165 81 191 204 260 278 169 171 252 78 214 181 202 140 89 168 153 274 231 171 183 71 224 266 122 171 158 197 275 97 162 163 272 118 288 176 207 203 217 245 122 207 166 246 924 311 185 83 181 373 191 171 247 202 127 3985 1055.2600000000 101 3985 22 19 1053.3700000000 1055.6200000000 2.2500000000 20 7805 1.0000000000 1 1 1055.2600000000 79.1578947368 19 83 79.1578947368 False False 71 80 63 74 95 59 163 80 71 94 69 80 74 66 110 62 86 55 52 3986 1058.4000000000 101 3986 94 61 1056.4800000000 1062.3500000000 5.8700000000 20 7802 1.0000000000 1 1 1058.4000000000 2665.3278688524 61 100 2665.3278688524 False False 56 94 110 111 123 121 29110 136 102 125 123 112 128 76 98 76 118 127 29519 87 181 69 31592 76 55 81 135 73 66 124 110 248 118 100 63 92 105 142 108 97 62 69 77 66 233 53 80 80 103 76 167 96 21798 109 137 44470 145 118 104 167 188 3987 1066.0800000000 101 3987 18 16 1064.8800000000 1067.1400000000 2.2600000000 21 7803 1.0000000000 1 1 1066.0800000000 72.3750000000 16 67 72.3750000000 False False 56 63 73 69 64 73 95 67 100 65 67 61 61 71 73 100 3988 1075.2900000000 101 3988 53 46 1073.6300000000 1078.0100000000 4.3800000000 24 7175 0.5000000000 1 4 1075.2400000000 166.9748853690 46 83 144.5869565217 False False 172 142 57 321 63 233 81 62 79 383 77 140 52 152 192 167 119 121 74 160 164 299 95 206 102 110 190 172 75 222 90 209 53 177 92 147 152 223 84 291 56 86 102 73 144 190 3989 1084.7100000000 101 3989 90 89 1083.9000000000 1085.1600000000 1.2600000000 27 7173 1.5000000000 2 2 1084.6800000000 100.0000000000 89 100 296.6629213483 False False 273 317 263 350 316 317 265 453 297 271 456 365 203 334 185 184 468 444 372 257 136 418 339 395 131 366 266 304 195 185 367 239 284 249 212 316 301 411 309 222 130 372 433 277 144 187 342 348 236 427 467 377 503 359 267 271 96 386 248 386 237 236 150 358 102 395 414 320 359 135 361 243 291 150 168 202 268 314 426 248 289 279 418 242 281 134 437 356 299 3990 1089.4800000000 101 3990 133 94 1086.3900000000 1092.5600000000 6.1700000000 27 54 0.4000000000 3 15 1091.5900000000 1593.3165215393 94 100 709.4148936170 False False 567 539 477 509 559 1132 905 1185 1043 3286 484 1025 525 573 291 890 610 721 1096 1105 845 285 800 1012 692 227 1642 870 541 301 472 1964 455 550 472 497 684 412 704 663 896 907 571 243 484 806 379 153 426 616 363 242 467 667 909 989 608 442 480 96 577 810 588 466 354 406 898 124 444 947 1051 422 95 601 538 557 357 549 428 647 1707 780 944 4106 1011 400 698 568 478 472 201 1043 578 486 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 3991 1103.6700000000 101 3991 93 93 1103.0200000000 1104.0400000000 1.0200000000 30 82 1.0000000000 22 28 1103.6900000000 191.6427503862 93 100 592.7849462365 False False 503 542 326 332 291 837 421 375 755 746 454 458 244 756 444 1042 834 435 380 683 751 612 470 613 286 969 519 303 414 390 862 739 945 264 632 245 113 585 568 497 150 958 173 819 385 603 525 718 1185 361 287 793 464 153 334 439 558 537 601 953 312 702 775 828 1123 833 863 351 343 516 520 765 538 915 466 925 1425 1039 988 609 507 537 1063 884 333 555 156 443 675 790 205 339 1175 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 3992 1111.5600000000 101 3992 7 7 1110.8900000000 1112.7800000000 1.8900000000 32 92 0.5555555555 7 18 1111.4800000000 298.4501959212 7 100 257.2857142857 False False 522 60 201 244 211 498 65 3993 1115.2100000000 101 3993 34 26 1114.0900000000 1117.0000000000 2.9100000000 33 7810 1.0000000000 1 1 1115.2100000000 104.0769230769 26 100 104.0769230769 False False 83 126 60 132 66 101 152 89 70 101 108 88 186 60 92 75 85 177 226 100 95 87 108 106 66 67 3994 1123.0000000000 101 3994 40 30 1119.4200000000 1125.1300000000 5.7100000000 34 6819 3.0000000000 1 1 1123.0000000000 124.4000000000 30 100 124.4000000000 False False 59 168 115 233 79 239 66 98 71 67 66 79 64 113 205 117 86 64 92 112 197 60 295 148 189 176 91 163 80 140 3995 1131.5400000000 101 3995 100 93 1130.3700000000 1133.3600000000 2.9900000000 36 6481 9.0000000000 1 1 1131.5400000000 689.2150537634 93 100 689.2150537634 False False 822 793 771 103 571 1107 464 208 237 1179 280 77 958 590 1081 499 292 101 248 316 982 739 73 155 1921 1268 75 646 1060 1489 1298 676 91 625 1156 104 680 619 558 98 432 185 1345 277 68 362 1747 976 227 1047 1221 228 109 62 138 1123 745 1316 1486 173 282 305 1189 593 863 849 1437 1622 628 119 510 1497 639 457 790 678 608 578 574 1504 755 86 388 502 2340 1017 294 387 232 1058 89 318 2632 3996 1134.7400000000 101 3996 6 6 1134.2400000000 1135.0700000000 0.8300000000 36 7808 1.0000000000 1 1 1134.7400000000 114.3333333333 6 33 114.3333333333 False False 63 133 135 120 162 73 3997 1148.4700000000 101 3997 132 93 1145.4500000000 1150.2500000000 4.8000000000 40 7809 1.0000000000 1 1 1148.4700000000 203.6989247311 93 100 203.6989247311 False False 435 155 71 99 69 650 231 158 184 921 261 289 90 152 374 176 143 106 121 370 190 315 253 132 103 608 151 292 153 74 324 151 68 80 104 305 152 134 152 86 433 437 89 267 135 546 243 156 146 70 123 84 276 155 455 170 63 129 91 365 148 172 143 92 118 175 112 119 84 194 163 134 90 65 98 244 208 100 140 99 162 304 370 450 297 190 122 89 250 56 375 156 110 3998 1161.8800000000 101 3998 99 93 1160.8800000000 1163.6500000000 2.7700000000 42 7806 1.0000000000 1 1 1161.8800000000 182.2903225806 93 100 182.2903225806 False False 170 108 180 97 112 254 107 178 249 1366 111 82 90 231 87 211 222 75 119 259 183 128 112 157 81 141 977 109 157 93 194 452 165 116 165 192 84 140 116 177 117 227 78 177 116 130 95 90 180 126 84 105 74 118 126 121 167 128 163 127 71 146 204 167 196 179 116 65 117 234 89 82 205 164 151 165 212 161 184 987 181 101 662 173 90 168 97 156 106 157 95 118 158 3999 1172.2200000000 101 3999 8 5 1171.8300000000 1172.8000000000 0.9700000000 47 7807 1.0000000000 1 1 1172.2200000000 82.8000000000 5 60 82.8000000000 False False 62 63 145 61 83 4000 1178.2700000000 101 4000 36 33 1176.9700000000 1180.1000000000 3.1300000000 49 114 0.7333333333 15 30 1178.2800000000 1535.1089730970 33 100 829.3333333333 False False 1418 148 801 1693 202 1490 516 190 275 916 1207 1282 1007 155 1833 1636 1491 1434 1070 128 1535 1202 615 461 106 1210 1752 81 79 265 691 349 130 4001 1182.8400000000 101 4001 6 6 1181.9400000000 1183.4400000000 1.5000000000 50 7782 1.0000000000 1 1 1182.8400000000 63.0000000000 6 20 63.0000000000 False False 68 67 58 63 62 60 4002 1188.8000000000 101 4002 8 6 1187.7900000000 1189.6900000000 1.9000000000 51 7783 1.0000000000 1 1 1188.8000000000 58.5000000000 6 33 58.5000000000 False False 65 57 56 56 62 55 4003 1192.3000000000 101 4003 19 16 1191.5300000000 1193.0300000000 1.5000000000 52 161 0.4166666666 6 12 1192.3400000000 336.1041739856 16 50 173.0625000000 False False 193 144 85 480 111 151 173 222 146 124 225 149 180 230 76 80 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 4004 1197.5800000000 101 4004 90 87 1196.6100000000 1198.8300000000 2.2200000000 53 139 0.7619047619 4 21 1197.5900000000 1472.1435691265 87 100 5230.2528735632 False False 7839 9679 8103 1487 831 15722 109 10032 12011 221 2751 1056 1188 8749 1864 8129 4132 939 1632 8424 5276 9899 4667 11436 2726 105 3272 3168 177 4508 163 12918 3418 4549 6377 6898 4674 10941 8704 4988 8996 1661 4812 3856 4112 3180 7238 10766 1132 1244 5193 2248 2394 10191 5958 7013 1793 6723 2189 4895 4527 5868 7986 202 827 9571 2297 9641 7046 14792 7644 4814 2942 13141 103 9339 251 15864 62 4922 1401 5227 2780 5182 1051 1157 7039 4005 1209.3200000000 101 4005 23 20 1207.9300000000 1211.2800000000 3.3500000000 56 7015 2.0000000000 1 1 1209.3200000000 116.0500000000 20 100 116.0500000000 False False 65 65 188 100 82 165 177 79 69 65 86 64 63 87 78 346 56 330 65 91 4006 1229.7900000000 101 4006 13 13 1229.1600000000 1230.7000000000 1.5400000000 64 7781 1.0000000000 1 1 1229.7900000000 219.9230769230 13 80 219.9230769230 False False 96 70 601 231 383 108 62 88 92 170 93 802 63 aa3e2af0-ab7a-4a1e-a391-199c049d7162 Butyric acid, 4-hydroxy- Acid (Hydroxy) M000428 101 DL- C4H8O3 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) 591-81-1 ChEBI:30830 C00989 9fdfbe4a-c9ed-4cb3-9bbe-e8097648209d Butanoic acid, 4-hydroxy- (2TMS) A126002 101 C10H24O3Si2 55133-95-4 True False False 1 4007 1232.2100000000 101 4007 41 41 1231.7200000000 1233.3300000000 1.6100000000 64 6848 1.0000000000 4 6 1232.1700000000 415.0060020482 41 67 655.5609756097 False False 472 409 494 140 738 1048 578 418 858 543 368 111 1086 239 1037 646 1025 792 1104 963 399 782 883 1144 817 319 1312 693 272 888 1416 881 173 899 160 951 745 272 356 330 117 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 4008 1236.7000000000 101 4008 94 94 1236.3800000000 1237.3700000000 0.9900000000 67 172 1.0000000000 4 26 1236.7100000000 5742.9285970414 94 100 24195.8404255319 False False 23949 28227 17775 18981 17148 34665 33337 31879 34469 27909 25720 31087 18211 32843 20824 33172 37832 21637 33750 29810 26183 21527 27617 25036 31649 24334 18446 27152 17087 16551 26651 19787 18979 20784 17306 23712 26377 16900 28935 17435 31978 31019 18834 22073 20801 32022 18957 24833 21731 20218 17645 16276 21306 28622 24008 31379 30047 17663 22890 16004 21218 25871 26098 28303 16028 29094 22206 15526 20178 29473 37031 23014 21411 21289 17781 19741 22390 24895 17966 19938 24427 22863 26767 36340 33623 21652 30380 20959 17044 17719 17448 30859 22232 18666 4009 1243.0700000000 101 4009 9 8 1242.4400000000 1244.9300000000 2.4900000000 68 7786 1.0000000000 1 1 1243.0700000000 109.0000000000 8 100 109.0000000000 False False 57 75 195 62 58 121 122 182 4010 1253.7200000000 101 4010 105 90 1252.9900000000 1256.1100000000 3.1200000000 71 212 17.0000000000 1 1 1253.7200000000 1547.6777777777 90 100 1547.6777777777 False False 735 324 291 2313 1930 775 1958 1806 605 142 3891 4243 1858 1155 1864 326 598 2990 3557 1127 1280 605 2175 2369 3016 310 5636 635 1222 208 431 2330 238 706 1664 398 1577 326 4107 647 2975 363 2455 6353 4256 855 1805 1828 160 3467 5134 2705 3455 438 1455 257 138 2447 1295 3080 188 213 353 513 1264 2517 1344 1640 230 494 268 444 216 680 122 658 376 1031 1864 289 1066 1090 1165 2413 641 3707 381 3983 2652 200 4011 1259.3700000000 101 4011 94 94 1259.0100000000 1259.6800000000 0.6700000000 72 5975 0.7586206896 8 29 1259.3800000000 2139.0006237743 94 100 7135.4255319148 False False 6351 6795 5450 4474 4876 10229 6846 8253 9365 26066 4276 7791 4217 8886 4723 8383 8291 5667 7128 9402 7260 5880 6087 7742 6842 6424 13629 7621 5548 4104 7913 21314 5774 6124 4997 6426 4970 5465 6114 5314 8060 9146 4193 6233 5556 7876 4467 5215 7269 6325 4651 4751 4518 6117 6788 7710 7658 4982 5815 4759 4134 8374 4294 7767 5376 7428 7625 4756 3940 6515 9747 5453 5146 6750 5485 5924 6453 8527 5125 6473 14776 6827 6574 30272 9834 4093 6733 5642 5646 5278 5338 7696 5532 6091 4012 1262.2000000000 101 4012 59 58 1261.8100000000 1263.1200000000 1.3100000000 73 7784 1.0000000000 1 1 1262.2000000000 244.5517241379 58 100 244.5517241379 False False 284 282 128 284 259 116 759 204 129 188 210 313 422 457 305 470 100 607 87 79 170 116 117 102 509 321 68 113 340 148 207 215 480 396 361 110 73 100 63 106 82 129 118 99 65 241 131 250 257 761 696 341 121 76 139 199 155 526 4013 1267.1300000000 101 4013 13 11 1266.4800000000 1268.0600000000 1.5800000000 75 247 0.8333333333 13 18 1267.1400000000 221.0591569183 11 100 198.3636363636 False False 295 106 180 147 91 91 585 145 59 176 307 4014 1275.8500000000 101 4014 95 94 1274.7800000000 1277.8600000000 3.0800000000 77 7088 1.0000000000 1 2 1275.8200000000 152.1557093311 94 100 1126.0531914893 False False 1238 1096 428 1190 851 2326 2377 1460 1082 6446 587 559 682 1094 995 1730 1151 782 1429 568 356 1080 671 1023 1653 1052 3265 686 717 896 493 3776 893 637 716 881 1222 556 1516 905 1572 844 361 278 1584 2503 989 846 1177 841 239 550 515 706 528 1601 1596 316 336 620 757 1101 962 1235 338 947 1463 553 365 928 1801 349 655 1674 327 386 334 646 220 901 3955 721 543 6572 1165 499 1514 1033 324 1133 294 625 1207 1255 4015 1291.0700000000 101 4015 100 90 1290.3900000000 1294.4100000000 4.0200000000 83 7785 1.0000000000 1 1 1291.0700000000 612.2777777777 90 100 612.2777777777 False False 575 399 213 495 365 644 332 724 429 984 729 912 713 445 349 234 402 653 1531 814 584 327 692 855 2150 158 430 1508 390 130 216 645 383 1364 189 607 982 387 557 404 2345 613 1076 241 1223 1749 702 326 599 260 492 1461 1242 1501 446 413 153 60 516 638 652 167 188 216 572 240 345 1041 314 337 397 376 261 337 106 379 253 703 262 688 637 207 437 1111 445 890 190 1744 471 183 4016 1296.3600000000 101 4016 52 51 1295.6500000000 1298.9000000000 3.2500000000 85 311 0.3928571428 2 28 1296.2800000000 890.5097263183 51 100 760.6862745098 False False 2151 150 440 271 60 992 2150 387 79 162 1935 785 299 360 1959 77 1606 197 1981 177 1335 214 2627 1219 1629 1673 926 59 170 1757 1777 740 681 164 81 1620 1551 113 932 72 95 161 81 161 65 342 568 846 346 163 409 4017 1301.9800000000 101 4017 100 83 1300.9000000000 1303.2300000000 2.3300000000 89 375 5.0000000000 1 1 1301.9800000000 768.4939759036 83 100 768.4939759036 False False 146 153 801 204 137 199 236 126 11730 670 816 427 173 232 157 797 419 247 224 97 230 321 698 6826 558 108 198 78 5995 605 66 180 675 179 191 122 875 106 844 109 786 802 646 97 197 212 797 820 454 430 171 236 95 513 184 715 127 92 334 310 242 143 296 170 127 62 173 142 93 5320 167 337 8714 208 188 149 424 168 712 112 559 224 82 4018 1309.9600000000 101 4018 88 87 1309.5100000000 1310.6000000000 1.0900000000 90 281 13.0000000000 1 1 1309.9600000000 299.6896551724 87 100 299.6896551724 False False 467 454 296 381 154 466 186 359 543 384 110 260 157 267 191 521 577 244 208 508 582 205 280 241 140 323 126 515 115 314 247 397 224 301 631 199 316 279 280 154 485 144 141 208 151 206 316 98 254 144 210 200 372 149 380 328 572 365 390 241 239 401 103 163 593 294 353 470 469 386 176 234 503 188 460 239 333 543 93 343 170 298 133 108 143 200 482 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 4019 1320.3100000000 101 4019 88 88 1319.9500000000 1320.6500000000 0.7000000000 95 289 1.0000000000 6 24 1320.3000000000 685.3536834593 88 100 1864.0568181818 False False 1249 950 1147 3159 1751 2383 2312 3620 2820 793 3096 4562 1748 1045 1514 2592 3122 3156 3435 1538 2588 496 2804 2877 2489 716 3540 2088 1246 1050 481 723 1695 1657 3072 1920 831 2074 877 2517 976 1291 418 1542 4248 2148 667 2575 1066 2536 4397 1887 2064 1120 2189 1608 2823 2772 3291 2108 1155 652 1233 2118 2681 1803 1964 1579 999 1107 757 797 1305 1414 640 1333 2059 908 1414 915 1975 1986 780 2459 491 2420 1490 2144 4020 1333.3800000000 101 4020 26 24 1332.7500000000 1334.0700000000 1.3200000000 102 7787 1.0000000000 1 1 1333.3800000000 73.9166666666 24 80 73.9166666666 False False 62 57 55 76 64 64 72 55 70 50 83 63 54 57 65 95 150 70 60 113 65 94 65 115 4021 1335.5900000000 101 4021 5 5 1335.4900000000 1335.7100000000 0.2200000000 103 404 0.8923076923 10 65 1335.6200000000 2876.1281940686 5 100 8124.6000000000 False False 11823 8481 6935 4652 8732 4022 1338.0700000000 101 4022 43 38 1336.9600000000 1339.0700000000 2.1100000000 104 7788 1.0000000000 1 1 1338.0700000000 79.6578947368 38 100 79.6578947368 False False 69 86 81 96 103 80 76 71 59 74 69 188 70 80 59 62 129 103 55 85 66 62 67 73 65 69 84 65 109 87 63 59 69 66 109 111 52 56 4023 1346.2500000000 101 4023 40 34 1345.5500000000 1347.8200000000 2.2700000000 110 384 0.2727272727 6 11 1346.2300000000 166.4270116338 34 100 106.4117647058 False False 61 174 109 145 159 132 82 54 119 80 76 54 80 88 118 91 102 286 104 95 127 76 71 212 63 73 86 255 79 59 68 66 108 66 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 4024 1351.0400000000 101 4024 84 77 1349.4800000000 1351.8000000000 2.3200000000 111 5319 0.7500000000 10 12 1351.0200000000 151.3379031360 77 100 484.1948051948 False False 246 147 102 793 354 61 744 221 272 2273 955 1462 75 595 728 483 97 103 346 424 228 579 228 1090 194 328 214 200 481 61 302 714 347 330 301 811 749 252 757 1217 2724 156 162 498 1139 1161 615 673 99 1005 90 695 96 1475 184 484 332 97 398 193 211 172 58 92 83 325 412 68 471 179 559 301 1196 184 387 270 175 4025 1355.6500000000 101 4025 15 14 1355.1700000000 1356.5600000000 1.3900000000 114 443 2.0000000000 1 1 1355.6500000000 192.4285714285 14 100 192.4285714285 False False 76 581 301 297 63 67 58 50 55 52 71 189 74 760 4026 1369.9700000000 101 4026 84 58 1368.5800000000 1371.3200000000 2.7400000000 118 5308 0.6000000000 1 5 1370.2200000000 277.2711683330 58 100 128.2931034482 False False 62 86 129 158 103 59 487 103 262 106 59 87 64 167 117 61 209 81 130 74 67 139 61 87 128 75 83 62 257 92 100 166 145 127 77 86 55 117 113 511 59 77 75 65 130 178 68 74 109 58 140 81 238 89 153 67 242 386 4027 1375.7700000000 101 4027 89 88 1375.0900000000 1376.6500000000 1.5600000000 119 7791 0.5000000000 1 4 1375.8000000000 3225.8093142269 88 100 1210.5909090909 False False 936 1317 575 1889 590 1152 744 1141 1343 1204 2530 1484 2366 410 1107 1339 1176 1654 2065 971 1738 583 1695 1264 2129 1023 1470 1405 284 614 893 1172 1807 901 1428 1875 1007 1396 1021 2498 949 1436 407 1910 1904 2792 480 1042 547 1602 1410 1481 2131 1157 1197 926 1378 1192 1883 762 954 469 941 506 831 1344 723 1145 1533 717 1010 627 622 2232 727 982 645 1956 944 549 914 1142 924 1504 331 1418 795 1265 4028 1383.0200000000 101 4028 8 6 1382.5700000000 1383.4200000000 0.8500000000 121 7789 1.0000000000 2 2 1382.3600000000 100.0000000000 6 100 207.1666666666 False False 69 313 195 212 130 324 4029 1391.2500000000 101 4029 82 82 1389.9200000000 1392.3200000000 2.4000000000 125 477 0.8400000000 8 25 1391.2200000000 420.1078748819 82 100 795.6951219512 False False 723 1184 499 785 370 769 851 1003 238 823 646 363 1543 341 82 1743 837 599 1128 2277 828 1099 688 665 168 723 1699 410 115 867 733 2329 521 683 1114 1242 898 1849 421 733 529 1144 537 1065 681 174 394 796 749 639 1644 524 81 586 2250 448 62 486 561 1602 303 1210 456 542 1156 877 644 1192 64 1030 107 1000 279 1266 1927 560 700 694 586 604 362 147 4030 1395.2200000000 101 4030 5 5 1395.1900000000 1395.5100000000 0.3200000000 127 468 0.2857142857 11 14 1395.3700000000 222.1449638830 5 100 245.2000000000 False False 301 261 133 174 357 4031 1401.8800000000 101 4031 53 45 1401.2800000000 1402.8500000000 1.5700000000 128 7790 1.0000000000 1 2 1401.9400000000 100.9914021893 45 100 103.6444444444 False False 117 149 63 103 99 51 65 135 82 61 58 198 97 166 172 70 74 214 121 106 198 126 105 59 145 106 139 125 109 60 88 135 105 95 80 57 66 75 84 67 89 85 108 96 61 4032 1406.4400000000 101 4032 83 83 1406.1300000000 1406.9600000000 0.8300000000 130 448 0.6363636363 1 11 1406.4400000000 1106.9702572054 83 100 1305.4819277108 False False 869 1501 1079 2486 1256 1950 259 1367 1796 592 6537 994 709 1017 245 2012 4999 1530 971 2377 451 692 1097 2678 1655 1869 101 1091 343 3098 113 1602 1831 798 711 894 4789 1967 2458 404 2682 896 532 463 1172 1301 2371 1581 1925 2120 1015 981 231 2010 1730 2966 297 953 341 1712 189 1318 1148 1189 1402 1319 660 367 577 86 604 761 224 638 121 1041 1477 746 515 279 1410 1612 205 4033 1409.1600000000 101 4033 10 7 1408.7400000000 1409.6100000000 0.8700000000 131 7772 1.0000000000 1 1 1409.1600000000 89.2857142857 7 100 89.2857142857 False False 75 76 77 73 88 147 89 4034 1411.8800000000 101 4034 79 79 1411.5900000000 1412.8000000000 1.2100000000 132 521 0.9130434782 8 23 1411.8800000000 468.9442782616 79 100 887.6835443037 False False 838 1592 618 802 413 662 958 1023 56 1249 530 559 1479 530 78 1458 715 669 905 2114 1174 1183 615 917 1016 1761 431 921 828 60 2483 816 786 1171 1423 1265 1628 502 837 755 1453 816 1027 767 277 380 1037 770 822 1747 492 66 675 1856 935 70 492 585 1442 449 1125 535 629 1320 1062 691 998 74 1106 1105 1137 1714 742 775 1019 652 825 503 137 4035 1418.7400000000 101 4035 98 94 1418.2300000000 1419.1800000000 0.9500000000 135 6254 0.6666666666 1 3 1418.8000000000 102.7458944263 94 100 161.6595744680 False False 116 121 130 188 157 103 205 144 139 160 244 384 214 196 153 93 208 240 259 135 121 154 122 186 178 238 147 245 74 154 179 140 108 136 112 68 162 79 134 71 172 154 163 164 135 275 177 233 127 127 197 219 233 193 219 273 110 159 113 177 199 99 225 218 137 125 69 212 231 223 160 220 215 116 70 82 150 112 93 59 161 86 207 133 100 181 80 197 107 220 146 254 180 112 4036 1422.1200000000 101 4036 90 85 1421.5100000000 1423.2800000000 1.7700000000 136 511 2.5000000000 2 2 1422.1700000000 100.0000000000 85 100 361.3411764705 False False 375 404 253 188 155 545 71 509 539 962 202 126 150 245 223 278 298 99 274 655 543 164 539 379 505 584 304 432 162 509 337 688 154 519 545 352 476 486 747 469 357 206 547 312 263 234 339 145 185 470 274 224 574 400 241 213 561 238 199 225 291 603 145 200 552 191 452 358 554 299 297 156 424 465 543 829 691 420 248 345 215 162 201 188 233 4037 1429.8000000000 101 4037 150 91 1427.9600000000 1431.1600000000 3.2000000000 138 7774 1.0000000000 1 1 1429.8000000000 180.7582417582 91 100 180.7582417582 False False 191 385 127 106 82 312 136 270 580 134 88 181 109 73 164 251 141 169 134 367 293 137 207 390 162 117 179 123 77 130 64 278 199 136 175 92 123 100 191 229 287 116 183 192 149 149 136 221 77 145 113 297 111 177 258 62 93 120 120 195 127 219 190 78 279 140 95 90 343 86 132 417 442 164 136 146 103 646 87 328 180 110 331 52 59 129 87 98 124 140 288 4038 1436.5500000000 101 4038 5 5 1436.4500000000 1436.6400000000 0.1900000000 141 7036 0.8333333333 10 12 1436.6000000000 113.6415955560 5 100 558.0000000000 False False 314 126 131 1920 299 4039 1442.1300000000 101 4039 51 47 1440.0800000000 1442.8400000000 2.7600000000 143 7773 1.0000000000 1 1 1442.1300000000 77.0425531914 47 100 77.0425531914 False False 54 73 53 61 67 83 163 81 65 66 83 72 59 64 69 125 70 53 101 63 69 67 64 73 102 81 57 62 57 71 83 83 86 66 69 61 67 62 76 145 78 201 54 54 72 68 68 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 4040 1445.6600000000 101 4040 5 5 1445.4100000000 1445.7400000000 0.3300000000 144 497 0.8684210526 10 38 1445.6500000000 1015.4645799452 5 100 2805.4000000000 False False 1470 688 664 9878 1327 4041 1452.4700000000 101 4041 76 75 1452.0300000000 1453.0100000000 0.9800000000 147 7775 1.0000000000 1 1 1452.4700000000 123.5733333333 75 100 123.5733333333 False False 75 66 234 82 92 95 75 230 200 110 146 69 79 141 187 254 103 117 73 104 99 151 121 76 92 105 71 160 110 143 115 90 183 106 88 141 274 218 155 126 87 102 199 178 106 276 106 109 64 170 133 100 100 112 115 119 71 116 69 87 95 154 74 64 85 106 106 53 141 58 300 114 169 103 71 4042 1455.5200000000 101 4042 94 94 1455.1200000000 1456.1600000000 1.0400000000 149 6242 3.5000000000 2 2 1455.5200000000 100.0000000000 94 100 374.3510638297 False False 326 272 312 466 403 421 423 459 447 661 443 667 451 272 395 268 296 487 487 325 237 301 365 451 503 399 495 620 261 347 277 346 300 484 206 244 543 235 372 214 618 314 450 261 446 686 463 358 259 342 382 336 442 566 474 566 321 345 251 241 442 252 529 216 263 183 174 327 419 398 376 443 389 385 194 284 275 222 170 259 630 264 426 593 338 378 209 397 251 401 314 507 454 225 4043 1462.5400000000 101 4043 94 88 1461.2400000000 1464.9800000000 3.7400000000 150 599 12.5000000000 1 2 1462.5400000000 137.1645028820 88 100 2491.9659090909 False False 524 1201 15192 5155 4862 19481 178 1050 16958 258 1343 3144 480 821 7821 166 3002 4134 381 623 2239 678 1011 1432 7791 200 1433 1778 121 4358 174 538 4109 88 3155 3463 450 602 1341 7206 1425 3512 502 3627 1813 1032 559 814 4118 2897 1914 616 514 1764 550 97 3532 2358 3565 369 7297 302 1510 147 5693 769 5854 11889 1528 894 490 535 81 923 262 650 174 269 674 125 1430 616 469 920 501 607 10033 132 4044 1466.1800000000 101 4044 41 40 1465.7500000000 1466.5300000000 0.7800000000 151 534 0.4166666666 2 12 1466.1600000000 465.6929454453 40 100 209.8750000000 False False 232 296 132 194 203 192 181 68 63 156 207 517 121 222 139 89 144 270 79 219 170 64 127 121 71 206 143 219 336 178 343 234 209 120 68 1273 235 271 129 154 4045 1477.3600000000 101 4045 88 88 1476.7600000000 1478.3400000000 1.5800000000 156 736 0.8803418803 2 117 1477.3100000000 24519.1897056382 88 100 62134.6022727273 False False 146227 79498 75323 37616 15394 159236 3461 78469 116177 25218 49234 17597 11691 187121 15354 70588 67905 18205 39636 185889 78378 138345 51942 48406 25444 16430 52631 75835 4012 62676 16297 81714 42701 37682 101742 49869 122002 75031 56459 31678 74610 19811 83244 35505 56978 27235 140124 60924 9760 19438 88460 43387 35239 72501 43477 41242 23872 73858 28080 51298 52250 63534 73352 3625 15663 213016 23408 112297 63104 102535 96072 112891 27816 116658 17086 143471 4165 26552 168071 2359 83790 32529 118776 43914 67309 21962 16883 46601 4046 1482.6800000000 101 4046 7 7 1482.5200000000 1482.9700000000 0.4500000000 158 795 0.7058823529 2 34 1482.7800000000 715.5886978279 7 100 1742.2857142857 False False 57 2720 2181 1559 66 2163 3450 4047 1486.6800000000 101 4047 14 13 1486.3900000000 1486.9000000000 0.5100000000 159 7776 1.0000000000 1 1 1486.6800000000 97.7692307692 13 83 97.7692307692 False False 130 76 137 175 103 71 98 62 64 54 129 82 90 4048 1490.6900000000 101 4048 80 71 1490.1900000000 1491.2200000000 1.0300000000 160 6827 1.0000000000 1 2 1490.6800000000 381.7101013709 71 100 174.4929577464 False False 230 144 162 159 206 225 206 187 101 200 80 111 94 154 137 157 113 142 174 175 464 94 216 167 436 98 169 442 152 176 624 160 335 399 114 139 149 107 131 130 112 262 111 129 156 154 129 108 84 213 208 288 187 117 186 183 64 79 79 125 76 209 114 183 149 123 104 67 147 232 152 4049 1495.5600000000 101 4049 14 11 1494.9400000000 1496.3600000000 1.4200000000 161 7778 1.0000000000 1 1 1495.5600000000 71.7272727272 11 33 71.7272727272 False False 69 63 56 58 136 58 80 71 69 63 66 4050 1500.1000000000 101 4050 54 44 1499.4200000000 1501.3200000000 1.9000000000 162 7777 1.0000000000 1 1 1500.1000000000 91.5000000000 44 100 91.5000000000 False False 71 62 79 143 94 98 160 103 117 125 105 123 73 132 74 50 103 72 53 115 86 56 121 113 81 73 70 65 71 71 66 107 76 79 51 63 155 82 98 101 103 123 85 78 4051 1502.4800000000 101 4051 18 18 1502.2000000000 1502.7300000000 0.5300000000 162 6495 0.8421052631 5 19 1502.4600000000 1932.9752831356 18 100 2876.7777777777 False False 3550 3203 2410 4088 3903 431 1550 2208 2083 1775 3026 2059 3738 470 7455 1727 4488 3618 4052 1509.3600000000 101 4052 68 61 1508.2600000000 1510.0600000000 1.8000000000 165 627 0.5384615384 5 26 1509.3400000000 1264.1518596425 61 100 347.5737704918 False False 102 127 78 111 84 633 909 321 56 815 63 139 212 1823 592 120 67 77 326 63 135 1060 141 190 144 993 1140 84 1350 536 881 68 97 1102 234 1273 148 167 94 60 72 97 76 73 80 74 131 121 75 76 85 61 85 61 86 945 109 1179 908 76 117 4053 1514.7000000000 101 4053 53 42 1513.5300000000 1516.3900000000 2.8600000000 166 660 0.7551020408 49 49 1513.8300000000 278.0101475045 42 100 207.9285714285 False False 142 198 1514 73 143 159 147 68 86 1312 268 378 94 109 369 191 148 64 235 77 67 83 100 58 85 221 100 83 187 73 254 132 70 90 79 264 116 397 78 174 172 75 4054 1523.5400000000 101 4054 125 87 1520.7300000000 1525.0100000000 4.2800000000 170 697 10.0000000000 1 1 1523.5400000000 904.8850574712 87 100 904.8850574712 False False 486 314 539 62 558 612 367 300 366 17770 738 85 61 574 74 502 164 83 576 227 118 733 386 872 271 9434 1191 160 232 351 6547 399 226 342 178 454 160 631 116 151 399 142 127 163 815 148 338 644 219 58 361 505 338 150 329 132 52 133 324 426 105 165 100 88 785 747 226 382 165 454 110 102 371 5599 153 225 13510 198 131 98 108 284 297 59 125 540 385 4055 1528.4500000000 101 4055 85 85 1528.1000000000 1529.2600000000 1.1600000000 171 859 0.4705882352 6 17 1528.3600000000 722.5896010393 85 100 1538.5882352941 False False 1761 1864 791 1548 651 2022 626 1975 2117 1937 1579 1000 1712 819 1086 1880 1089 1808 2756 2866 836 1478 1718 2491 2807 1623 305 589 75 1132 2583 713 2187 2105 1304 1447 1663 4205 2542 1373 874 2384 3576 1803 1211 1305 604 1491 3561 1587 1779 2105 1114 971 1458 3071 1667 847 646 798 2368 382 986 3085 885 1684 1744 1496 993 1399 588 1553 1959 302 90 2658 285 2038 1226 1293 1476 745 1749 985 896 4056 1533.2500000000 101 4056 11 11 1532.7900000000 1533.8500000000 1.0600000000 172 7779 0.6666666666 3 3 1533.2500000000 100.0000000000 11 80 88.5454545454 False False 118 72 84 73 75 60 63 139 70 78 142 4057 1538.5500000000 101 4057 67 47 1536.4300000000 1539.6500000000 3.2200000000 174 5442 1.0000000000 1 2 1539.0000000000 164.7816657949 47 100 95.1489361702 False False 68 189 213 80 53 57 131 73 99 71 70 73 100 77 132 80 82 57 86 72 64 73 74 71 73 87 120 77 52 79 68 89 62 72 81 304 121 83 62 73 185 92 168 67 50 109 153 4058 1545.2100000000 101 4058 88 88 1544.5800000000 1545.7000000000 1.1200000000 179 892 1.0000000000 17 32 1545.1800000000 216.3267409116 88 100 565.9659090909 False False 782 862 352 512 229 534 169 601 844 2162 269 411 255 322 314 633 591 423 480 952 825 194 481 453 515 1671 287 707 87 367 1140 743 672 449 566 495 508 509 404 737 693 407 223 672 173 173 380 528 121 372 319 359 446 561 198 436 387 643 479 364 434 324 682 98 259 1477 194 861 922 673 793 528 222 1547 1552 1013 370 2445 1125 126 322 247 544 228 214 402 264 498 4059 1549.6300000000 101 4059 6 5 1549.5100000000 1550.0200000000 0.5100000000 181 7340 0.7272727272 10 11 1549.6900000000 104.6560930229 5 100 286.2000000000 False False 438 238 295 134 326 4060 1554.1800000000 101 4060 89 87 1553.2400000000 1554.8800000000 1.6400000000 184 820 0.9285714285 11 14 1554.1800000000 213.7139412310 87 100 527.1034482758 False False 382 474 257 882 314 248 137 501 437 587 739 1089 378 565 191 147 582 1197 762 609 596 405 710 394 590 520 648 580 331 442 268 238 996 678 413 613 380 260 847 605 524 490 1358 454 325 600 688 328 550 1190 628 715 414 584 262 620 329 846 216 566 499 772 206 378 480 387 379 716 469 505 914 172 572 395 366 284 517 606 225 136 808 487 1041 370 891 242 362 4061 1562.9700000000 101 4061 65 58 1562.2400000000 1563.4800000000 1.2400000000 187 6691 0.2413793103 11 29 1562.8700000000 544.0032975619 58 100 188.2241379310 False False 386 106 184 201 571 167 239 67 88 222 332 210 162 104 165 95 110 101 287 136 121 115 248 263 104 106 154 86 89 261 59 123 144 299 133 232 597 97 71 228 88 154 230 194 731 322 89 182 69 102 89 59 150 185 190 53 122 445 4062 1568.0300000000 101 4062 20 20 1567.4000000000 1568.3500000000 0.9500000000 189 7780 1.0000000000 1 2 1567.9800000000 153.4626740685 20 100 114.6000000000 False False 93 98 221 105 58 135 89 66 90 181 107 65 163 152 125 74 93 79 74 224 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 4063 1571.5800000000 101 4063 88 88 1570.4500000000 1571.9200000000 1.4700000000 191 1052 0.9019607843 10 51 1571.5100000000 1530.6608181111 88 100 4019.7159090909 False False 2395 2870 6151 3136 6390 8201 1107 7092 12881 3042 4630 3546 6967 2064 5678 327 1280 3146 14348 5782 2892 1934 6965 6799 4904 1621 6947 2027 462 3754 1955 1757 5164 659 1774 5370 2462 2635 1859 7113 2448 4533 1211 4029 7099 4757 1295 5029 7411 2684 7211 12256 9429 2393 2635 412 2559 2818 3732 597 3397 915 2038 1104 6932 7462 4445 7384 2049 1935 1918 1333 204 3113 1524 5577 818 2909 3304 504 2355 9919 3505 3293 1066 11499 8211 398 4064 1579.3800000000 101 4064 7 7 1579.1000000000 1579.5700000000 0.4700000000 194 7750 1.0000000000 1 2 1579.3400000000 102.5059598828 7 83 80.2857142857 False False 133 75 93 76 60 55 70 4065 1580.4900000000 101 4065 5 5 1580.4700000000 1580.7700000000 0.3000000000 195 7749 1.0000000000 1 1 1580.4900000000 242.4000000000 5 100 242.4000000000 False False 190 329 173 291 229 4066 1583.5800000000 101 4066 40 35 1583.2700000000 1584.2700000000 1.0000000000 197 1024 0.9130434782 17 23 1583.6100000000 215.5625120326 35 100 356.6285714285 False False 458 97 67 66 489 476 188 307 660 149 183 561 522 298 285 75 767 366 565 936 496 384 544 423 730 63 402 508 70 73 113 292 325 379 165 4067 1588.0700000000 101 4067 36 32 1587.5600000000 1589.7800000000 2.2200000000 200 7751 1.0000000000 1 1 1588.0700000000 86.9062500000 32 100 86.9062500000 False False 78 60 73 83 112 79 73 102 86 84 87 62 106 56 97 110 89 66 100 85 85 79 117 78 70 76 103 107 85 83 86 124 4068 1594.0600000000 101 4068 19 17 1593.4700000000 1594.4700000000 1.0000000000 204 7753 0.2857142857 1 7 1594.1700000000 141.6077604157 17 100 107.5294117647 False False 104 151 69 145 132 75 83 72 114 96 90 106 136 167 70 119 99 4069 1598.5300000000 101 4069 32 30 1596.7800000000 1600.1100000000 3.3300000000 205 7752 1.0000000000 1 1 1598.5300000000 115.6666666666 30 100 115.6666666666 False False 73 198 59 82 207 122 75 56 65 141 65 187 85 81 125 107 84 260 90 74 124 140 161 69 103 102 243 96 104 92 4070 1602.0200000000 101 4070 88 75 1600.9300000000 1603.7500000000 2.8200000000 206 936 3.0000000000 1 1 1602.0200000000 617.2000000000 75 100 617.2000000000 False False 116 174 63 235 169 402 1364 1689 58 1693 542 76 61 81 2134 435 122 176 203 754 1871 1046 2577 78 55 751 122 651 143 928 72 399 160 2924 159 481 145 987 3167 1629 211 144 74 2692 1405 2620 219 265 146 81 209 102 81 153 216 76 755 159 115 68 168 114 785 260 1586 438 148 146 824 154 1195 107 1460 120 102 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 4071 1608.5500000000 101 4071 7 5 1607.9200000000 1608.7700000000 0.8500000000 208 915 0.7000000000 16 20 1608.3000000000 159.3146218237 5 100 353.4000000000 False False 459 752 273 138 145 4072 1613.4500000000 101 4072 91 81 1612.2200000000 1614.9100000000 2.6900000000 210 977 1.6666666666 3 3 1613.4500000000 100.0000000000 81 100 858.4197530864 False False 1928 299 101 456 310 117 421 211 98 1572 85 2380 610 619 406 80 3786 2762 70 433 748 171 1893 117 1702 342 246 71 1054 341 701 1869 1328 535 230 1508 76 1824 233 1835 1904 2076 415 180 226 237 2158 2977 3161 422 434 361 286 105 583 297 98 419 192 3440 368 77 186 143 81 322 238 113 2697 231 55 113 284 269 2731 1560 2109 231 3494 318 373 4073 1619.1400000000 101 4073 39 35 1618.5900000000 1620.7600000000 2.1700000000 215 7761 0.6666666666 2 3 1619.2700000000 283.1966036627 35 100 129.7714285714 False False 88 83 124 162 204 78 61 82 207 100 69 68 175 192 80 121 115 236 116 145 193 128 100 236 146 198 150 140 84 84 75 54 141 101 206 4074 1629.1000000000 101 4074 56 55 1628.4800000000 1629.9900000000 1.5100000000 220 1259 0.8400000000 42 125 1629.1000000000 3657.0255849527 55 100 3454.6181818181 False False 5478 121 1185 1066 86 196 7724 8504 4441 1020 10850 9584 3356 231 840 58 126 10416 549 105 271 899 4255 397 2032 12148 6251 2711 485 12119 8376 8327 214 1053 997 125 828 12198 129 736 213 2807 625 767 9459 560 67 315 559 7863 4964 4644 2087 13094 1493 4075 1635.7200000000 101 4075 54 48 1634.1100000000 1636.3800000000 2.2700000000 222 7762 1.0000000000 1 1 1635.7200000000 266.8541666666 48 100 266.8541666666 False False 158 101 103 1678 400 238 111 54 62 106 252 131 163 110 222 1116 294 1115 155 184 95 372 169 138 475 340 60 74 59 176 305 212 137 58 62 122 101 167 91 84 82 61 1917 76 104 252 193 74 4076 1641.8500000000 101 4076 61 56 1638.9900000000 1642.6000000000 3.6100000000 227 7763 1.0000000000 1 1 1641.8500000000 143.9642857142 56 100 143.9642857142 False False 95 135 59 72 134 180 74 162 1035 135 161 73 192 54 70 83 121 54 117 72 88 140 144 123 74 65 183 84 89 66 63 67 75 67 186 168 114 171 88 243 129 72 75 69 97 114 88 170 151 1103 96 145 86 84 65 142 4077 1645.4600000000 101 4077 76 75 1644.9100000000 1645.8700000000 0.9600000000 228 1348 16.0000000000 1 1 1645.4600000000 678.4533333333 75 100 678.4533333333 False False 460 463 2152 108 282 594 831 900 2496 403 182 429 999 1291 287 392 396 351 234 1539 324 734 460 97 253 212 774 708 1379 345 307 368 848 221 1051 336 2116 746 850 271 212 162 3253 950 953 825 713 360 3350 269 3842 75 185 305 211 340 236 136 605 298 187 381 184 150 421 509 180 315 1140 464 563 343 1176 338 64 4078 1649.6100000000 101 4078 27 24 1648.3400000000 1650.7100000000 2.3700000000 230 7764 1.0000000000 1 1 1649.6100000000 94.9166666666 24 67 94.9166666666 False False 59 68 77 90 103 76 59 240 65 66 59 79 102 55 129 68 57 64 78 381 75 66 93 69 4079 1654.6700000000 101 4079 48 42 1654.0800000000 1655.5100000000 1.4300000000 232 6390 1.0000000000 2 2 1654.7000000000 100.0000000000 42 100 112.6190476190 False False 122 82 117 126 140 123 111 193 95 75 150 129 173 127 58 126 93 57 183 125 71 168 119 107 87 107 139 132 85 80 132 61 128 81 96 89 94 58 146 106 165 74 4080 1658.3600000000 101 4080 5 5 1657.7800000000 1658.5400000000 0.7600000000 234 7765 0.6666666666 2 3 1658.3600000000 100.0000000000 5 50 84.4000000000 False False 69 58 101 68 126 4081 1663.9000000000 101 4081 9 9 1663.4700000000 1664.8800000000 1.4100000000 236 1145 0.7777777777 12 63 1663.6800000000 6189.3571210247 9 100 4695.6666666666 False False 177 82 10748 6832 5138 61 7804 63 11356 4082 1666.8300000000 101 4082 70 70 1665.8700000000 1669.6500000000 3.7800000000 236 1137 0.5625000000 22 48 1666.8900000000 6157.8444252734 70 100 2793.7142857142 False False 771 549 89 192 160 161 277 862 10036 14263 936 682 6328 131 277 1065 1496 1639 10042 79 13307 318 297 2797 775 6817 333 1448 733 8161 6418 451 5527 16568 15595 761 645 311 127 15327 4398 14086 668 1399 155 210 243 341 269 895 88 872 376 571 365 157 223 234 58 1334 82 462 482 595 3838 338 9494 469 5650 457 4083 1672.6200000000 101 4083 18 14 1671.3900000000 1673.4700000000 2.0800000000 237 7766 1.0000000000 1 1 1672.6200000000 74.2857142857 14 80 74.2857142857 False False 57 130 56 77 70 59 92 61 58 60 105 76 59 80 4084 1676.0400000000 101 4084 8 6 1675.3600000000 1676.4000000000 1.0400000000 239 7767 1.0000000000 1 1 1676.0400000000 78.0000000000 6 50 78.0000000000 False False 83 65 78 57 117 68 4085 1678.8400000000 101 4085 5 5 1678.6000000000 1679.2100000000 0.6100000000 241 7768 1.0000000000 1 1 1678.8400000000 145.0000000000 5 100 145.0000000000 False False 135 118 127 120 225 4086 1683.1400000000 101 4086 74 71 1682.6500000000 1683.8200000000 1.1700000000 242 6119 0.3750000000 1 8 1683.0900000000 452.3446193792 71 100 163.3943661971 False False 125 135 98 121 95 129 196 185 179 208 147 104 77 105 162 240 262 184 119 162 215 246 334 179 89 257 175 234 111 98 134 383 108 168 60 166 295 290 65 184 120 358 223 174 120 143 126 238 229 73 100 112 63 66 340 146 138 110 103 52 117 231 154 180 208 184 136 68 281 119 65 4087 1686.2000000000 101 4087 12 12 1685.8000000000 1686.6700000000 0.8700000000 243 7769 1.0000000000 1 1 1686.2000000000 90.5833333333 12 80 90.5833333333 False False 66 53 173 93 78 81 63 65 155 59 100 101 4088 1691.7300000000 101 4088 43 33 1690.7300000000 1692.6100000000 1.8800000000 244 7770 1.0000000000 1 1 1691.7300000000 129.9090909090 33 100 129.9090909090 False False 64 70 83 70 73 106 202 79 82 261 114 131 266 114 84 165 126 82 144 63 206 289 81 75 148 70 141 56 90 221 54 331 146 4089 1700.4800000000 101 4089 94 92 1699.7300000000 1701.2800000000 1.5500000000 248 1531 3.0000000000 1 1 1700.4800000000 457.6956521739 92 100 457.6956521739 False False 195 206 174 315 205 160 688 152 120 3824 285 300 291 105 220 338 96 410 305 162 292 188 363 279 296 50 3357 228 315 632 167 2423 108 406 261 199 281 250 164 252 358 164 301 158 620 303 353 239 314 258 122 252 273 382 162 158 280 303 134 257 241 197 254 404 148 249 151 1097 144 156 207 259 323 144 177 409 340 246 2827 300 1106 4389 247 939 95 437 248 508 169 276 234 734 4090 1706.6900000000 101 4090 63 63 1706.3800000000 1707.0300000000 0.6500000000 250 7771 1.0000000000 1 1 1706.6900000000 237.2380952380 63 100 237.2380952380 False False 169 142 65 200 103 251 179 91 473 420 249 69 142 697 134 147 236 371 153 408 92 277 319 97 99 192 128 252 153 341 199 175 673 101 98 308 87 334 640 762 137 309 83 84 173 98 281 113 428 114 186 87 132 108 266 339 129 81 441 70 693 378 190 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 4091 1709.8800000000 101 4091 94 94 1709.6300000000 1710.4300000000 0.8000000000 251 1469 0.9791666666 14 48 1709.8600000000 897.5785709009 94 100 2253.0638297872 False True 1811 2746 2356 2430 1933 3217 3512 3484 4020 747 2925 3939 3006 2040 1733 926 1501 3006 4345 4172 2910 1303 3228 3011 3382 495 466 4119 2271 2238 1197 314 1888 2890 1750 2175 2972 1749 1793 2126 4752 1853 2606 865 2095 4645 2984 245 1212 2804 1967 263 2827 4250 3184 2376 2567 2065 1421 159 2438 2757 2947 1370 1555 951 1735 258 2624 2662 4864 992 191 2876 2220 1785 1737 1135 706 2574 533 3746 2937 680 3246 1982 2412 3043 2242 2192 906 4373 2254 1599 4092 1713.6000000000 101 4092 5 5 1713.5400000000 1713.7700000000 0.2300000000 252 1495 0.8181818181 4 33 1713.5800000000 921.4417000577 5 100 1176.0000000000 False False 1381 1051 745 1022 1681 4093 1718.1500000000 101 4093 41 36 1717.5700000000 1718.8000000000 1.2300000000 254 7225 0.7500000000 3 4 1718.0900000000 144.8767423325 36 100 170.4444444444 False False 106 118 84 98 73 196 254 128 188 433 76 131 185 168 244 138 98 107 243 168 116 110 122 147 96 221 323 130 86 120 247 201 78 298 494 111 4094 1722.8800000000 101 4094 91 86 1722.2100000000 1723.5300000000 1.3200000000 256 1397 0.4000000000 14 75 1722.5800000000 7840.8708270161 86 100 832.8488372093 False False 292 254 76 137 225 188 576 374 176 15431 76 211 688 146 422 496 275 173 854 234 222 290 258 866 7197 490 152 303 139 5691 95 647 210 334 480 184 327 223 875 314 517 87 1416 247 105 91 209 316 226 587 887 1257 293 300 299 171 156 342 276 111 90 378 309 504 240 229 173 308 173 111 82 204 144 4505 137 416 11681 162 349 153 597 110 132 1026 505 413 4095 1726.8200000000 101 4095 39 39 1726.2800000000 1727.6700000000 1.3900000000 257 6405 2.0000000000 1 1 1726.8200000000 155.3076923076 39 100 155.3076923076 False False 57 172 123 63 413 217 218 111 189 108 93 123 172 83 277 163 231 65 114 66 102 203 124 240 194 89 126 171 127 148 81 161 104 333 77 440 91 72 116 4096 1733.3500000000 101 4096 40 32 1732.2700000000 1735.3900000000 3.1200000000 259 1808 2.6363636363 7 11 1733.2200000000 3167.8705726738 32 100 634.5000000000 False False 86 70 4539 76 61 96 111 2833 125 3295 74 63 62 62 55 79 55 103 67 72 83 70 70 108 2604 81 4934 75 62 82 82 69 4097 1738.5000000000 101 4097 68 61 1737.9300000000 1739.7200000000 1.7900000000 260 7999 1.0000000000 1 1 1738.5000000000 197.6557377049 61 100 197.6557377049 False False 107 197 122 79 86 289 115 387 467 309 70 232 454 238 199 403 201 203 221 98 63 95 115 62 153 129 131 263 210 135 495 394 171 117 247 255 369 367 165 187 174 242 93 64 65 180 238 72 63 120 95 151 204 113 175 67 369 140 149 590 93 4098 1742.9700000000 101 4098 5 5 1742.9200000000 1743.2100000000 0.2900000000 262 1717 0.8333333333 20 24 1743.0400000000 153.6074603065 5 100 298.6000000000 False False 567 258 209 120 339 4099 1747.9000000000 101 4099 95 89 1747.5100000000 1750.0800000000 2.5700000000 265 1779 1.3333333333 2 3 1747.9000000000 106.5472208074 89 100 883.9662921348 False False 864 824 199 546 657 695 1268 1163 566 1319 680 836 1487 547 1174 1029 565 745 2071 769 656 312 1052 960 1607 932 1545 491 698 307 625 347 1548 678 770 1172 577 945 721 1913 920 1211 269 2513 1083 806 460 738 1078 58 640 1768 1879 2470 779 877 745 474 536 835 622 356 226 1112 773 1388 905 599 648 874 525 343 364 537 460 853 586 1149 1219 595 748 373 1529 517 790 116 2262 1317 888 4100 1755.0800000000 101 4100 130 87 1754.4000000000 1759.4100000000 5.0100000000 269 1688 0.5000000000 3 6 1754.9500000000 944.1300082862 87 100 340.9195402298 False False 632 338 225 136 252 465 896 271 362 259 235 258 324 333 897 213 272 282 417 184 188 269 163 270 375 145 581 267 181 257 240 367 192 392 405 242 259 509 215 171 645 355 304 84 310 287 291 185 182 301 320 841 360 216 453 152 160 251 460 368 246 596 807 352 374 431 111 355 378 353 196 262 406 292 315 1022 67 345 627 164 332 273 293 174 386 341 698 4101 1761.4800000000 101 4101 10 9 1760.9400000000 1761.8100000000 0.8700000000 271 8000 1.0000000000 1 1 1761.4800000000 76.8888888888 9 33 76.8888888888 False False 81 62 66 54 69 120 105 58 77 4102 1766.1800000000 101 4102 79 67 1765.0100000000 1767.5600000000 2.5500000000 272 8002 1.0000000000 1 1 1766.1800000000 120.7014925373 67 100 120.7014925373 False False 87 206 55 121 106 114 103 224 69 69 66 163 84 75 145 57 81 61 92 329 103 130 78 50 189 76 65 92 136 55 67 102 73 62 161 555 291 98 96 102 192 106 89 154 55 105 82 173 155 100 81 137 119 52 103 84 126 150 192 79 68 99 108 68 204 70 248 4103 1770.0100000000 101 4103 36 32 1769.5700000000 1771.0200000000 1.4500000000 273 8001 0.2222222222 2 9 1770.0700000000 462.9508481349 32 100 186.4062500000 False False 128 137 93 93 210 282 74 188 374 91 125 175 132 64 132 100 110 266 192 91 182 107 206 417 81 121 305 296 70 409 572 142 4104 1777.0500000000 101 4104 90 86 1776.3200000000 1777.7300000000 1.4100000000 276 1612 1.4000000000 3 10 1776.5000000000 1906.3990828172 86 100 597.9767441860 False False 276 281 72 153 207 136 491 361 177 8293 58 198 569 125 326 420 183 138 530 253 212 265 216 637 4154 446 137 265 102 4094 81 513 232 227 357 128 227 240 617 228 404 72 805 197 122 86 190 323 214 424 692 724 206 151 284 139 171 334 269 104 100 284 302 463 238 156 202 286 161 73 80 196 129 5350 139 425 7485 167 311 121 450 128 69 804 414 357 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 4105 1785.0000000000 101 4105 33 27 1783.2500000000 1785.6200000000 2.3700000000 278 1664 0.2777777777 18 36 1785.2200000000 530.8235329049 27 67 127.2222222222 False False 111 247 70 502 65 163 95 76 62 89 66 405 232 85 52 221 60 82 74 67 62 59 81 56 69 217 67 4106 1791.1900000000 101 4106 119 87 1789.8100000000 1793.4900000000 3.6800000000 280 2242 45.0000000000 1 1 1791.1900000000 1640.7816091954 87 100 1640.7816091954 False False 210 301 441 134 347 844 144 403 735 30288 533 241 267 241 472 224 252 155 532 158 390 165 111 333 245 19602 319 320 121 382 18545 180 282 83 386 311 290 677 666 438 303 226 213 417 914 736 142 153 406 307 107 220 483 558 345 152 311 177 167 543 110 356 111 484 155 334 955 338 677 169 148 220 205 18032 247 117 29392 296 108 261 124 162 893 262 178 516 250 4107 1799.9000000000 101 4107 30 27 1799.2100000000 1800.7200000000 1.5100000000 283 2154 0.6521739130 7 23 1800.2200000000 2479.6307282756 27 83 619.0740740740 False False 119 2883 83 61 1715 77 797 82 130 63 70 223 4668 2222 70 85 69 55 750 120 66 82 72 79 112 64 1898 4108 1804.7600000000 101 4108 88 88 1803.1200000000 1806.0800000000 2.9600000000 284 2051 0.8278688524 35 122 1804.6200000000 2363.1617782222 88 100 7557.5000000000 False False 13775 14395 5852 15586 2883 11517 1512 4931 9397 2208 2319 12341 1465 7974 2132 9224 17202 13710 2134 17588 15118 7383 7005 3162 5285 1620 2317 12250 2085 6376 1528 11984 6737 6961 16899 6717 10740 4459 11832 5445 15203 3149 4699 6141 3712 1719 7250 5094 2547 12664 4713 1971 2326 16025 4158 7507 14677 15847 12638 6970 3431 5834 13765 1320 2878 18358 2501 11469 14604 10660 8667 6393 4209 12736 983 14956 2563 2800 16823 891 13982 2017 11580 1938 4671 1671 2189 8113 4109 1813.6400000000 101 4109 88 88 1812.2000000000 1814.3500000000 2.1500000000 287 1918 11.0000000000 1 3 1813.6400000000 1206.2556232487 88 100 18697.7159090909 False False 15753 11075 10752 30319 33592 19173 32755 19880 21110 784 20364 29529 22253 17026 32132 1803 25800 29763 19325 26842 30131 13208 20835 20062 19931 801 19364 23273 30829 7920 483 13991 22275 1145 32706 28683 9502 23767 10808 19546 13603 22316 7646 23987 18863 20065 15418 24507 32428 35825 18861 19175 18623 14334 29638 1122 34982 30432 27158 1415 5060 6396 13631 35316 29274 25908 32419 12998 11145 16654 10753 11984 697 13347 358 16565 35858 706 17914 31275 26646 21218 16242 22134 8810 18708 22497 1198 4110 1817.7600000000 101 4110 46 44 1815.2500000000 1820.3300000000 5.0800000000 287 1856 0.3823529411 18 68 1817.5300000000 7934.4009208985 44 100 12872.9545454545 False False 74 23325 31466 30618 14959 651 21878 28620 78 22047 20896 74 70 14010 12038 655 18901 204 20818 84 18275 22072 15592 29387 33362 19732 18033 20360 24593 71 32598 75 90 72 23234 28602 65 64 445 60 368 54 64 17676 4111 1825.6400000000 101 4111 68 43 1824.0500000000 1830.8700000000 6.8200000000 291 6448 2.0000000000 1 1 1825.6400000000 138.3255813953 43 100 138.3255813953 False False 157 70 58 111 502 83 74 149 169 88 110 60 279 281 91 66 113 76 221 61 348 78 80 69 101 345 98 67 68 149 69 74 98 78 85 52 130 697 68 133 71 94 77 4112 1835.6800000000 101 4112 10 10 1834.9000000000 1836.7300000000 1.8300000000 294 1829 0.7282608695 14 92 1835.6200000000 421.2125330709 10 100 2024.0000000000 False False 70 7514 3162 51 2754 79 59 64 1125 5362 4113 1840.1400000000 101 4113 88 88 1839.4600000000 1841.0800000000 1.6200000000 296 2590 0.6976744186 9 43 1840.8200000000 3342.0156390984 88 100 1621.4886363636 False False 671 982 1224 1462 910 1313 2208 1887 1430 14252 627 2201 1818 1020 470 667 1322 1569 1852 1541 1486 641 1397 1177 2167 4879 2204 1398 1220 683 4274 650 1971 814 1993 3307 616 886 999 5052 724 2371 357 1225 1356 791 285 1783 1052 836 2892 2089 1376 1255 695 945 1424 1810 3593 835 345 397 823 1343 1422 2009 470 1085 514 1036 387 203 390 621 1581 1169 1302 9102 1365 701 1968 2714 815 259 293 3639 1096 708 4114 1845.8700000000 101 4114 6 6 1845.7500000000 1846.5000000000 0.7500000000 299 8003 1.0000000000 1 1 1845.8700000000 75.0000000000 6 33 75.0000000000 False False 69 60 80 89 58 94 4115 1848.3400000000 101 4115 6 6 1847.5500000000 1848.6600000000 1.1100000000 301 2560 2.0000000000 1 1 1848.3400000000 830.0000000000 6 100 830.0000000000 False False 2221 285 432 207 257 1578 4116 1850.9800000000 101 4116 88 88 1850.2700000000 1851.8600000000 1.5900000000 301 2495 0.4640000000 17 125 1851.0500000000 28926.5266112041 88 100 4516.8068181818 False False 6502 1376 675 532 812 2226 616 2580 974 4639 1029 224 7634 1194 1124 724 210 223 20702 11922 287 1013 3003 1623 10247 5111 6904 266 304 1412 3157 509 31947 578 333 28330 4808 1579 803 32355 757 22385 441 25911 2144 1037 795 2494 581 207 6081 23131 12875 1074 1388 984 281 374 1013 817 657 386 1129 641 949 17904 360 1547 799 1153 972 607 354 1583 4211 7866 607 5374 1591 190 214 15798 5718 443 571 18940 1108 550 4117 1856.5300000000 101 4117 85 76 1855.7400000000 1856.9900000000 1.2500000000 303 8004 1.0000000000 1 1 1856.5300000000 198.2894736842 76 100 198.2894736842 False False 156 83 285 112 80 68 279 205 429 516 190 154 123 65 168 410 302 234 322 122 262 405 197 406 231 190 90 199 114 96 120 130 194 172 108 101 89 626 483 101 202 135 66 369 528 259 229 162 183 280 263 363 66 145 139 188 85 118 109 144 107 87 58 108 133 109 260 73 229 220 90 276 75 360 162 73 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 4118 1860.4200000000 101 4118 86 86 1859.8600000000 1861.1000000000 1.2400000000 304 2385 0.4844720496 11 161 1860.5200000000 17409.7724350565 86 100 3756.2093023255 False False 5182 859 357 386 590 1655 407 1707 509 5265 700 161 5999 814 826 495 18136 9242 147 620 2552 1161 8678 4030 5279 113 193 1068 2605 235 26922 395 142 23622 3893 1364 491 26409 404 18593 295 22880 1722 807 556 1691 358 74 4374 18365 12273 709 1139 734 170 178 579 590 405 203 704 417 649 14776 406 946 381 685 552 401 263 994 3452 5961 397 6159 914 121 123 12885 4421 475 374 15172 723 375 4119 1866.7000000000 101 4119 88 76 1865.6700000000 1868.2300000000 2.5600000000 305 2365 83.0000000000 1 1 1866.7000000000 1971.0263157894 76 100 1971.0263157894 False False 168 273 181 115 208 485 264 299 31644 121 254 269 163 86 186 126 254 310 288 127 174 169 303 27015 315 191 169 80 15986 105 150 153 346 505 146 220 605 125 350 101 330 192 214 160 146 503 299 82 208 118 238 326 614 136 84 309 180 309 71 199 196 72 91 21904 193 155 37515 244 143 359 345 108 83 420 109 114 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 4120 1871.1200000000 101 4120 31 30 1870.7600000000 1872.3700000000 1.6100000000 307 2280 0.6451612903 35 62 1872.0900000000 902.1110571688 30 100 727.1333333333 False False 107 73 73 67 4658 98 88 138 61 57 3185 2367 156 90 135 213 117 81 60 205 75 70 144 63 3747 100 5191 143 82 170 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 4121 1876.6800000000 101 4121 101 88 1873.9000000000 1877.6000000000 3.7000000000 308 3174 0.7454545454 16 55 1876.8000000000 20427.4401615024 88 100 3579.9772727272 False False 3088 945 700 415 784 1733 1385 2192 1036 11171 1464 123 5167 547 684 500 112 180 11019 8098 177 535 1309 1631 6197 7335 4618 185 702 793 4977 626 24983 1013 218 22428 2744 825 445 25586 326 18437 198 15189 2455 1476 349 2367 475 112 3696 14957 5638 420 1104 1048 107 210 995 866 526 124 390 1473 805 14944 276 1301 552 592 715 95 328 1869 7826 5956 1256 12362 1024 683 106 11888 3860 1525 327 13029 951 1160 4122 1881.8600000000 101 4122 94 87 1881.4000000000 1884.3500000000 2.9500000000 311 3064 0.4814814814 8 81 1881.8200000000 12828.7611607366 87 100 2287.0344827586 False False 7540 359 359 281 201 623 133 2105 1014 1560 1787 573 6875 802 394 534 410 431 15382 11825 462 610 2580 1829 4608 1211 2323 274 357 654 600 899 85 921 643 5940 1715 494 2625 375 554 335 1247 2863 1896 626 1384 320 195 2567 13976 15185 637 1107 313 511 559 419 284 433 445 475 78 1093 14131 384 528 480 1169 480 594 187 1068 1131 9432 63 1498 1311 53 632 10840 6382 1617 371 15609 791 326 4123 1886.9700000000 101 4123 28 23 1886.2000000000 1889.4200000000 3.2200000000 311 8005 1.0000000000 1 1 1886.9700000000 88.7391304347 23 83 88.7391304347 False False 65 90 132 83 226 62 78 67 103 53 84 72 113 124 65 71 59 67 112 61 89 89 76 4124 1893.6700000000 101 4124 79 76 1893.0100000000 1894.2400000000 1.2300000000 313 3300 1.3750000000 2 8 1893.6200000000 482.5597580350 76 100 489.3289473684 False False 2288 143 54 92 707 139 177 91 852 71 347 205 237 963 97 1053 876 98 225 231 594 970 194 65 439 269 64 1296 185 576 1120 564 134 909 322 709 87 4620 240 150 220 276 85 200 1168 3753 216 313 431 493 149 148 398 91 111 903 286 149 122 290 87 106 328 244 470 186 97 580 123 61 661 447 175 715 191 463 4125 1897.2900000000 101 4125 52 51 1896.6000000000 1897.7500000000 1.1500000000 314 3353 17.0000000000 1 1 1897.2900000000 656.5098039215 51 100 656.5098039215 False False 202 84 73 86 121 166 71 1309 81 632 1517 984 53 88 185 688 888 607 67 692 94 2901 129 2498 188 2972 2212 1408 105 253 435 1834 437 60 93 194 1903 109 66 218 861 782 112 1442 104 90 1339 433 1473 58 85 4126 1900.2400000000 101 4126 72 60 1898.6200000000 1901.8300000000 3.2100000000 314 8006 1.0000000000 1 1 1900.2400000000 109.7833333333 60 100 109.7833333333 False False 73 87 100 71 215 170 140 59 244 122 58 131 207 164 171 76 141 100 92 97 101 105 117 82 159 123 86 186 107 109 99 92 64 83 69 63 76 121 112 130 176 101 71 149 131 85 86 108 72 61 69 85 106 55 131 104 59 131 57 148 4127 1905.9200000000 101 4127 91 83 1904.7700000000 1906.9500000000 2.1800000000 315 8007 1.0000000000 1 1 1905.9200000000 284.5903614457 83 100 284.5903614457 False False 442 197 184 117 156 769 309 286 268 519 94 172 199 278 331 377 414 248 298 326 319 113 271 178 391 534 282 171 199 269 273 301 68 546 336 244 423 241 597 398 284 87 529 141 65 123 242 185 321 367 867 327 489 186 176 252 285 190 110 143 464 88 287 332 376 229 112 253 61 99 112 505 130 208 655 172 73 409 400 189 526 292 142 4128 1909.4600000000 101 4128 5 5 1909.0600000000 1909.7400000000 0.6800000000 315 3384 0.4444444444 4 36 1909.2200000000 534.4961493684 5 100 694.6000000000 False False 912 1361 465 218 517 4129 1911.4000000000 101 4129 7 7 1911.0500000000 1911.4900000000 0.4400000000 315 3383 1.0000000000 1 2 1911.3800000000 100.0000000000 7 100 136.1428571428 False False 277 108 104 69 178 132 85 4130 1914.9400000000 101 4130 80 62 1913.7600000000 1917.8800000000 4.1200000000 316 2693 0.3076923076 7 13 1914.9400000000 134.7406720919 62 100 248.8709677419 False False 65 215 113 140 223 112 2141 84 640 55 76 67 63 65 318 161 126 141 227 220 183 1166 90 73 751 92 131 92 154 71 64 264 60 104 97 156 63 191 102 442 108 102 103 73 147 349 129 584 64 264 141 81 93 108 1038 91 1750 194 125 79 142 67 4131 1920.9700000000 101 4131 74 61 1919.6500000000 1921.7100000000 2.0600000000 316 2736 5.0000000000 1 1 1920.9700000000 296.8360655737 61 100 296.8360655737 False False 896 57 316 187 80 65 66 224 110 162 298 661 293 71 215 115 448 273 74 235 640 377 473 291 566 115 378 2582 190 114 118 88 65 204 661 2632 112 200 153 143 75 58 216 124 57 361 228 82 108 100 60 98 56 120 75 411 163 110 505 78 74 4132 1927.9000000000 101 4132 49 47 1927.2500000000 1928.8200000000 1.5700000000 322 7987 1.0000000000 1 1 1927.9000000000 268.4680851063 47 100 268.4680851063 False False 814 131 58 356 161 91 116 140 367 230 82 275 353 81 156 162 445 190 445 254 273 93 252 1879 119 211 57 416 2037 63 90 57 98 60 216 134 92 57 71 52 127 447 211 114 125 266 94 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 4133 1932.7400000000 101 4133 82 82 1932.0700000000 1933.7300000000 1.6600000000 323 2972 0.4285714285 6 14 1932.7400000000 248.1856362053 82 100 546.0000000000 False False 893 502 574 153 386 1744 571 700 699 85 289 590 586 759 647 672 321 549 814 613 220 467 490 728 72 752 413 284 511 122 659 185 1306 916 460 765 560 1270 696 688 150 902 242 140 166 709 503 877 882 1220 631 1106 345 242 486 650 448 183 151 947 318 561 879 675 555 335 544 77 70 223 227 432 322 397 149 873 898 503 104 1071 585 283 4134 1935.2500000000 101 4134 5 5 1934.8900000000 1935.3000000000 0.4100000000 326 7986 1.0000000000 1 3 1935.0500000000 385.7247453580 5 100 463.8000000000 False False 509 398 279 462 671 4135 1937.2800000000 101 4135 9 8 1936.9900000000 1937.4600000000 0.4700000000 326 2816 0.2380952380 6 21 1937.3600000000 1134.6879606987 8 67 618.0000000000 False False 752 1089 240 460 412 1028 264 699 4136 1940.1300000000 101 4136 88 88 1939.6200000000 1940.7500000000 1.1300000000 326 2902 24.0000000000 1 1 1940.1300000000 4218.0000000000 88 100 4218.0000000000 False False 1454 1199 1204 6123 3410 2843 4422 6604 1954 2460 7170 6126 3802 2132 4438 611 1172 7381 9561 2732 1711 2123 6619 6360 10677 2545 12399 1187 2030 1120 582 1315 13764 322 2294 11113 908 5671 1141 20134 908 9705 989 12329 10867 6740 2330 8365 4499 3792 13545 8002 8845 1193 5808 353 4144 1529 10321 567 499 684 1217 2375 5262 2416 3923 1281 1154 3561 1267 1167 160 2962 573 1796 4133 2494 3031 1682 1935 6429 1775 5865 1309 10266 6070 254 4137 1946.0600000000 101 4137 96 86 1944.0500000000 1947.6700000000 3.6200000000 327 3007 0.4166666666 2 12 1946.2300000000 1457.0377045892 86 100 390.5348837209 False False 94 251 366 969 264 411 103 524 1754 937 1977 120 247 275 182 303 1070 270 163 578 195 307 154 146 1410 117 356 125 358 1022 182 152 59 238 94 117 125 61 277 113 200 94 1055 657 222 96 297 1467 182 131 142 275 84 201 886 506 526 138 588 185 288 117 353 106 289 675 185 160 198 284 106 60 1353 85 138 2597 174 106 322 161 100 594 146 188 197 206 4138 1950.3000000000 101 4138 34 28 1949.4800000000 1950.9900000000 1.5100000000 328 2993 2.0000000000 1 1 1950.3000000000 118.5714285714 28 83 118.5714285714 False False 135 272 66 90 54 70 66 152 93 99 201 96 185 75 118 91 171 78 134 294 93 125 62 95 105 57 131 112 4139 1953.4700000000 101 4139 11 8 1952.0800000000 1954.4300000000 2.3500000000 329 7988 1.0000000000 3 3 1953.4700000000 100.0000000000 8 83 352.7500000000 False False 303 109 788 356 769 364 69 64 4140 1959.9000000000 101 4140 89 88 1959.2600000000 1960.9200000000 1.6600000000 332 5915 1.5000000000 1 2 1959.9000000000 150.5685475892 88 100 571.1136363636 False False 384 223 367 981 369 998 307 319 500 1271 2175 427 298 480 568 256 701 396 2365 269 607 283 817 495 567 628 293 354 193 733 402 536 341 137 837 162 359 1029 212 368 556 203 275 473 3372 1983 616 325 413 673 337 292 1839 544 351 238 550 534 340 218 497 521 318 516 362 322 727 560 229 689 551 655 129 477 128 119 254 785 469 284 568 266 123 2239 224 321 486 300 4141 1964.6400000000 101 4141 36 30 1963.7100000000 1965.8900000000 2.1800000000 334 3704 2.0000000000 1 1 1964.6400000000 87.3000000000 30 100 87.3000000000 False False 66 66 131 108 75 80 143 85 65 153 55 67 64 82 126 57 73 98 68 98 98 141 72 97 68 78 72 65 60 108 4142 1972.8100000000 101 4142 17 14 1972.2300000000 1974.0700000000 1.8400000000 335 7837 0.3333333333 6 9 1972.9300000000 188.7117608402 14 100 142.2857142857 False False 160 60 94 107 208 67 68 107 319 113 299 192 85 113 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 4143 1978.6200000000 101 4143 89 83 1978.1000000000 1979.3700000000 1.2700000000 336 3716 0.7500000000 20 24 1978.6200000000 142.7293882857 83 100 283.3975903614 False False 179 315 182 397 171 298 225 344 299 67 301 536 242 157 177 90 272 412 366 358 557 138 415 340 663 343 424 126 120 185 640 100 383 535 126 199 268 961 268 511 87 436 410 212 124 280 174 313 394 371 314 316 245 135 361 571 468 125 147 88 219 207 243 385 86 229 279 200 192 104 260 248 159 379 111 439 323 169 165 80 446 243 95 4144 1984.1600000000 101 4144 5 5 1984.0000000000 1984.2500000000 0.2500000000 338 3740 0.9551282051 23 156 1984.1200000000 4246.5252499742 5 100 6092.8000000000 False False 8101 5774 3524 3780 9285 4145 1987.3500000000 101 4145 57 53 1985.9400000000 1987.9500000000 2.0100000000 338 3803 5.0000000000 1 1 1987.3500000000 214.6603773584 53 100 214.6603773584 False False 53 195 147 60 193 284 65 311 190 233 79 167 185 493 78 71 276 273 253 342 120 240 73 192 58 298 316 214 262 439 271 232 208 190 300 360 567 163 159 400 157 181 56 329 54 64 229 64 91 216 328 343 255 4146 1990.5200000000 101 4146 5 5 1990.3600000000 1990.7200000000 0.3600000000 339 6303 0.6250000000 4 8 1990.5200000000 135.8953861228 5 100 496.6000000000 False False 709 181 269 817 507 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 4147 1997.4200000000 101 4147 88 88 1996.9500000000 1998.8300000000 1.8800000000 341 3840 0.9240506329 24 79 1997.3400000000 494.2289695600 88 100 1168.0227272727 False False 325 636 1214 2355 1380 1230 617 1679 1744 2881 1291 4424 1316 590 985 104 990 3290 1230 819 1992 739 1549 1636 1368 1397 1656 1461 448 542 1310 1222 1226 194 1009 1020 241 579 650 2566 457 973 348 619 1963 980 473 1535 1270 2118 2177 1041 971 580 888 154 1833 2079 3227 112 452 309 360 1311 1342 1024 384 1426 606 672 830 462 89 1179 2968 887 705 2433 1955 552 1184 1052 438 429 546 2044 1308 136 4148 2003.1700000000 101 4148 40 35 2002.4900000000 2005.5000000000 3.0100000000 344 3918 4.0000000000 1 1 2003.1700000000 204.4285714285 35 100 204.4285714285 False False 77 504 71 58 913 97 58 223 587 126 92 228 67 108 182 268 80 63 108 84 63 774 88 128 182 493 273 315 102 138 84 206 120 76 119 4149 2008.3100000000 101 4149 9 9 2006.8900000000 2008.9400000000 2.0500000000 345 7991 1.0000000000 1 1 2008.3100000000 124.1111111111 9 83 124.1111111111 False False 68 177 277 60 102 96 56 178 103 4150 2013.8400000000 101 4150 20 19 2012.9700000000 2014.3400000000 1.3700000000 347 5471 0.2857142857 2 7 2013.9000000000 199.9738544720 19 100 153.9473684210 False False 66 131 82 461 50 73 63 319 182 137 84 150 69 96 81 215 465 123 78 4151 2023.2400000000 101 4151 14 12 2021.6100000000 2024.6400000000 3.0300000000 350 7990 1.0000000000 1 1 2023.2400000000 113.6666666666 12 80 113.6666666666 False False 58 281 79 93 68 64 56 61 52 62 319 171 4152 2027.8800000000 101 4152 16 15 2027.1300000000 2030.0000000000 2.8700000000 352 7994 1.0000000000 1 1 2027.8800000000 77.2666666666 15 60 77.2666666666 False False 61 160 73 87 60 56 52 79 68 77 68 79 85 85 69 4153 2034.1500000000 101 4153 5 5 2033.5800000000 2034.3200000000 0.7400000000 354 3412 0.6875000000 1 16 2033.9400000000 769.9804536432 5 100 1516.8000000000 False False 1893 462 701 2954 1574 4154 2043.2100000000 101 4154 11 6 2042.5700000000 2044.0400000000 1.4700000000 358 7992 1.0000000000 1 1 2043.2100000000 118.1666666666 6 80 118.1666666666 False False 140 59 145 186 67 112 4155 2045.9700000000 101 4155 97 84 2044.8500000000 2047.5100000000 2.6600000000 359 7993 1.0000000000 1 1 2045.9700000000 159.1904761904 84 100 159.1904761904 False False 182 148 58 124 106 273 136 153 176 784 104 208 183 145 112 150 112 163 204 112 125 148 85 146 97 589 92 128 189 340 142 208 112 119 126 97 286 232 98 160 155 184 62 99 161 101 72 60 91 152 62 202 159 72 68 150 86 129 66 119 94 148 149 143 199 101 140 74 64 149 140 120 461 86 106 769 209 125 84 98 129 62 211 109 4156 2051.7900000000 101 4156 11 10 2051.1500000000 2052.1700000000 1.0200000000 362 7995 0.7500000000 3 4 2051.7100000000 120.1372983818 10 83 101.2000000000 False False 68 121 132 74 66 175 160 84 65 67 4157 2064.8800000000 101 4157 16 12 2063.1900000000 2065.4700000000 2.2800000000 368 7996 0.3333333333 8 9 2065.0300000000 138.8007934858 12 83 110.5833333333 False False 157 92 240 77 103 85 52 155 106 63 135 62 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 4158 2079.0400000000 101 4158 88 88 2078.3900000000 2080.3600000000 1.9700000000 374 3443 0.7272727272 10 99 2079.0900000000 2198.1537324810 88 100 14448.0113636364 False False 5357 4845 36238 6914 52261 73439 6972 10844 71640 22114 7962 9493 5718 5001 61259 2190 6206 9804 11658 7925 7181 3452 10227 7616 10429 20422 11246 4513 2484 25852 20548 6771 12155 908 6646 12141 3746 8613 3576 18696 5276 8380 2085 10613 14410 6690 3937 8149 74401 5428 12808 9667 12030 5453 6678 1314 5718 6542 8432 1694 36182 4171 4697 2842 71653 8580 67241 54882 4093 6360 5665 2913 727 6671 7660 5586 9411 25614 10596 2387 5427 8355 3567 6121 1934 12406 69761 1156 4159 2091.7500000000 101 4159 91 85 2090.5900000000 2093.3700000000 2.7800000000 378 3592 10.0000000000 1 1 2091.7500000000 300.3647058823 85 100 300.3647058823 False False 202 257 174 205 203 240 287 302 292 1843 170 238 425 199 166 67 179 228 451 410 191 145 168 241 504 907 620 162 125 90 727 100 544 79 216 485 158 116 181 795 154 463 395 276 125 83 285 200 146 621 483 365 191 161 74 192 233 359 81 120 66 191 251 260 429 267 214 151 92 84 182 496 313 217 1881 199 114 188 472 205 72 83 720 214 71 4160 2098.3800000000 101 4160 5 5 2098.2600000000 2098.6000000000 0.3400000000 380 3665 2.0000000000 2 3 2098.3800000000 145.7442490267 5 100 265.8000000000 False False 246 259 154 190 480 4161 2113.1500000000 101 4161 93 86 2111.7400000000 2115.7800000000 4.0400000000 384 8037 0.6666666666 1 3 2113.0800000000 141.0214870459 86 100 366.5697674418 False False 476 318 259 69 806 416 527 591 726 229 716 91 514 273 447 516 440 632 645 197 306 534 188 427 106 566 250 252 116 515 239 125 483 96 442 334 311 374 199 727 676 132 374 451 665 83 417 446 103 562 249 670 390 144 298 242 229 237 297 221 359 459 76 329 594 390 358 131 122 405 512 405 453 178 448 774 702 214 347 391 102 273 51 670 107 311 4162 2121.3500000000 101 4162 15 13 2120.3300000000 2122.6000000000 2.2700000000 386 8039 1.0000000000 1 1 2121.3500000000 92.6153846153 13 83 92.6153846153 False False 93 77 87 148 110 142 86 63 68 72 102 87 69 4163 2123.8500000000 101 4163 7 5 2123.3700000000 2125.4000000000 2.0300000000 388 8038 1.0000000000 1 1 2123.8500000000 103.4000000000 5 50 103.4000000000 False False 92 56 138 88 143 4164 2136.0900000000 101 4164 83 77 2133.8300000000 2136.7900000000 2.9600000000 394 4445 2.3333333333 1 3 2136.1700000000 3018.1097332986 77 100 894.5844155844 False False 803 1109 178 1600 103 242 907 491 82 824 1961 1132 418 282 1350 1763 1720 1087 1410 223 612 732 2050 61 1272 1056 129 56 329 2043 1627 1608 549 386 1057 3005 1284 1605 184 1903 1392 836 296 796 194 1328 1235 1600 2013 1340 491 1409 1379 1607 114 177 1210 271 1140 229 344 1084 217 147 271 433 81 1103 154 166 1157 1500 548 751 143 2069 425 4165 2142.3400000000 101 4165 78 77 2140.9100000000 2144.4600000000 3.5500000000 395 4300 0.9328859060 8 149 2142.3100000000 35521.6515224396 77 100 28973.7272727273 False False 7385 44492 8442 71267 6444 16378 61 35170 24611 13091 86269 12325 6533 12837 57527 78076 23883 11113 59693 3695 20426 23956 88294 22432 42505 7202 11736 86596 72885 70775 5022 11701 44296 100036 57456 73443 2410 80563 25387 13985 4017 33143 10463 56267 22114 21145 27057 59347 24639 57 57394 60264 71903 65 7583 5362 54711 15887 11423 11396 17324 47842 7552 1784 3902 16431 9470 3282 68 48023 16051 4910 11591 2054 26278 19724 56 4166 2150.8400000000 101 4166 44 43 2150.1600000000 2152.5400000000 2.3800000000 398 8036 1.0000000000 1 1 2150.8400000000 229.5348837209 43 100 229.5348837209 False False 281 82 188 115 82 430 86 605 375 83 102 94 253 65 257 232 196 190 88 123 350 192 216 139 90 81 83 269 656 748 133 59 114 297 140 62 168 373 90 109 592 215 767 4167 2159.0700000000 101 4167 79 66 2157.9500000000 2160.1900000000 2.2400000000 400 4271 0.1739130434 9 46 2159.0800000000 1228.1633743142 66 100 303.1212121212 False False 489 150 284 80 65 190 80 199 399 599 128 74 229 357 1251 649 230 73 196 183 278 343 339 71 275 259 213 343 164 148 433 157 238 291 420 256 56 184 233 378 933 1449 159 152 238 246 377 62 195 80 668 76 97 126 108 86 98 672 128 227 822 339 250 68 1299 67 4168 2163.8800000000 101 4168 23 21 2163.3900000000 2167.2100000000 3.8200000000 401 8043 1.0000000000 1 1 2163.8800000000 71.5238095238 21 100 71.5238095238 False False 64 87 54 88 66 67 91 68 66 76 76 70 65 70 87 66 69 77 58 78 59 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 4169 2171.9500000000 101 4169 89 86 2171.0700000000 2174.1300000000 3.0600000000 401 4250 0.6000000000 1 10 2171.6800000000 1004.7039030112 86 100 981.7325581395 False False 552 246 503 661 482 1188 846 1947 552 3525 1054 843 1298 1440 89 221 521 1144 899 434 1022 1277 2332 919 128 5704 205 291 245 96 400 662 110 433 1148 368 1558 342 1560 338 896 524 987 6044 5479 999 912 1102 1000 5098 1026 1431 304 1359 75 732 541 1051 283 149 256 821 977 956 893 569 397 418 225 461 59 236 72 934 255 188 490 413 675 673 464 3430 541 1094 1185 172 4170 2181.2800000000 101 4170 57 53 2180.4800000000 2181.8200000000 1.3400000000 402 4512 1.3333333333 2 3 2181.2500000000 106.5738808777 53 100 195.1886792452 False False 147 140 86 121 248 171 230 115 130 150 434 202 123 82 141 101 330 338 98 264 196 185 119 134 163 507 170 237 280 427 253 59 113 120 354 348 425 202 73 122 172 131 155 173 148 68 86 139 85 299 112 206 433 4171 2189.4200000000 101 4171 9 8 2188.6400000000 2190.5500000000 1.9100000000 407 8044 1.0000000000 1 1 2189.4200000000 86.5000000000 8 33 86.5000000000 False False 142 60 124 101 71 58 61 75 4172 2192.9800000000 101 4172 32 24 2191.3400000000 2195.4200000000 4.0800000000 409 6320 0.3750000000 8 8 2192.6400000000 222.6112952322 24 100 154.3333333333 False False 93 101 243 80 106 59 51 75 84 525 75 891 84 86 67 86 77 60 130 80 69 113 79 390 4173 2200.1400000000 101 4173 92 86 2198.9700000000 2200.7200000000 1.7500000000 411 8040 1.0000000000 1 1 2200.1400000000 169.9767441860 86 100 169.9767441860 False False 188 140 122 78 229 144 187 210 168 154 249 224 225 71 112 191 183 466 327 175 91 180 143 232 102 143 273 123 154 96 90 170 160 138 110 102 132 407 245 158 119 188 361 168 59 121 142 98 89 262 351 503 172 116 53 131 205 142 86 75 126 169 60 62 155 315 137 117 152 97 116 141 85 77 218 139 219 179 94 156 280 130 128 82 535 116 4174 2206.9200000000 101 4174 8 7 2206.4100000000 2208.6000000000 2.1900000000 415 8042 1.0000000000 1 1 2206.9200000000 65.8571428571 7 33 65.8571428571 False False 71 82 73 56 62 56 61 4175 2215.9000000000 101 4175 7 6 2214.3800000000 2216.6200000000 2.2400000000 418 8041 1.0000000000 1 1 2215.9000000000 144.1666666666 6 60 144.1666666666 False False 67 288 65 63 62 320 4176 2221.7000000000 101 4176 10 8 2221.4100000000 2222.4000000000 0.9900000000 419 8046 1.0000000000 1 1 2221.7000000000 79.2500000000 8 83 79.2500000000 False False 88 92 80 56 70 66 79 103 4177 2224.9800000000 101 4177 61 58 2224.5100000000 2226.3200000000 1.8100000000 420 4490 0.9230769230 9 13 2224.9400000000 154.3482718089 58 100 298.0344827586 False False 220 229 295 215 357 411 330 183 243 355 629 325 281 123 232 170 485 492 174 428 354 347 155 202 184 757 257 341 63 424 566 377 135 137 286 523 575 677 257 92 283 253 325 277 340 234 96 70 118 103 255 124 232 464 173 296 78 679 4178 2231.9000000000 101 4178 58 54 2230.8600000000 2232.8200000000 1.9600000000 423 4476 0.6000000000 7 10 2231.8600000000 314.9619306288 54 100 174.1666666666 False False 159 103 148 133 171 238 237 105 135 186 461 218 150 67 132 108 201 279 81 173 188 120 107 113 85 326 109 129 156 314 214 96 112 143 248 354 498 107 60 152 132 182 99 190 102 60 92 192 88 106 321 110 177 438 4179 2244.7400000000 101 4179 92 89 2241.2900000000 2245.7300000000 4.4400000000 427 4032 5.0000000000 1 1 2244.7400000000 458.8426966292 89 100 458.8426966292 False False 278 443 383 1368 293 532 174 629 767 92 402 1176 430 256 524 227 767 1306 527 400 1003 249 651 455 801 128 507 713 60 291 269 697 64 999 581 271 338 361 897 354 643 236 678 463 369 93 240 628 330 1148 529 489 548 514 318 227 1202 1023 1552 168 220 225 377 99 484 446 336 72 537 413 424 259 196 71 293 208 462 106 80 375 152 725 427 221 362 119 488 466 133 4180 2258.5400000000 101 4180 39 32 2257.4300000000 2260.1100000000 2.6800000000 431 8045 1.0000000000 1 2 2258.2300000000 127.8310998642 32 100 84.8125000000 False False 52 68 70 86 92 95 68 58 54 64 62 104 124 89 115 135 72 65 167 79 137 58 75 67 101 122 71 58 66 62 101 77 4181 2265.1900000000 101 4181 46 42 2263.8200000000 2266.0800000000 2.2600000000 432 3947 5.0000000000 1 1 2265.1900000000 160.6428571428 42 100 160.6428571428 False False 108 63 93 213 70 207 76 158 423 153 108 85 161 349 52 128 60 125 67 111 237 54 125 64 124 362 214 63 328 364 386 65 56 69 78 184 77 129 66 295 199 398 4182 2273.0200000000 101 4182 76 67 2272.1700000000 2274.3100000000 2.1400000000 435 5514 3.0000000000 1 1 2273.0200000000 166.5522388059 67 100 166.5522388059 False False 87 79 160 100 93 116 207 117 313 203 113 148 117 95 200 171 116 122 113 204 205 228 526 95 117 207 105 174 190 318 84 202 102 174 560 400 110 220 60 150 469 176 230 106 135 131 138 207 63 82 88 104 142 83 150 100 166 96 122 107 72 152 113 144 331 241 110 4183 2286.1700000000 101 4183 61 61 2284.7100000000 2288.8100000000 4.1000000000 438 4067 0.9178082191 7 146 2286.2100000000 9282.3105587832 61 100 42775.6065573770 False False 44640 27703 39772 39610 62193 56848 67657 34384 30079 50320 72170 63173 33528 18633 47894 37834 76634 75409 22968 8538 70855 42958 55132 28241 32036 28833 83212 38819 58425 11619 66064 80154 66706 19648 28388 35471 77708 77558 76970 39343 14786 34054 33418 46161 179 6956 34044 62062 31498 20210 10986 19814 17431 55070 21582 27389 77616 27981 55413 9628 74907 4184 2291.6200000000 101 4184 90 88 2289.6200000000 2295.1700000000 5.5500000000 438 4062 0.8023255813 9 86 2291.2600000000 26040.3160364227 88 100 5632.2954545454 False False 8024 3094 171 4300 194 458 416 4722 375 1845 9158 6487 16149 3872 202 425 2966 5311 33071 12574 3448 1886 5735 4336 12230 774 15960 2309 252 229 482 928 9409 236 4730 7753 5076 3541 3312 20274 4282 7580 1267 8926 18898 10109 2060 2936 251 3751 16335 28357 36708 4295 1546 328 3714 3904 4886 349 142 658 3858 311 271 13383 173 218 3450 2220 1075 1913 187 1608 549 10330 341 1169 2335 256 2948 20628 4881 7435 1128 36361 199 419 4185 2302.2800000000 101 4185 101 80 2301.1600000000 2305.8800000000 4.7200000000 440 4691 23.0000000000 1 1 2302.2800000000 1013.0000000000 80 100 1013.0000000000 False False 1959 291 147 353 231 374 215 2470 631 563 3514 303 129 286 447 6868 3226 273 160 394 298 889 1514 1027 175 76 1201 141 820 119 363 569 1275 295 274 1332 331 643 144 749 1241 711 188 254 93 295 885 5747 7894 257 172 98 329 277 397 78 92 279 93 111 3109 249 277 174 70 180 73 153 1557 2777 2653 235 61 273 4916 1268 574 83 7654 144 4186 2309.1300000000 101 4186 7 7 2308.3000000000 2310.0500000000 1.7500000000 445 8049 1.0000000000 1 1 2309.1300000000 83.2857142857 7 60 83.2857142857 False False 97 74 55 64 71 117 105 4187 2327.0500000000 101 4187 21 17 2325.9200000000 2328.7200000000 2.8000000000 450 6658 0.3333333333 2 9 2326.7000000000 337.6650797709 17 100 198.0000000000 False False 64 70 585 100 336 128 285 62 92 70 113 94 391 119 647 87 123 4188 2336.0000000000 101 4188 14 11 2334.8600000000 2337.3400000000 2.4800000000 454 8047 1.0000000000 1 1 2336.0000000000 72.8181818181 11 80 72.8181818181 False False 63 60 98 57 69 52 82 52 74 86 108 4189 2341.9300000000 101 4189 5 5 2341.7800000000 2342.3800000000 0.6000000000 457 4621 0.8333333333 12 48 2341.8200000000 739.8788857869 5 100 991.4000000000 False False 1190 976 547 766 1478 4190 2348.2900000000 101 4190 9 7 2346.9500000000 2349.6700000000 2.7200000000 460 8048 1.0000000000 1 1 2348.2900000000 111.1428571428 7 60 111.1428571428 False False 201 84 141 94 111 66 81 4191 2352.5000000000 101 4191 67 60 2351.0700000000 2354.2800000000 3.2100000000 462 5637 4.0000000000 1 1 2352.5000000000 175.4333333333 60 100 175.4333333333 False False 115 101 68 140 565 159 131 163 128 92 146 356 228 157 106 115 196 395 233 99 253 250 121 147 126 78 112 241 114 193 207 241 154 102 117 124 269 293 316 84 65 85 123 105 130 209 85 89 102 60 318 144 692 95 79 213 101 135 398 63 4192 2359.5700000000 101 4192 83 83 2359.0200000000 2360.2200000000 1.2000000000 463 4760 0.8135593220 6 59 2359.5600000000 1151.3319659155 83 100 1830.2048192771 False False 2590 840 779 2729 828 2295 1522 2648 2044 1249 2514 3605 1187 1548 2295 2921 2600 3575 2750 2547 589 3804 2135 2335 1649 1707 1129 1339 907 1787 946 2806 1289 1466 2078 804 3257 1202 1548 494 2150 2943 1129 665 1782 1041 1410 2424 3152 5385 1727 1637 1434 1922 2203 2341 1577 960 945 1229 1727 1094 2731 980 1424 1140 1888 1143 927 871 1873 1861 1406 2113 1282 1401 2947 1292 939 305 4934 1329 1907 4193 2369.3500000000 101 4193 5 5 2369.2800000000 2369.4300000000 0.1500000000 466 4738 0.7195121951 29 82 2369.3500000000 394.8887504556 5 100 618.6000000000 False False 806 560 435 219 1073 4194 2371.7100000000 101 4194 8 6 2371.4100000000 2372.9600000000 1.5500000000 467 8013 0.2500000000 5 12 2371.7500000000 133.9938224844 6 67 107.0000000000 False False 77 70 170 158 79 88 4195 2376.3300000000 101 4195 6 5 2376.0400000000 2377.2600000000 1.2200000000 469 8011 1.0000000000 1 1 2376.3300000000 171.4000000000 5 100 171.4000000000 False False 265 73 101 127 291 4196 2387.9700000000 101 4196 49 39 2386.5500000000 2391.3000000000 4.7500000000 473 8010 1.0000000000 1 2 2387.8500000000 112.5238269293 39 100 86.9743589743 False False 106 62 84 75 182 54 104 73 83 80 65 73 64 71 90 77 68 69 51 82 81 56 156 130 81 81 86 56 90 101 138 58 174 66 118 85 68 77 77 4197 2406.9500000000 101 4197 29 20 2405.4100000000 2409.2700000000 3.8600000000 481 8009 1.0000000000 1 1 2406.9500000000 290.4500000000 20 100 290.4500000000 False False 103 891 106 93 91 66 130 63 1104 78 567 71 101 96 118 82 669 64 1214 102 4198 2411.8200000000 101 4198 84 76 2410.5500000000 2416.0500000000 5.5000000000 481 4585 16.0000000000 1 1 2411.8200000000 245.1710526315 76 100 245.1710526315 False False 60 251 97 117 89 134 83 1937 202 298 182 128 98 62 171 246 189 156 202 88 191 220 120 1003 414 113 658 76 168 135 109 192 97 165 149 308 75 225 195 467 402 106 132 145 80 142 143 254 279 348 152 55 179 203 276 286 69 65 188 73 164 64 86 79 107 837 138 2149 144 262 235 89 251 62 320 199 4199 2419.9200000000 101 4199 5 5 2419.1800000000 2420.9400000000 1.7600000000 484 8008 1.0000000000 1 1 2419.9200000000 178.2000000000 5 100 178.2000000000 False False 275 140 85 115 276 4200 2438.1200000000 101 4200 16 5 2435.6100000000 2440.8800000000 5.2700000000 489 8022 1.0000000000 1 1 2438.1200000000 172.0000000000 5 100 172.0000000000 False False 373 128 106 112 141 4201 2445.1800000000 101 4201 31 17 2441.7600000000 2450.1000000000 8.3400000000 491 8021 1.0000000000 1 1 2445.1800000000 113.4705882352 17 100 113.4705882352 False False 76 94 210 55 234 145 52 59 63 63 66 83 85 133 53 373 85 4202 2453.0200000000 101 4202 11 6 2451.0100000000 2454.2300000000 3.2200000000 491 8020 1.0000000000 1 1 2453.0200000000 102.3333333333 6 80 102.3333333333 False False 141 142 73 63 130 65 4203 2458.5100000000 101 4203 5 5 2457.6300000000 2458.9600000000 1.3300000000 492 5576 2.0000000000 2 4 2458.3900000000 868.4459305935 5 100 1269.6000000000 False False 1401 1388 712 685 2162 4204 2471.7200000000 101 4204 7 5 2470.5700000000 2471.9100000000 1.3400000000 497 6334 0.4000000000 3 5 2471.5300000000 116.2100294812 5 100 287.4000000000 False False 499 212 160 86 480 4205 2481.2400000000 101 4205 59 52 2480.2600000000 2482.2200000000 1.9600000000 501 8019 1.0000000000 1 1 2481.2400000000 90.5384615384 52 100 90.5384615384 False False 68 69 86 127 77 80 105 93 88 112 117 58 64 132 123 101 142 130 60 89 64 59 70 60 137 106 59 173 110 86 60 77 131 116 127 68 61 71 71 90 77 108 73 83 67 64 65 68 95 80 134 77 4206 2494.0800000000 101 4206 8 7 2493.2600000000 2494.6300000000 1.3700000000 505 8018 1.0000000000 1 1 2494.0800000000 115.1428571428 7 60 115.1428571428 False False 56 201 56 62 186 86 159 4207 2497.0100000000 101 4207 16 15 2495.6800000000 2497.6600000000 1.9800000000 506 7113 0.6666666666 2 3 2497.0100000000 179.2830098650 15 100 225.0666666666 False False 144 205 448 72 267 156 68 133 326 51 81 425 433 167 400 4208 2515.8700000000 101 4208 24 22 2514.5800000000 2517.1000000000 2.5200000000 510 4608 0.2187500000 6 32 2515.3500000000 427.8884270918 22 83 199.6363636363 False False 123 519 389 140 310 71 74 333 92 63 299 113 395 59 94 97 62 96 435 147 327 154 4209 2540.7900000000 101 4209 8 8 2540.1900000000 2541.3600000000 1.1700000000 515 8026 1.0000000000 1 1 2540.7900000000 171.3750000000 8 60 171.3750000000 False False 59 682 85 75 58 71 61 280 4210 2550.8100000000 101 4210 27 27 2550.1800000000 2551.3200000000 1.1400000000 517 6957 0.1875000000 4 16 2550.7700000000 359.6446270445 27 100 241.5925925925 False False 222 267 298 299 237 457 156 283 196 321 211 166 443 191 242 161 73 56 250 73 192 284 524 346 152 176 247 4211 2561.0700000000 101 4211 28 26 2559.9600000000 2562.3000000000 2.3400000000 520 8025 1.0000000000 1 1 2561.0700000000 123.2692307692 26 100 123.2692307692 False False 123 213 92 170 88 150 66 66 67 122 140 87 60 130 110 91 77 115 152 231 60 227 135 125 100 208 4212 2571.9400000000 101 4212 74 63 2570.0400000000 2572.9000000000 2.8600000000 524 8024 1.0000000000 1 1 2571.9400000000 135.2857142857 63 100 135.2857142857 False False 94 116 189 132 377 169 311 327 95 106 114 139 60 105 139 106 172 254 90 152 142 109 127 81 105 68 100 167 93 96 89 61 77 191 179 217 143 79 110 145 66 56 74 68 174 196 199 123 281 90 180 147 110 84 68 70 228 82 121 53 115 243 69 4213 2577.4900000000 101 4213 11 11 2577.1600000000 2579.0000000000 1.8400000000 525 7613 0.3750000000 5 8 2577.6400000000 143.4888046847 11 83 128.9090909090 False False 187 228 118 95 107 93 118 70 171 175 56 4214 2581.2200000000 101 4214 18 13 2580.7000000000 2582.4000000000 1.7000000000 526 8023 1.0000000000 1 1 2581.2200000000 74.8461538461 13 67 74.8461538461 False False 62 71 87 73 68 78 61 83 102 58 107 62 61 4215 2605.1700000000 101 4215 101 94 2603.2000000000 2607.5700000000 4.3700000000 530 6163 0.8571428571 7 7 2605.1700000000 100.0000000000 94 100 333.2234042553 False False 480 329 118 224 122 793 608 409 394 720 196 712 142 450 399 401 422 269 455 722 268 354 617 226 322 438 241 262 182 181 671 175 108 234 80 474 238 176 286 149 772 759 186 421 347 781 168 157 293 262 120 82 169 594 235 751 353 147 455 111 363 222 246 371 162 335 300 68 227 368 450 451 163 304 133 133 400 300 77 197 276 225 284 595 736 569 347 246 87 205 100 703 227 243 4216 2621.5400000000 101 4216 100 88 2619.3900000000 2625.0200000000 5.6300000000 531 5034 11.0000000000 1 9 2621.2100000000 3721.5913313245 88 100 25730.9431818182 False False 24767 21752 12955 26706 24520 36894 39565 37380 30838 4574 38659 23758 33772 26551 35970 15157 17206 33865 40213 34490 27227 13771 41524 38117 40560 3070 34615 15200 25794 20098 2285 11445 43975 6779 26547 41998 15521 35752 14385 28741 25650 40072 8463 40906 30077 40841 15932 34816 30558 27850 34937 40421 39933 23798 30444 9414 38056 23272 28460 11511 11025 12382 18780 36057 40847 36060 35776 27123 15015 19923 15608 11857 3959 19020 3013 28622 41886 6664 30373 26703 21686 37630 14670 35860 7328 38476 36893 8680 4217 2627.8600000000 101 4217 22 22 2627.1200000000 2629.9600000000 2.8400000000 533 8034 0.6000000000 2 5 2627.6900000000 490.9208605199 22 100 370.0909090909 False False 443 62 792 848 116 553 826 428 328 105 69 73 77 108 505 147 1127 388 63 430 579 75 4218 2631.8200000000 101 4218 8 8 2631.1400000000 2632.3700000000 1.2300000000 534 8030 1.0000000000 1 1 2631.8200000000 82.8750000000 8 60 82.8750000000 False False 76 61 69 83 88 58 157 71 4219 2634.5900000000 101 4219 11 9 2633.5100000000 2636.7800000000 3.2700000000 535 8031 1.0000000000 1 1 2634.5900000000 66.6666666666 9 50 66.6666666666 False False 85 66 64 86 69 57 58 53 62 4220 2640.9500000000 101 4220 15 14 2639.8100000000 2642.2100000000 2.4000000000 538 8028 1.0000000000 1 1 2640.9500000000 68.5000000000 14 67 68.5000000000 False False 71 54 69 87 58 57 75 88 60 74 68 73 63 62 4221 2651.6600000000 101 4221 35 30 2650.7800000000 2654.4700000000 3.6900000000 542 8029 0.5000000000 3 4 2651.7300000000 130.7850634440 30 100 178.1333333333 False False 136 202 58 60 213 109 198 199 222 57 141 215 150 255 140 498 132 261 218 73 285 60 166 210 232 292 109 146 165 142 4222 2663.3600000000 101 4222 14 12 2661.8400000000 2664.7800000000 2.9400000000 545 8027 1.0000000000 1 1 2663.3600000000 77.3333333333 12 33 77.3333333333 False False 84 65 60 87 62 84 94 110 63 89 59 71 4223 2668.2000000000 101 4223 28 23 2667.2900000000 2669.4200000000 2.1300000000 546 4948 11.5000000000 1 2 2668.3200000000 358.0662938629 23 100 230.3043478260 False False 69 378 63 314 176 354 177 120 190 114 408 143 106 116 144 553 56 693 143 691 56 97 136 4224 2692.5400000000 101 4224 39 31 2691.3400000000 2694.6600000000 3.3200000000 554 6166 0.5714285714 1 7 2692.4000000000 206.7253530124 31 100 159.1612903225 False False 161 223 99 245 103 115 231 126 59 77 180 97 82 334 93 181 99 85 137 231 167 438 117 333 56 109 68 387 75 157 69 4225 2701.0700000000 101 4225 33 31 2699.8200000000 2702.4800000000 2.6600000000 556 4893 3.0000000000 1 1 2701.0700000000 366.2580645161 31 100 366.2580645161 False False 250 523 450 377 369 516 281 147 284 300 472 343 248 571 237 372 237 78 70 404 107 252 437 652 623 187 279 65 1836 51 336 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 4226 2716.6600000000 101 4226 8 8 2715.5800000000 2717.2300000000 1.6500000000 561 4902 0.8550724637 26 138 2716.5000000000 2471.6861019880 8 100 1206.3750000000 False False 79 1816 1255 1447 51 68 903 4032 4227 2722.0200000000 101 4227 84 70 2720.7900000000 2724.3000000000 3.5100000000 562 4840 18.5000000000 1 2 2721.9200000000 103.2836287275 70 100 363.8571428571 False False 144 227 112 117 200 176 91 3277 131 219 59 126 134 125 239 108 157 53 169 204 366 2087 322 98 109 1756 412 59 111 325 121 95 594 129 328 371 337 196 108 123 197 304 86 90 159 111 94 169 126 195 93 122 80 169 124 71 128 66 2173 68 142 5796 71 81 82 70 143 104 155 86 4228 2733.4400000000 101 4228 35 31 2732.1200000000 2734.1200000000 2.0000000000 565 4814 3.0000000000 1 1 2733.4400000000 158.0645161290 31 100 158.0645161290 False False 131 72 94 159 205 63 165 545 65 75 61 58 90 58 64 71 79 92 78 105 125 83 493 540 133 178 57 175 310 401 75 4229 2738.9600000000 101 4229 42 40 2737.7100000000 2741.1500000000 3.4400000000 566 8073 0.6666666666 2 3 2738.7400000000 199.5216450820 40 100 217.7500000000 False False 309 357 73 108 54 273 73 177 228 61 337 78 54 313 126 167 257 290 305 274 582 249 377 256 65 70 432 92 266 369 431 457 217 104 254 65 88 91 269 62 4230 2742.2900000000 101 4230 5 5 2742.0700000000 2742.9000000000 0.8300000000 567 4866 0.7727272727 24 44 2742.4400000000 459.5347526494 5 100 488.8000000000 False False 431 313 387 257 1056 4231 2751.4900000000 101 4231 7 7 2751.0800000000 2751.9100000000 0.8300000000 568 8074 1.0000000000 1 1 2751.4900000000 72.4285714285 7 67 72.4285714285 False False 52 60 53 64 70 80 128 4232 2757.2300000000 101 4232 21 17 2755.3300000000 2758.0800000000 2.7500000000 570 8069 1.0000000000 2 3 2757.2300000000 146.7251203014 17 60 84.4117647058 False False 101 81 53 55 53 94 79 74 54 81 98 99 100 173 88 57 95 4233 2767.2900000000 101 4233 7 6 2766.6400000000 2767.9600000000 1.3200000000 572 8071 1.0000000000 1 1 2767.2900000000 91.5000000000 6 67 91.5000000000 False False 60 97 124 139 54 75 4234 2770.5600000000 101 4234 7 5 2769.5200000000 2771.0400000000 1.5200000000 572 8072 1.0000000000 1 1 2770.5600000000 103.0000000000 5 80 103.0000000000 False False 101 77 62 92 183 4235 2790.2500000000 101 4235 98 93 2787.3800000000 2794.6100000000 7.2300000000 576 5252 0.8750000000 7 8 2790.0800000000 154.0475818782 93 100 530.3333333333 False False 865 426 156 293 1371 813 709 663 1502 183 1145 262 686 705 697 631 365 641 1126 370 665 1032 390 385 674 370 483 170 165 1083 268 232 290 189 749 298 189 455 241 1472 1200 242 642 445 1384 271 260 378 326 241 153 271 1074 317 1298 570 184 696 146 624 449 324 544 149 557 371 135 287 483 845 665 220 458 238 223 607 354 122 291 511 366 363 1287 1247 698 481 337 146 389 192 1288 322 241 4236 2800.6900000000 101 4236 51 44 2798.6600000000 2803.1900000000 4.5300000000 578 7914 0.5555555555 3 9 2802.3400000000 1104.7147276737 44 100 382.9772727272 False False 414 1009 99 81 65 800 61 51 67 739 591 71 99 960 66 416 302 914 343 404 836 441 441 338 115 1074 63 72 106 496 58 856 1334 1120 339 63 73 54 410 79 99 681 96 55 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 4237 2806.8800000000 101 4237 6 6 2806.0600000000 2807.3700000000 1.3100000000 579 5267 0.7272727272 20 55 2807.0300000000 441.6015573119 6 100 864.1666666666 False False 1338 631 592 59 708 1857 4238 2809.7800000000 101 4238 40 33 2808.4100000000 2813.3000000000 4.8900000000 579 5295 4.0000000000 1 1 2809.7800000000 266.2727272727 33 100 266.2727272727 False False 237 336 73 65 418 150 305 371 52 361 127 134 310 302 376 250 773 264 530 272 147 87 443 112 213 375 425 444 197 55 265 61 257 4239 2832.9800000000 101 4239 5 5 2832.5500000000 2833.3600000000 0.8100000000 585 5158 0.8395061728 14 162 2833.0900000000 5384.9851644050 5 100 8323.4000000000 False False 8245 4309 6350 4124 18589 4240 2851.9700000000 101 4240 7 6 2851.4600000000 2853.4200000000 1.9600000000 589 8081 1.0000000000 1 1 2851.9700000000 75.3333333333 6 50 75.3333333333 False False 58 100 91 73 62 68 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 4241 2866.1400000000 101 4241 6 6 2865.9600000000 2866.7000000000 0.7400000000 593 5203 0.7200000000 10 75 2866.2700000000 1155.3688712481 6 100 1154.8333333333 False False 1378 691 929 57 753 3121 4242 2887.9900000000 101 4242 13 12 2887.2000000000 2888.5700000000 1.3700000000 597 8083 1.0000000000 1 1 2887.9900000000 79.1666666666 12 67 79.1666666666 False False 66 100 108 63 69 60 109 86 64 95 54 76 4243 2914.2900000000 101 4243 18 16 2913.3200000000 2915.1200000000 1.8000000000 602 8082 0.6666666666 3 3 2914.0200000000 100.0000000000 16 67 75.4375000000 False False 60 82 81 54 59 91 132 86 74 65 83 73 59 76 59 73 4244 2936.4900000000 101 4244 23 23 2935.4100000000 2937.4900000000 2.0800000000 604 7139 3.0000000000 1 1 2936.4900000000 471.5217391304 23 100 471.5217391304 False False 385 503 594 267 266 524 325 176 541 309 441 913 405 516 283 802 431 643 725 702 284 353 457 4245 2963.3400000000 101 4245 14 13 2962.8500000000 2964.4900000000 1.6400000000 612 6143 0.7500000000 2 4 2963.3400000000 100.9104315424 13 83 83.0000000000 False False 93 94 67 64 78 108 54 95 137 59 65 76 89 4246 3085.8600000000 101 4246 80 75 3083.8200000000 3088.9000000000 5.0800000000 638 5230 4.0000000000 2 2 3085.7500000000 100.0000000000 75 100 224.0666666666 False False 355 129 92 206 54 355 557 191 229 57 52 445 276 71 236 480 299 210 383 394 515 93 263 195 78 162 127 90 168 77 73 232 481 145 83 88 79 263 149 132 177 256 136 83 159 279 192 295 471 202 80 322 230 505 313 327 99 290 166 568 126 182 117 77 145 336 155 215 225 278 152 113 447 246 277 4247 3199.9200000000 101 4247 6 6 3199.4900000000 3200.1900000000 0.7000000000 663 8084 1.0000000000 1 1 3199.9200000000 71.6666666666 6 33 71.6666666666 False False 74 73 62 67 81 73 4248 3346.4600000000 101 4248 57 50 3343.9000000000 3349.2300000000 5.3300000000 697 5132 0.2878787878 25 66 3346.2800000000 1209.1887988882 50 100 315.0200000000 False False 86 65 286 65 261 71 72 120 1401 504 369 79 227 246 671 95 315 120 94 335 233 55 727 70 287 87 66 199 108 194 301 120 109 385 148 700 822 292 379 408 95 226 497 79 2504 184 260 68 559 107 4249 3600.0000000000 101 4249 8 8 3598.6400000000 3600.1900000000 1.5500000000 769 5671 1.5000000000 2 2 3600.0000000000 100.0000000000 8 33 81.8750000000 False False 111 106 54 86 53 72 82 91 4250 984.5000000000 102 4250 7 7 984.2100000000 985.1800000000 0.9700000000 1 8076 1.0000000000 1 1 984.5000000000 80.4285714285 7 33 80.4285714285 False False 68 57 83 73 77 143 62 4251 988.7400000000 102 4251 61 53 987.5800000000 989.8800000000 2.3000000000 1 8075 1.0000000000 1 1 988.7400000000 129.0377358490 53 100 129.0377358490 False False 161 138 135 133 67 60 204 132 82 173 142 107 81 161 249 63 75 56 233 103 76 97 80 71 83 75 179 91 152 76 166 212 176 157 59 71 117 86 199 281 137 163 175 71 66 81 212 134 122 111 302 155 51 4252 994.4700000000 102 4252 6 6 993.9400000000 994.7000000000 0.7600000000 5 8078 1.0000000000 1 1 994.4700000000 64.6666666666 6 33 64.6666666666 False False 81 69 69 53 57 59 4253 1002.8500000000 102 4253 236 94 998.4500000000 1006.4500000000 8.0000000000 7 8077 1.0000000000 1 1 1002.8500000000 1703.2340425531 94 100 1703.2340425531 False False 1003 1487 1074 1693 1163 2490 1182 1640 1544 8795 1620 4648 1241 1639 1340 1308 1803 1162 2279 2741 1411 1144 1961 1654 3171 3203 2284 2300 1051 1329 1374 1318 1212 668 1076 1432 1574 835 2371 943 2624 2795 1730 1193 876 3165 1241 1495 1231 948 987 1579 1041 3769 2115 3624 597 863 1065 1076 1239 1573 1754 1114 751 1259 1336 1130 2263 1771 1905 1041 1393 1597 890 765 929 1481 993 725 2425 994 2060 502 2810 1826 2005 982 1177 1554 1138 4485 3302 758 4254 1009.3600000000 102 4254 21 15 1007.3200000000 1010.5000000000 3.1800000000 9 8080 1.0000000000 1 1 1009.3600000000 79.2666666666 15 100 79.2666666666 False False 95 97 69 89 71 85 60 83 72 51 60 121 61 94 81 4255 1011.9500000000 102 4255 5 5 1011.5100000000 1012.3600000000 0.8500000000 10 8079 1.0000000000 1 1 1011.9500000000 80.6000000000 5 40 80.6000000000 False False 78 68 67 113 77 4256 1017.5800000000 102 4256 94 94 1017.1700000000 1017.9800000000 0.8100000000 10 8056 1.0000000000 1 1 1017.5800000000 13536.6382978723 94 100 13536.6382978723 False False 4786 4624 3126 19041 12871 5205 30043 10770 7982 59962 20226 26307 14892 8104 11850 9145 9496 20424 32975 5569 10122 3991 14277 10825 22456 10647 44829 17736 3939 15265 5871 61195 3753 11825 4401 4269 12885 3656 8216 3732 22254 5838 11608 4553 12262 21464 12070 12640 5283 6362 12319 8885 17794 19331 18538 19891 5265 5451 4318 8353 18422 6168 21005 7085 2890 7022 4690 9954 15452 22010 8709 10026 12149 4476 3799 3773 3893 6440 4392 3837 39461 5884 22836 89975 5238 17112 6904 18107 3726 11153 4335 27464 14514 3776 4257 1030.7600000000 102 4257 79 75 1029.9900000000 1031.4400000000 1.4500000000 15 8057 0.6666666666 2 3 1030.8400000000 100.0000000000 75 100 116.4000000000 False False 84 107 91 80 138 99 90 127 93 198 145 97 83 117 173 116 186 113 92 138 65 86 111 127 145 82 132 91 57 115 118 142 65 138 127 59 131 145 84 137 126 91 60 91 129 109 77 105 96 152 124 145 67 89 140 78 135 127 112 64 154 222 97 126 95 362 125 149 69 155 76 97 68 149 145 4258 1034.1500000000 102 4258 33 31 1032.6000000000 1034.7300000000 2.1300000000 16 8054 1.0000000000 1 1 1034.1500000000 102.3225806451 31 100 102.3225806451 False False 65 115 84 82 74 95 120 56 78 67 424 79 139 73 85 83 85 62 65 91 110 79 64 87 66 97 314 80 77 104 72 4259 1039.3700000000 102 4259 20 18 1037.5900000000 1041.3600000000 3.7700000000 18 8055 1.0000000000 1 1 1039.3700000000 311.7222222222 18 80 311.7222222222 False False 2537 71 145 74 130 138 179 135 85 94 74 185 125 138 69 663 708 61 4260 1044.7100000000 102 4260 17 14 1043.0200000000 1045.4900000000 2.4700000000 20 6792 0.6666666666 1 3 1044.7100000000 127.9921072525 14 100 331.7142857142 False False 554 90 61 1249 1173 58 75 53 55 68 77 424 616 91 4261 1049.2400000000 102 4261 50 39 1046.8800000000 1051.1800000000 4.3000000000 20 8059 1.0000000000 1 1 1049.2400000000 80.7692307692 39 80 80.7692307692 False False 74 66 58 144 77 134 80 65 128 61 68 71 63 132 72 94 70 73 60 93 84 70 66 85 87 90 59 55 77 103 65 78 62 79 59 108 68 117 55 4262 1057.4000000000 102 4262 70 66 1054.9100000000 1059.4000000000 4.4900000000 20 8058 1.0000000000 1 1 1057.4000000000 159.0151515151 66 100 159.0151515151 False False 96 146 78 85 102 250 58 471 67 195 228 128 211 255 216 83 217 54 64 72 346 127 103 132 78 80 222 97 168 275 275 55 78 99 59 71 156 61 246 363 231 143 57 205 62 60 90 382 67 71 161 126 193 171 75 197 197 166 372 82 173 189 107 157 73 521 4263 1060.6200000000 102 4263 5 5 1060.5100000000 1060.9000000000 0.3900000000 21 27 0.6956521739 8 46 1060.6400000000 10731.7422776988 5 100 37681.0000000000 False False 34878 37050 38041 26528 51908 4264 1065.8300000000 102 4264 21 20 1064.8200000000 1066.9000000000 2.0800000000 21 8051 1.0000000000 1 1 1065.8300000000 69.2000000000 20 50 69.2000000000 False False 75 60 55 56 50 93 64 85 70 62 57 67 65 65 55 69 90 99 70 77 4265 1077.9400000000 102 4265 5 5 1077.8700000000 1078.3800000000 0.5100000000 24 6800 0.7500000000 1 4 1077.9000000000 130.0905717843 5 20 151.0000000000 False False 76 417 97 57 108 4266 1088.9400000000 102 4266 268 93 1083.7400000000 1093.1500000000 9.4100000000 27 51 0.8333333333 2 6 1091.0100000000 387.6206559543 93 100 346.3655913978 False False 221 212 132 169 100 381 253 366 367 3513 242 310 121 264 114 233 225 141 307 350 189 145 214 323 345 81 1783 427 171 93 161 1990 203 464 165 165 374 128 254 196 571 293 264 82 313 481 144 74 140 222 113 75 168 279 332 304 185 142 138 84 191 234 238 138 97 85 226 126 312 533 146 63 145 186 135 204 190 126 197 1777 217 258 4360 362 112 175 138 105 208 76 293 118 145 4267 1099.6200000000 102 4267 18 16 1097.6900000000 1100.6000000000 2.9100000000 29 8050 1.0000000000 1 1 1099.6200000000 368.9375000000 16 100 368.9375000000 False False 179 525 163 192 2131 150 83 95 61 153 72 242 459 69 1090 239 4268 1103.7200000000 102 4268 95 94 1103.0200000000 1104.0900000000 1.0700000000 30 81 21.0000000000 1 1 1103.7200000000 796.4574468085 94 100 796.4574468085 False False 660 775 463 418 384 1250 601 528 1003 698 541 574 278 1112 628 1460 1012 586 553 986 1098 811 696 814 353 1280 509 404 587 497 1208 845 1351 361 891 351 112 810 763 706 180 1356 203 1078 551 748 652 1035 1680 460 411 1100 510 173 423 560 701 743 818 1318 385 928 80 1149 1190 1546 1182 1246 452 469 743 672 1110 677 1245 662 1364 1915 1520 1372 638 743 760 1180 1261 548 804 201 629 1012 1146 273 456 1652 4269 1107.6000000000 102 4269 32 29 1107.1300000000 1108.2600000000 1.1300000000 31 8053 1.0000000000 1 1 1107.6000000000 177.2413793103 29 100 177.2413793103 False False 242 534 173 369 141 230 115 96 444 82 90 97 214 115 86 190 299 183 78 74 168 223 68 139 55 288 80 58 209 4270 1111.5800000000 102 4270 88 86 1110.5900000000 1113.1700000000 2.5800000000 32 93 7.0000000000 1 1 1111.5800000000 2401.7674418604 86 100 2401.7674418604 False False 228 130 2967 587 479 828 1149 407 42735 1510 3227 930 483 278 358 609 3160 1870 743 484 84 880 1197 2097 15901 1758 219 467 251 21590 134 1603 82 371 1198 114 463 90 2435 462 1007 138 1182 2277 977 307 538 254 1657 2100 1581 1517 196 371 137 1771 591 1501 217 320 430 653 1262 763 441 197 93 136 114 451 138 148 15634 497 1432 42851 564 496 469 1548 183 1321 120 2436 793 185 4271 1121.9100000000 102 4271 54 43 1118.5900000000 1125.2200000000 6.6300000000 34 8052 1.0000000000 1 1 1121.9100000000 140.4883720930 43 100 140.4883720930 False False 83 59 69 159 57 589 130 236 68 146 406 66 338 129 79 67 87 62 79 112 232 143 75 83 98 104 153 76 318 58 50 168 171 59 61 100 96 261 216 95 180 87 136 4272 1131.4600000000 102 4272 98 93 1130.3100000000 1133.0800000000 2.7700000000 36 6469 0.7500000000 12 20 1131.4700000000 241.7654427279 93 100 809.5053763440 False False 958 884 905 135 693 1281 558 193 353 1400 284 102 1177 693 1293 623 400 87 131 205 368 1212 925 114 192 2250 1476 94 751 1321 1715 1481 765 72 778 1417 109 823 728 681 127 466 194 1624 355 473 1836 1160 295 1223 1382 296 150 103 190 1305 891 1619 1699 137 377 173 1389 753 1025 1075 1692 1919 774 176 663 1477 767 595 898 765 777 697 658 1819 845 128 355 496 2748 1136 378 481 260 1213 93 441 3089 4273 1146.1400000000 102 4273 58 54 1145.4500000000 1148.1600000000 2.7100000000 40 8066 1.0000000000 1 1 1146.1400000000 116.5555555555 54 100 116.5555555555 False False 98 101 76 251 184 161 69 196 91 146 135 190 71 89 86 87 91 112 64 308 75 78 142 64 71 109 64 53 289 230 67 85 89 288 77 97 88 101 121 60 69 153 61 69 54 80 76 79 154 73 54 203 178 137 4274 1149.1400000000 102 4274 7 7 1148.9800000000 1149.6900000000 0.7100000000 40 8065 1.0000000000 1 1 1149.1400000000 66.4285714285 7 20 66.4285714285 False False 64 56 76 56 68 66 79 4275 1161.9000000000 102 4275 96 82 1161.2100000000 1163.6500000000 2.4400000000 42 8064 1.0000000000 1 1 1161.9000000000 104.8902439024 82 100 104.8902439024 False False 126 99 113 81 173 76 129 156 324 62 64 58 169 59 158 142 78 74 146 135 83 74 115 58 77 206 113 106 56 142 117 106 100 119 72 107 51 114 81 157 109 72 106 56 63 111 75 66 68 89 115 84 156 75 99 114 70 141 110 84 67 152 56 87 108 102 99 140 83 119 228 120 110 131 63 100 105 77 84 59 79 93 4276 1178.1800000000 102 4276 36 36 1177.1000000000 1179.1800000000 2.0800000000 49 114 0.7333333333 13 30 1178.2800000000 1769.2761910321 36 100 847.7222222222 False False 1591 209 936 1749 232 1612 581 53 175 319 990 555 1262 90 1317 1191 184 1881 1719 1556 1537 1210 93 1668 1275 660 505 130 1323 1859 98 394 247 815 335 167 4277 1186.0600000000 102 4277 50 46 1184.7800000000 1187.5400000000 2.7600000000 51 8068 1.0000000000 1 1 1186.0600000000 340.7826086956 46 100 340.7826086956 False False 64 99 87 63 2004 262 106 67 75 62 83 262 164 91 79 150 470 1283 282 1481 710 651 71 656 162 544 583 247 240 70 278 221 198 57 60 93 111 51 163 59 556 1994 151 133 168 215 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 4278 1197.5500000000 102 4278 93 89 1196.6000000000 1198.8300000000 2.2300000000 53 139 0.7619047619 15 21 1197.5900000000 432.6894387690 89 100 1403.8426966292 False False 2111 2535 2139 471 226 4349 2674 3197 64 876 601 531 2312 601 2140 1055 241 428 2213 1463 2551 1239 3114 762 208 923 902 104 1262 74 3467 983 1283 1694 1909 1258 2872 2281 1381 2418 443 1380 1076 1122 982 1965 2898 429 118 365 1361 624 650 2712 1665 1890 151 554 1820 801 1318 1209 1622 2051 100 241 2544 789 134 2656 1899 3818 2068 1322 856 3482 183 2446 91 4298 152 1289 363 1407 810 1382 317 331 1846 4279 1204.3600000000 102 4279 74 56 1201.8000000000 1206.4900000000 4.6900000000 56 8067 1.0000000000 1 1 1204.3600000000 141.2678571428 56 100 141.2678571428 False False 79 161 82 170 316 166 104 114 73 104 148 211 122 90 152 255 84 144 101 64 73 163 260 68 229 120 190 58 269 74 248 76 222 102 164 128 192 176 96 121 78 238 58 118 174 140 112 185 216 66 58 144 124 117 237 77 4280 1209.6400000000 102 4280 52 43 1208.1000000000 1210.7500000000 2.6500000000 56 8062 1.0000000000 1 1 1209.6400000000 127.4651162790 43 100 127.4651162790 False False 98 166 67 73 166 95 255 74 87 65 111 117 229 67 70 97 73 139 139 131 71 69 204 80 137 103 98 288 196 60 83 101 94 85 384 172 327 74 88 114 55 215 64 4281 1226.3600000000 102 4281 54 52 1224.1000000000 1227.7600000000 3.6600000000 62 8061 1.0000000000 1 1 1226.3600000000 105.9423076923 52 100 105.9423076923 False False 72 71 65 78 113 277 144 81 131 55 162 94 67 218 52 82 95 107 102 118 84 96 102 114 66 60 136 245 60 79 140 93 124 79 167 63 71 62 126 138 146 90 109 62 77 152 102 90 125 114 85 68 4282 1231.9200000000 102 4282 100 71 1229.1600000000 1233.6200000000 4.4600000000 64 8060 1.0000000000 1 1 1231.9200000000 152.4366197183 71 100 152.4366197183 False False 84 71 72 311 81 61 69 407 95 395 154 116 75 84 116 115 118 62 233 104 120 135 67 170 123 64 189 368 188 123 135 108 87 212 199 295 94 377 117 112 162 213 166 84 122 65 201 201 210 276 513 86 92 83 82 190 244 84 146 122 65 102 197 149 79 225 107 59 227 86 79 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 4283 1236.7000000000 102 4283 94 94 1236.2400000000 1237.4000000000 1.1600000000 67 172 1.0000000000 14 26 1236.7100000000 746.0000653652 94 100 3147.2340425531 False False 2971 3636 2346 2436 2264 4475 4401 4170 4497 3684 3422 4123 2343 4294 2669 4360 4976 2808 4521 3907 3394 2802 3484 3308 4079 3136 2427 3585 2261 2127 3445 2505 2454 2755 2166 3049 3500 2204 3840 2265 4098 4045 2423 2918 2707 4194 2371 3120 2801 2597 2197 2163 2674 3651 3134 4192 3923 2372 2980 2004 2726 3416 3355 3660 2100 3789 2870 2034 2529 3833 4865 2974 2839 2748 2347 2450 2880 3273 2338 2594 3236 2982 3401 4890 4436 2868 3937 2721 2238 2313 2293 4005 2887 2360 4284 1242.7600000000 102 4284 52 42 1240.5800000000 1244.1200000000 3.5400000000 68 8063 1.0000000000 1 1 1242.7600000000 123.0238095238 42 100 123.0238095238 False False 245 133 91 79 132 222 135 130 159 70 142 88 103 72 82 135 184 85 146 176 226 115 150 88 56 215 63 84 67 59 183 219 96 76 70 238 70 88 78 93 146 78 4285 1250.6800000000 102 4285 6 6 1250.2400000000 1250.7400000000 0.5000000000 71 184 0.8333333333 5 6 1250.6500000000 135.1132751199 6 67 144.8333333333 False False 131 172 76 160 83 247 4286 1253.6600000000 102 4286 94 91 1253.0700000000 1256.0000000000 2.9300000000 71 187 1.0000000000 11 22 1253.6400000000 444.5475364930 91 100 2169.5164835164 False False 1190 564 566 3199 2801 1164 2774 2593 867 199 5433 5999 2602 1635 2748 518 883 4260 5110 1556 1727 929 3068 3269 4287 218 7696 935 1774 327 70 673 3259 341 1067 2413 623 2267 543 5686 963 4258 591 3530 8535 5851 1264 2616 2667 100 4855 7245 3808 4737 647 2181 478 115 3606 1737 4321 305 396 570 811 1875 3476 1917 2387 170 770 425 686 436 974 197 944 298 1439 2590 245 1538 1616 1611 3403 946 5234 555 5626 3696 352 4287 1259.3600000000 102 4287 94 94 1259.0100000000 1259.6400000000 0.6300000000 72 5975 0.7586206896 12 29 1259.3800000000 1511.7215708965 94 100 5038.2765957446 False False 4291 5016 3808 3263 3424 6889 5445 6079 6330 17728 3030 5345 3146 6013 3283 6308 5774 4002 5111 6080 4944 3865 4185 5528 5234 4398 9023 5413 3750 2868 5263 15038 4194 4292 3888 4359 3921 3692 4826 3908 5287 6073 3124 4044 3897 5721 3507 4186 4962 4414 3247 3624 3321 4288 4749 5195 5874 3523 3915 3527 2968 5972 3095 5684 3570 5258 5119 3568 2921 4701 6719 3603 4155 4601 3807 4142 4302 5672 3594 4586 10235 4784 4514 22911 6395 2834 5635 3956 3873 3787 3665 5268 4068 4204 4288 1263.3500000000 102 4288 56 55 1262.8000000000 1264.7000000000 1.9000000000 73 8105 1.0000000000 1 1 1263.3500000000 286.6363636363 55 100 286.6363636363 False False 245 195 208 114 70 878 463 111 184 75 52 242 732 110 97 539 121 456 611 673 249 242 160 201 135 365 104 99 114 504 626 238 62 588 352 335 182 68 93 637 101 74 153 78 161 479 430 825 319 90 253 351 490 372 59 4289 1267.1800000000 102 4289 11 11 1266.8900000000 1267.5600000000 0.6700000000 75 247 0.8333333333 10 18 1267.1400000000 319.3890363619 11 100 290.3636363636 False False 452 150 279 227 117 129 845 174 86 280 455 4290 1271.8000000000 102 4290 8 6 1271.5800000000 1272.6600000000 1.0800000000 76 258 0.4117647058 11 17 1271.8800000000 143.0077990135 6 83 106.3333333333 False False 114 77 53 195 106 93 4291 1275.7300000000 102 4291 95 84 1274.6400000000 1277.9700000000 3.3300000000 77 8106 1.0000000000 1 1 1275.7300000000 190.7857142857 84 100 190.7857142857 False False 198 148 77 144 113 316 346 161 187 1269 60 80 181 141 289 181 110 176 67 60 159 123 141 219 174 736 117 118 102 715 118 64 93 118 171 89 218 129 204 137 64 234 334 140 120 173 105 58 77 108 79 224 170 87 110 142 143 152 189 66 153 219 77 73 294 64 180 255 57 78 80 114 869 97 57 1238 134 80 186 131 171 69 158 168 4292 1283.6000000000 102 4292 72 54 1282.5700000000 1287.6000000000 5.0300000000 80 8103 1.0000000000 1 1 1283.6000000000 94.3518518518 54 100 94.3518518518 False False 111 87 79 78 88 91 72 53 67 70 66 77 144 82 69 77 101 80 143 90 72 54 152 75 68 93 162 89 67 100 100 116 88 60 74 106 95 90 72 77 95 134 126 110 77 188 152 95 135 174 53 66 71 84 4293 1290.8700000000 102 4293 95 85 1290.2700000000 1293.0000000000 2.7300000000 83 244 5.0000000000 1 1 1290.8700000000 303.7647058823 85 100 303.7647058823 False False 260 209 87 262 185 257 161 373 202 333 407 469 332 242 150 90 216 352 785 389 266 113 317 404 1100 166 722 192 61 104 162 156 685 68 293 523 216 253 172 1176 314 582 111 638 764 293 142 279 139 291 666 571 691 212 200 269 270 404 63 83 129 277 116 158 501 125 165 197 151 117 162 175 89 348 128 248 241 200 542 232 407 96 867 196 61 4294 1296.7000000000 102 4294 67 58 1295.4300000000 1299.5600000000 4.1300000000 85 8104 1.0000000000 1 1 1296.7000000000 577.7586206896 58 100 577.7586206896 False False 53 1281 120 610 158 1737 564 1197 265 152 71 521 1167 394 103 141 190 1135 1559 847 208 1323 118 1142 428 782 115 1469 152 746 1033 875 610 122 867 901 323 361 92 99 993 986 157 1178 94 98 105 224 72 670 91 2832 418 347 466 160 100 488 4295 1302.1200000000 102 4295 92 77 1300.6800000000 1303.2500000000 2.5700000000 89 364 0.7500000000 1 4 1302.0800000000 4818.4061435607 77 100 529.2597402597 False False 119 484 102 91 88 354 93 7583 327 457 293 120 128 64 494 254 193 188 115 199 457 4015 334 77 106 74 4158 79 386 61 74 478 84 509 123 449 84 458 436 476 142 118 520 402 211 254 67 142 77 301 85 472 91 83 187 162 137 133 95 132 142 89 83 105 3305 180 191 6493 113 102 97 251 98 400 110 341 178 4296 1309.8800000000 102 4296 82 72 1309.2600000000 1310.4600000000 1.2000000000 90 8100 1.0000000000 1 2 1309.8600000000 104.9560909195 72 100 123.1388888888 False False 144 188 119 138 159 72 140 207 147 89 102 58 220 200 93 87 197 227 69 119 76 60 98 175 115 160 97 119 222 80 125 101 93 63 184 81 88 79 70 118 84 66 73 131 55 110 113 173 125 143 88 85 162 62 222 164 191 177 137 84 94 195 69 177 67 111 175 121 102 58 76 197 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 4297 1320.3100000000 102 4297 88 88 1319.9500000000 1320.6000000000 0.6500000000 95 289 1.0000000000 2 24 1320.3000000000 2251.4318836351 88 100 6127.7045454545 False False 4024 3299 3682 10491 5795 7962 7670 11925 9358 2655 10130 14760 5691 3453 5179 8427 10143 10336 11146 5105 8615 1565 9005 9765 8007 2399 11737 6671 4233 3338 1567 2271 5733 5461 9978 6280 2718 6890 2948 8315 3343 4231 1344 4998 14363 7207 2340 8584 3563 8298 14457 5994 6652 3694 7175 5057 9164 9180 10956 7022 3709 2108 4131 6888 8719 5570 6617 5319 3272 3708 2444 2575 4112 4784 1985 4269 6896 2822 4606 3031 6491 6598 2606 7961 1703 7972 4826 7167 4298 1328.2100000000 102 4298 11 10 1327.5500000000 1328.6900000000 1.1400000000 99 8101 1.0000000000 1 1 1328.2100000000 66.0000000000 10 33 66.0000000000 False False 81 54 59 84 60 64 73 74 55 56 4299 1332.9500000000 102 4299 11 11 1332.6600000000 1333.3800000000 0.7200000000 102 8102 1.0000000000 1 1 1332.9500000000 72.6363636363 11 67 72.6363636363 False False 56 62 72 83 55 113 64 53 88 69 84 4300 1335.5900000000 102 4300 5 5 1335.4100000000 1335.7100000000 0.3000000000 103 404 0.8923076923 30 65 1335.6200000000 609.6127408736 5 100 1721.8000000000 False False 2508 1771 1484 985 1861 4301 1342.5800000000 102 4301 5 5 1342.3700000000 1342.7900000000 0.4200000000 107 8097 1.0000000000 1 1 1342.5800000000 84.0000000000 5 67 84.0000000000 False False 59 74 62 171 54 4302 1346.7600000000 102 4302 33 28 1345.4300000000 1348.0600000000 2.6300000000 110 390 2.0000000000 1 1 1346.7600000000 143.3214285714 28 100 143.3214285714 False False 118 73 82 104 189 114 79 228 248 228 77 74 174 65 108 519 64 92 80 261 281 126 71 160 63 51 62 222 4303 1351.0000000000 102 4303 69 63 1349.9100000000 1351.6100000000 1.7000000000 111 8098 1.0000000000 1 1 1351.0000000000 271.6507936507 63 100 271.6507936507 False False 134 75 405 157 388 109 180 974 467 647 65 289 380 181 177 200 83 165 208 432 83 151 215 82 191 154 286 124 161 134 253 365 132 327 658 1366 89 267 527 476 304 242 496 364 700 120 241 134 208 99 96 77 157 424 231 83 230 135 526 91 178 134 87 4304 1355.3300000000 102 4304 5 5 1355.0900000000 1356.1700000000 1.0800000000 114 444 3.3333333333 1 3 1355.3300000000 149.9993282681 5 100 260.2000000000 False False 379 219 218 110 375 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 4305 1370.0000000000 102 4305 20 16 1369.5200000000 1371.0000000000 1.4800000000 118 5306 0.2631578947 13 19 1370.2100000000 210.1325991805 16 100 143.5000000000 False False 378 188 111 74 64 61 146 73 92 59 89 80 368 126 185 202 4306 1375.4900000000 102 4306 89 88 1375.0900000000 1376.4400000000 1.3500000000 119 6837 0.6000000000 3 5 1375.4900000000 138.8687304928 88 100 431.6704545454 False False 270 495 209 788 250 484 303 463 625 226 462 548 469 110 462 619 507 721 972 383 772 65 697 515 650 216 379 602 82 274 175 447 780 428 589 487 201 549 310 700 421 453 225 820 625 589 147 464 187 563 404 452 772 465 312 417 544 529 625 373 426 176 408 172 374 525 275 511 681 229 399 253 261 1007 189 371 337 307 350 246 369 241 264 407 109 468 392 569 4307 1378.6000000000 102 4307 18 17 1378.0500000000 1378.8200000000 0.7700000000 120 8111 1.0000000000 1 1 1378.6000000000 93.1176470588 17 100 93.1176470588 False False 70 83 61 69 87 136 69 54 69 56 119 110 116 54 137 139 154 4308 1384.8100000000 102 4308 9 8 1383.5900000000 1385.6800000000 2.0900000000 122 8109 1.0000000000 1 1 1384.8100000000 161.1250000000 8 80 161.1250000000 False False 418 179 102 99 53 312 60 66 4309 1391.1600000000 102 4309 77 75 1389.9200000000 1391.7200000000 1.8000000000 125 495 16.0000000000 1 1 1391.1600000000 226.5733333333 75 100 226.5733333333 False False 163 291 133 221 130 189 217 269 60 229 164 125 394 87 451 233 150 308 553 200 312 188 167 79 196 469 101 248 194 616 122 155 272 312 209 465 121 190 148 317 150 244 162 62 113 210 182 159 438 130 159 570 132 157 142 444 75 344 120 134 346 230 156 314 263 256 68 340 518 129 178 192 165 149 114 4310 1402.0000000000 102 4310 13 10 1401.4100000000 1402.2700000000 0.8600000000 128 8110 1.0000000000 1 1 1402.0000000000 69.4000000000 10 83 69.4000000000 False False 76 70 78 76 61 75 81 55 64 58 4311 1406.3200000000 102 4311 60 54 1405.6100000000 1406.9000000000 1.2900000000 130 461 3.0000000000 1 1 1406.3200000000 154.9814814814 54 100 154.9814814814 False False 85 146 98 203 88 155 93 150 602 81 101 180 495 144 83 209 107 246 141 186 76 260 158 154 70 79 447 144 223 217 72 90 104 180 118 158 187 65 71 174 127 263 75 152 105 79 95 116 116 130 68 147 128 128 4312 1409.1400000000 102 4312 22 16 1408.5200000000 1409.5500000000 1.0300000000 131 7043 0.6666666666 3 3 1409.0800000000 100.0000000000 16 100 85.1250000000 False False 99 71 116 61 84 63 71 106 87 88 99 75 94 88 99 61 4313 1411.8900000000 102 4313 74 71 1411.4900000000 1412.5400000000 1.0500000000 132 528 0.4444444444 1 9 1411.8400000000 594.6124717477 71 100 229.9859154929 False False 200 411 162 195 86 136 204 182 305 75 130 358 118 368 146 132 185 531 286 304 137 219 215 454 96 241 187 590 205 151 307 334 283 326 97 200 188 356 213 233 196 98 266 205 176 431 107 152 463 229 105 139 353 81 192 153 172 313 277 193 252 278 274 261 413 176 159 220 167 182 100 4314 1418.7800000000 102 4314 94 94 1418.4100000000 1419.1100000000 0.7000000000 135 6253 0.7500000000 2 4 1418.7700000000 316.4880760850 94 100 818.2446808510 False False 632 643 586 972 839 642 1075 854 677 979 1102 1653 1034 851 811 583 838 1175 1161 649 530 749 699 939 952 1093 869 1271 501 813 787 748 572 785 514 477 886 503 795 430 1061 732 883 778 911 1448 1028 1033 683 797 896 901 1074 1043 1034 1360 643 758 586 999 1015 510 1031 638 633 653 423 965 1006 980 784 986 1041 620 507 461 679 571 483 487 780 511 1059 999 525 812 497 944 534 1069 690 1149 983 573 4315 1422.0800000000 102 4315 86 85 1421.5100000000 1422.9600000000 1.4500000000 136 518 13.0000000000 1 1 1422.0800000000 489.9294117647 85 100 489.9294117647 False False 547 566 379 301 196 817 74 752 862 637 276 175 202 355 325 358 435 156 317 961 811 207 743 551 638 301 394 693 247 312 519 1017 221 881 778 498 679 747 1132 746 485 309 781 396 342 312 475 217 283 668 348 224 894 609 317 300 945 317 281 287 489 973 96 264 739 290 646 554 889 448 395 206 608 269 818 524 1071 666 264 504 227 245 278 287 298 4316 1428.8700000000 102 4316 129 81 1428.1200000000 1430.6400000000 2.5200000000 138 8107 1.0000000000 1 1 1428.8700000000 103.9135802469 81 100 103.9135802469 False False 146 116 69 151 105 79 173 129 80 164 102 83 77 139 68 134 133 149 73 108 124 127 125 82 115 88 66 74 62 85 81 103 86 100 74 174 168 82 110 158 128 108 70 88 68 105 93 130 113 119 102 72 124 92 67 72 70 90 92 95 78 91 81 82 127 118 147 68 269 82 110 98 134 115 55 103 77 61 92 61 108 4317 1436.6000000000 102 4317 6 6 1436.3300000000 1437.4400000000 1.1100000000 141 7039 8.0000000000 1 1 1436.6000000000 283.0000000000 6 100 283.0000000000 False False 168 73 73 1135 81 168 09ec5004-e0f7-4325-b392-59a264daf51f Homoserine Acid (Amino) M000019 101 L- C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 672-15-1 ChEBI:15699 C00263 homoserine e75273d0-00b2-431a-9c7a-6c2347b9565e Homoserine (3TMS) A146001 101 C13H33NO3Si3 56273-04-2 True False False 1 4318 1440.2200000000 102 4318 5 5 1440.0800000000 1440.4600000000 0.3800000000 143 7665 0.2857142857 7 7 1440.1800000000 100.0000000000 5 100 170.2000000000 False False 176 184 136 135 220 4319 1442.1900000000 102 4319 54 45 1441.5100000000 1442.9800000000 1.4700000000 143 8108 1.0000000000 1 1 1442.1900000000 73.3333333333 45 83 73.3333333333 False False 62 77 71 87 81 70 115 65 63 70 78 89 63 57 58 83 66 68 65 77 58 79 53 76 71 106 67 59 70 63 82 69 60 66 82 70 70 81 92 69 80 71 59 76 106 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 4320 1445.5700000000 102 4320 5 5 1445.4100000000 1445.7400000000 0.3300000000 144 497 0.8684210526 16 38 1445.6500000000 550.2276690713 5 100 1540.6000000000 False False 790 387 356 5480 690 4321 1455.5200000000 102 4321 94 94 1455.2200000000 1455.9900000000 0.7700000000 149 6238 1.0000000000 6 11 1455.5800000000 246.0625282189 94 100 1206.9255319148 False False 971 929 883 1638 1275 1156 1533 1263 1207 1809 1656 2261 1504 1001 1193 736 1037 1715 1828 928 791 978 1106 1423 1636 1283 1426 2005 775 1218 961 1120 845 1334 617 776 1619 768 1216 682 1895 1072 1427 967 1621 2332 1645 1200 849 1062 1268 1073 1607 1720 1567 1940 948 1106 812 1143 1558 807 1658 828 884 785 635 1057 1434 1433 1148 1427 1192 1017 706 806 835 742 585 697 1527 835 1424 1854 924 1177 753 1291 774 1553 916 1587 1479 767 4322 1462.5900000000 102 4322 83 80 1461.1500000000 1464.1800000000 3.0300000000 150 555 5.5000000000 1 4 1463.0400000000 3459.2546524836 80 100 940.3375000000 False False 169 483 5237 1789 1530 5912 79 443 5215 129 479 1156 199 269 2893 1073 1465 144 207 822 239 331 535 2760 98 570 726 1527 64 194 1544 1130 1237 162 252 462 2368 508 1124 171 1453 623 390 173 279 1467 1042 674 208 184 572 205 1268 854 1323 133 2358 112 534 2100 271 2057 3822 533 322 162 171 294 184 223 65 113 233 444 191 177 330 172 222 3594 4323 1466.1800000000 102 4323 78 75 1465.6400000000 1466.5600000000 0.9200000000 151 540 3.0000000000 1 1 1466.1800000000 447.0933333333 75 100 447.0933333333 False False 698 913 303 243 147 61 500 223 115 80 213 85 490 802 192 195 675 660 167 311 261 121 85 648 823 1398 297 321 820 147 438 320 481 172 794 126 148 307 303 780 80 125 153 162 170 554 205 337 142 592 263 271 1070 476 770 163 1017 74 1180 1129 750 708 389 155 3411 746 136 837 286 94 452 176 137 90 369 4324 1470.0300000000 102 4324 6 5 1469.4000000000 1470.6700000000 1.2700000000 153 8088 1.0000000000 1 1 1470.0300000000 65.6000000000 5 33 65.6000000000 False False 69 53 69 61 76 4325 1477.2800000000 102 4325 88 88 1476.6700000000 1478.1700000000 1.5000000000 156 736 0.8803418803 28 117 1477.3100000000 2972.2093559584 88 100 7545.1818181818 False False 17403 9497 9254 4586 1872 19447 386 9572 14281 3103 5891 2163 1410 23229 1846 8696 8280 2269 4733 22500 9600 16672 6420 5903 3096 2037 6506 9236 460 7724 1939 10145 5138 4547 12588 6001 14847 9102 6854 3770 9011 2369 10243 4363 6851 3223 16982 7394 1215 2375 10789 5238 4330 8654 5227 4892 2928 9098 3453 6200 6377 7571 8820 424 1856 25220 2772 13453 7643 12675 11709 13749 3330 14138 2067 17344 520 3224 20593 299 10364 3961 14351 5273 8089 2676 2028 5612 4326 1482.7200000000 102 4326 5 5 1482.4800000000 1482.8800000000 0.4000000000 158 798 5.0000000000 1 3 1482.7200000000 137.1158256871 5 100 342.6000000000 False False 376 341 205 323 468 4327 1500.1000000000 102 4327 45 36 1499.0100000000 1501.2800000000 2.2700000000 162 8087 1.0000000000 1 1 1500.1000000000 80.7500000000 36 100 80.7500000000 False False 50 61 97 95 78 69 114 64 65 80 98 73 61 84 60 84 56 166 73 58 80 93 76 114 108 74 72 90 61 76 119 78 81 68 61 70 4328 1502.3800000000 102 4328 20 20 1502.1100000000 1502.9900000000 0.8800000000 162 6495 0.8421052631 10 19 1502.4600000000 1009.2598603097 20 100 1354.6500000000 False False 1731 1848 1073 2224 2003 63 285 794 1207 70 959 977 1703 1153 2032 221 3798 784 2309 1859 4329 1504.8000000000 102 4329 5 5 1504.0100000000 1505.3900000000 1.3800000000 163 8086 1.0000000000 1 1 1504.8000000000 226.0000000000 5 100 226.0000000000 False False 144 110 128 571 177 4330 1509.3600000000 102 4330 68 61 1508.0600000000 1510.0000000000 1.9400000000 165 643 5.5000000000 1 2 1509.4400000000 334.6023111633 61 100 205.7049180327 False False 66 125 73 91 77 79 314 504 67 138 464 65 71 107 139 53 939 342 94 85 178 64 75 590 105 138 109 537 53 617 734 293 456 77 592 145 662 109 104 60 52 58 65 70 65 76 66 67 137 92 103 74 61 76 457 65 623 69 483 60 138 4331 1513.9800000000 102 4331 6 6 1513.5800000000 1514.3000000000 0.7200000000 166 660 0.7551020408 33 49 1513.8300000000 143.4573531677 6 100 613.1666666666 False False 1392 1230 357 58 262 380 4332 1523.5600000000 102 4332 134 88 1518.4200000000 1524.9100000000 6.4900000000 170 725 6.0000000000 1 1 1523.5600000000 666.6136363636 88 100 666.6136363636 False False 328 282 352 117 355 431 307 187 211 13160 530 67 112 426 60 354 160 77 371 137 128 564 211 512 208 6269 757 193 158 198 4392 331 289 221 166 272 124 560 123 399 248 228 102 487 540 131 261 448 134 103 223 373 363 124 229 50 117 132 238 83 260 79 166 101 102 595 553 174 182 135 274 108 64 268 3983 130 142 10899 110 87 124 135 149 204 80 105 433 307 4333 1528.0900000000 102 4333 88 88 1527.8400000000 1529.2200000000 1.3800000000 171 857 1.1666666666 3 6 1528.1400000000 1423.8180734960 88 100 2991.5454545454 False False 4381 5212 2581 2721 1600 4799 1056 3802 5814 2759 2640 1670 3202 1894 2486 3286 2352 2794 5566 4442 2193 3180 2902 5030 76 4267 3199 518 2065 3152 5147 1703 3601 4282 3151 2753 3484 6901 5213 3331 1690 5050 4503 2533 2849 3039 1166 70 2132 4631 2122 2460 4280 2116 1935 2140 4437 2852 1584 2933 2091 5163 769 1949 6667 1456 61 5286 4985 3852 3570 3363 1058 6049 65 4833 1095 74 6255 766 2845 1756 2795 2344 1743 2525 2027 2087 4334 1533.3100000000 102 4334 20 19 1532.7900000000 1535.0200000000 2.2300000000 172 8085 1.0000000000 1 1 1533.3100000000 94.0526315789 19 67 94.0526315789 False False 73 63 91 98 58 184 56 65 63 96 105 156 84 76 128 64 136 119 72 4335 1545.2000000000 102 4335 88 88 1544.9100000000 1545.4900000000 0.5800000000 179 892 1.0000000000 3 32 1545.1800000000 1189.3077683992 88 100 3109.7500000000 False False 4272 4497 1940 3036 1104 3178 818 3217 4792 12381 1214 2205 1390 1740 1680 3233 3314 2364 2626 5064 4315 1310 2582 2461 2809 10081 1959 3897 403 1962 6479 4101 3781 2345 3024 2557 2649 2541 2564 4040 3555 2259 1229 3708 1718 946 1974 2903 613 2036 2013 2289 2483 2842 1340 2283 1972 3702 2733 1822 2778 1910 3738 503 1393 7986 939 4611 4984 3465 4467 2911 1144 8464 8542 5417 921 13568 6043 623 1731 1476 2878 1247 1190 2237 1471 2676 4336 1549.7200000000 102 4336 5 5 1549.4100000000 1549.9000000000 0.4900000000 181 8096 1.0000000000 1 1 1549.7200000000 125.2000000000 5 100 125.2000000000 False False 169 131 123 60 143 4337 1553.9800000000 102 4337 86 70 1552.6800000000 1554.7100000000 2.0300000000 184 8095 1.0000000000 1 1 1553.9800000000 111.3285714285 70 100 111.3285714285 False False 87 80 60 138 78 89 330 136 138 91 59 100 181 130 101 63 91 141 83 104 245 105 71 79 171 150 125 82 106 84 150 122 111 97 147 110 100 73 112 82 73 203 117 115 88 95 98 131 87 76 111 96 52 79 112 59 70 144 115 186 53 69 292 52 57 68 131 82 142 138 4338 1562.5900000000 102 4338 10 8 1561.4600000000 1563.0200000000 1.5600000000 187 6712 1.0000000000 1 2 1562.7600000000 109.8772204075 8 50 81.1250000000 False False 58 95 61 72 93 131 63 76 4339 1568.1900000000 102 4339 6 6 1567.8300000000 1568.3500000000 0.5200000000 189 8094 1.0000000000 1 1 1568.1900000000 78.1666666666 6 50 78.1666666666 False False 101 53 62 91 80 82 4340 1571.5600000000 102 4340 92 88 1570.5500000000 1573.1700000000 2.6200000000 191 1057 3.3000000000 4 10 1570.8800000000 406.3513792367 88 100 763.5454545454 False False 362 478 1015 487 1058 1263 318 1111 2042 3577 718 579 1060 311 915 88 211 508 2343 905 438 361 1113 1070 757 1615 1055 316 183 619 1896 302 773 96 300 913 366 410 306 1130 393 747 201 606 1069 757 198 792 1215 442 1119 1871 1509 391 426 102 457 451 622 143 549 145 322 449 1112 1145 698 1152 330 344 309 188 63 477 1519 839 401 3239 541 199 395 1551 539 463 164 1808 1320 52 4341 1583.5800000000 102 4341 27 26 1583.0800000000 1583.9400000000 0.8600000000 197 1024 0.9130434782 22 23 1583.6100000000 110.6047352651 26 100 221.5769230769 False False 234 219 237 117 149 340 94 292 251 144 145 374 187 271 392 236 178 259 205 358 248 251 140 172 176 92 a6d1946c-187d-4b00-aca7-7d9430cf6331 NA160001 (classified unknown) A160001 101 C16H38O6Si4 True False False 1 4342 1588.1100000000 102 4342 59 54 1587.6200000000 1588.8600000000 1.2400000000 200 8093 0.2857142857 5 7 1588.1400000000 104.3294182260 54 100 142.2592592592 False False 82 134 71 192 177 96 162 193 203 86 150 123 98 83 262 206 77 153 201 219 100 120 94 83 266 225 74 142 97 86 232 216 219 92 72 81 93 124 242 97 163 110 88 151 157 159 209 171 108 152 58 248 130 55 4343 1594.3300000000 102 4343 27 17 1593.1100000000 1594.9600000000 1.8500000000 204 7753 0.2857142857 6 7 1594.1700000000 114.7375804982 17 100 85.5294117647 False False 72 101 72 109 108 61 64 70 89 74 87 87 105 116 65 73 101 4344 1601.8000000000 102 4344 88 79 1600.5700000000 1603.2500000000 2.6800000000 206 935 0.2941176470 2 17 1601.8000000000 2218.9407508682 79 100 707.6455696202 False False 311 219 76 153 70 269 188 521 70 319 2446 86 2159 661 157 122 2983 330 233 304 287 1092 2363 270 3495 119 77 181 204 905 225 1229 168 570 248 4025 244 655 181 1278 3724 2190 329 240 72 107 3161 1797 3557 263 380 130 147 337 221 96 213 295 82 1025 178 225 212 99 283 167 146 382 366 505 209 218 1126 174 1553 140 1809 175 78 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 4345 1608.2800000000 102 4345 5 5 1608.0200000000 1608.6700000000 0.6500000000 208 915 0.7000000000 2 20 1608.3000000000 863.8739774888 5 100 1901.2000000000 False False 2505 3971 1481 839 710 4346 1613.3300000000 102 4346 77 68 1611.5300000000 1614.1300000000 2.6000000000 210 8092 1.0000000000 1 1 1613.3300000000 371.9558823529 68 100 371.9558823529 False False 443 169 216 157 73 115 780 662 210 314 100 841 538 64 170 404 91 1006 86 811 200 106 613 55 409 1013 278 325 121 841 998 77 1057 944 1152 202 126 131 86 1065 715 794 227 231 156 54 360 81 64 149 92 674 167 98 70 128 586 64 66 83 154 688 332 1078 74 828 151 80 4347 1619.3800000000 102 4347 24 15 1618.6400000000 1620.7100000000 2.0700000000 215 8091 1.0000000000 1 1 1619.3800000000 87.5333333333 15 100 87.5333333333 False False 83 99 85 67 127 59 123 70 104 74 108 94 51 68 101 4348 1628.7200000000 102 4348 70 63 1626.6100000000 1630.0900000000 3.4800000000 220 1259 0.8400000000 93 125 1629.1000000000 1420.2921753983 63 100 962.5873015873 False False 1765 80 70 66 69 112 408 319 104 2457 2720 1415 358 3421 3124 60 1065 69 280 60 3304 164 98 106 94 320 1263 111 103 59 74 627 72 3908 1987 839 135 3746 2662 2715 333 57 62 299 66 229 3556 87 74 273 887 196 173 2996 176 113 170 2373 1465 1471 658 4038 482 4349 1633.7200000000 102 4349 16 15 1632.5800000000 1635.7000000000 3.1200000000 222 8090 1.0000000000 1 1 1633.7200000000 601.8666666666 15 100 601.8666666666 False False 65 53 68 2129 1678 58 1359 52 74 54 53 57 883 2393 52 4350 1641.5800000000 102 4350 45 35 1640.5700000000 1642.2000000000 1.6300000000 227 8089 1.0000000000 1 1 1641.5800000000 90.1428571428 35 100 90.1428571428 False False 61 101 61 105 255 105 121 59 160 70 79 91 71 57 75 73 62 59 57 97 88 73 156 109 90 66 62 69 79 121 69 137 68 78 71 4351 1645.5100000000 102 4351 46 41 1644.8400000000 1646.2000000000 1.3600000000 228 1357 1.2857142857 4 7 1645.4600000000 222.6996243607 41 100 177.1707317073 False False 62 75 362 326 149 155 403 69 203 199 58 72 235 93 106 79 68 92 117 229 138 142 332 97 121 580 149 149 124 113 593 634 56 80 60 166 154 67 100 61 196 4352 1650.4100000000 102 4352 55 45 1648.9500000000 1651.3100000000 2.3600000000 230 7887 1.0000000000 1 2 1650.5600000000 122.4358925828 45 100 81.3111111111 False False 86 77 62 112 85 102 93 65 65 67 68 124 55 83 61 62 84 70 73 88 84 77 62 80 68 75 72 65 90 75 80 90 61 159 103 78 71 91 71 65 110 106 110 78 56 4353 1654.5200000000 102 4353 8 8 1654.2400000000 1655.4000000000 1.1600000000 232 7886 1.0000000000 1 1 1654.5200000000 67.0000000000 8 50 67.0000000000 False False 86 60 75 53 72 54 67 69 4354 1663.7600000000 102 4354 5 5 1663.6700000000 1664.0000000000 0.3300000000 236 1145 0.7777777777 21 63 1663.6800000000 1833.2564109640 5 100 2972.4000000000 False False 4027 2277 1786 2782 3990 4355 1666.8500000000 102 4355 69 69 1666.0700000000 1669.4200000000 3.3500000000 236 1137 0.5625000000 23 48 1666.8900000000 6428.6274976509 69 100 2773.7681159420 False False 838 549 124 213 162 181 286 865 10743 13644 968 646 6117 265 289 1122 1428 1727 9336 12560 328 126 325 3021 880 6914 343 1398 778 8104 115 6071 458 5660 15795 14460 833 658 321 136 14085 4718 13217 703 1418 168 143 287 378 286 937 85 1031 357 636 383 158 148 257 1362 595 521 603 3904 402 9258 515 5570 478 4356 1672.3600000000 102 4356 38 29 1670.9300000000 1673.1900000000 2.2600000000 237 7891 1.0000000000 1 1 1672.3600000000 81.8275862068 29 100 81.8275862068 False False 77 71 67 94 105 96 115 137 66 80 104 59 53 73 96 117 54 66 57 62 54 90 92 63 58 136 81 84 66 4357 1678.7800000000 102 4357 22 19 1677.8000000000 1679.1200000000 1.3200000000 241 7890 1.0000000000 1 1 1678.7800000000 152.3684210526 19 100 152.3684210526 False False 62 371 65 80 358 64 274 57 67 145 112 80 79 65 63 66 250 499 138 4358 1686.3500000000 102 4358 8 8 1685.7500000000 1686.8300000000 1.0800000000 243 7889 1.0000000000 1 1 1686.3500000000 67.2500000000 8 67 67.2500000000 False False 57 94 54 73 60 68 68 64 4359 1692.1900000000 102 4359 32 29 1691.6900000000 1692.7500000000 1.0600000000 244 7888 1.0000000000 1 1 1692.1900000000 101.5517241379 29 100 101.5517241379 False False 57 73 54 106 83 111 61 147 77 101 79 194 65 104 97 162 113 87 223 161 65 62 90 53 74 96 116 63 171 4360 1696.2400000000 102 4360 11 10 1695.6300000000 1696.9100000000 1.2800000000 246 7892 1.0000000000 1 2 1696.2200000000 241.1486604502 10 67 171.8000000000 False False 247 178 75 242 207 212 181 65 148 163 4361 1700.7800000000 102 4361 51 44 1700.1000000000 1702.0800000000 1.9800000000 248 1546 4.0000000000 1 1 1700.7800000000 153.4318181818 44 100 153.4318181818 False False 68 54 113 487 178 136 60 145 65 92 136 500 185 71 95 352 112 134 58 174 67 116 154 202 175 73 69 66 150 122 165 64 174 56 81 344 92 158 565 132 125 147 125 114 4362 1706.6800000000 102 4362 28 24 1705.6500000000 1707.2700000000 1.6200000000 250 1595 2.0000000000 1 1 1706.6800000000 121.6666666666 24 100 121.6666666666 False False 60 57 65 78 87 115 220 65 325 80 69 61 60 151 64 126 151 86 62 115 486 114 140 83 4363 1709.8700000000 102 4363 88 88 1709.4700000000 1710.5300000000 1.0600000000 251 1482 37.0000000000 1 1 1709.8700000000 411.5340909090 88 100 411.5340909090 False False 318 393 438 426 345 547 639 598 679 64 539 537 517 349 310 159 284 512 719 608 528 232 521 513 573 102 677 391 435 230 303 490 305 399 540 271 315 382 833 316 482 152 362 763 513 70 204 482 338 523 697 549 419 420 397 272 453 451 487 259 271 153 320 78 473 492 824 190 543 410 309 276 256 142 451 67 642 526 540 367 433 544 347 340 147 761 389 294 4364 1713.5300000000 102 4364 5 5 1713.4000000000 1713.7700000000 0.3700000000 252 1495 0.8181818181 17 33 1713.5800000000 468.2559548658 5 100 594.0000000000 False False 724 501 400 535 810 4365 1716.4000000000 102 4365 8 7 1715.9000000000 1716.5800000000 0.6800000000 254 7894 1.0000000000 1 1 1716.4000000000 137.2857142857 7 67 137.2857142857 False False 183 150 207 155 90 89 87 4366 1717.8400000000 102 4366 10 8 1717.3800000000 1718.4200000000 1.0400000000 254 7893 1.0000000000 1 1 1717.8400000000 69.2500000000 8 67 69.2500000000 False False 61 74 60 57 69 66 56 111 4367 1722.7800000000 102 4367 56 48 1722.3100000000 1723.5600000000 1.2500000000 256 1414 19.0000000000 1 1 1722.7800000000 1395.5416666666 48 100 1395.5416666666 False False 58 126 79 21069 127 62 62 93 76 173 56 67 65 184 9603 91 70 8064 110 79 71 64 60 187 61 121 274 61 73 68 117 197 282 70 73 71 78 65 103 66 5999 68 17826 80 143 203 95 96 4368 1727.3100000000 102 4368 8 8 1726.6800000000 1727.5700000000 0.8900000000 257 7882 1.0000000000 1 1 1727.3100000000 112.5000000000 8 100 112.5000000000 False False 131 143 95 61 57 61 140 212 4369 1734.8500000000 102 4369 45 39 1732.8100000000 1735.7100000000 2.9000000000 259 1809 11.5000000000 1 2 1734.1400000000 1059.1546868711 39 100 500.2564102564 False False 113 94 76 144 108 4503 60 72 84 127 57 2433 73 2873 94 63 89 64 101 63 84 67 68 93 63 58 52 82 160 80 77 163 89 98 111 2202 114 4418 140 4370 1738.4300000000 102 4370 76 72 1737.9300000000 1739.6000000000 1.6700000000 260 7878 1.0000000000 1 1 1738.4300000000 259.1527777777 72 100 259.1527777777 False False 70 93 415 108 173 143 218 158 1705 1328 212 61 54 70 506 371 205 489 87 223 239 209 276 206 74 63 145 224 125 100 181 66 62 87 332 223 150 1601 1475 137 97 752 314 216 192 137 60 454 405 246 56 134 112 225 103 97 61 110 54 52 128 190 109 193 96 98 264 119 421 325 109 66 4371 1745.7600000000 102 4371 5 5 1745.6200000000 1746.0100000000 0.3900000000 264 7880 2.0000000000 1 1 1745.7600000000 687.2000000000 5 100 687.2000000000 False False 1880 369 472 207 508 4372 1747.7800000000 102 4372 103 88 1747.2000000000 1749.6200000000 2.4200000000 265 7885 1.0000000000 1 1 1747.7800000000 345.4772727272 88 100 345.4772727272 False False 245 236 124 197 196 242 358 344 249 2032 197 249 338 153 330 259 154 252 553 276 219 149 220 307 472 1940 445 172 168 148 1165 152 427 178 239 341 172 242 204 528 279 315 98 626 342 289 143 204 313 170 547 523 622 211 263 194 113 217 256 161 139 77 307 212 378 306 151 228 255 189 147 137 117 194 1414 150 264 2427 211 178 165 337 179 208 68 625 326 255 4373 1754.2500000000 102 4373 69 67 1753.7100000000 1755.0600000000 1.3500000000 269 1682 0.7500000000 2 4 1754.2200000000 165.5310970159 67 100 208.4477611940 False False 372 317 327 111 469 217 152 515 242 111 180 144 58 76 514 96 278 129 78 93 120 113 160 297 125 174 291 128 173 276 195 103 242 221 91 86 70 143 206 150 204 122 267 155 198 151 112 529 76 388 259 330 312 268 92 402 400 238 481 157 128 69 243 67 184 114 177 4374 1757.4900000000 102 4374 34 34 1756.6300000000 1758.0200000000 1.3900000000 270 7883 1.0000000000 1 1 1757.4900000000 114.9705882352 34 100 114.9705882352 False False 153 79 115 71 65 187 112 103 85 90 85 81 178 146 56 176 87 61 182 140 114 122 102 80 137 182 145 87 145 124 68 63 68 220 4375 1761.8800000000 102 4375 8 8 1761.5300000000 1762.4600000000 0.9300000000 271 7884 1.0000000000 1 1 1761.8800000000 75.3750000000 8 33 75.3750000000 False False 57 88 65 67 77 69 124 56 4376 1767.3500000000 102 4376 9 8 1766.9700000000 1767.7600000000 0.7900000000 272 1708 0.6000000000 2 5 1767.3500000000 100.0000000000 8 83 120.6250000000 False False 97 126 120 64 220 171 84 83 4377 1776.9800000000 102 4377 37 33 1776.2400000000 1777.7700000000 1.5300000000 276 1622 1.4285714285 3 7 1776.7300000000 278.6250828867 33 100 294.7878787878 False False 72 66 91 1983 77 59 63 114 90 1300 62 947 115 71 65 92 70 153 63 52 69 105 168 60 70 112 1376 83 1735 55 87 133 70 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 4378 1785.4100000000 102 4378 11 10 1784.8000000000 1785.7600000000 0.9600000000 278 1664 0.2777777777 32 36 1785.2200000000 175.7175296947 10 67 97.8000000000 False False 89 56 221 63 60 161 87 102 87 52 4379 1790.5200000000 102 4379 103 86 1789.5400000000 1793.7900000000 4.2500000000 280 2186 33.0000000000 1 1 1790.5200000000 562.1279069767 86 100 562.1279069767 False False 89 347 513 156 441 973 209 247 953 6550 250 348 99 273 395 206 282 242 155 174 473 162 247 189 310 4326 469 397 109 473 3861 175 356 432 245 74 212 521 374 263 113 430 471 282 178 217 495 172 512 139 73 276 168 236 196 396 223 112 592 111 323 156 607 193 426 1071 366 155 182 165 93 246 3681 145 145 6152 295 100 269 152 115 115 122 220 637 250 4380 1800.2200000000 102 4380 7 7 1800.1100000000 1800.4300000000 0.3200000000 283 2154 0.6521739130 9 23 1800.2200000000 497.7186934986 7 67 433.4285714285 False False 582 334 156 958 456 143 405 4381 1804.5700000000 102 4381 88 88 1803.5500000000 1806.0800000000 2.5300000000 284 2063 42.0000000000 1 2 1804.6000000000 411.1271605293 88 100 2511.2613636363 False False 4510 4508 2068 5126 993 3942 549 1508 3129 926 891 3745 584 2655 759 2923 5796 4111 819 5823 4868 2536 2224 1074 1856 772 940 3745 701 2138 563 3847 2279 2248 5479 2252 3570 1440 3911 2021 5114 1167 1591 2218 1480 772 2413 1741 886 4155 1778 747 844 5220 1424 2449 4414 5239 4099 2377 1151 1977 4421 450 833 6075 836 3807 4724 3499 2814 2043 1413 4186 415 4990 846 1080 5496 303 4647 731 3841 781 1498 707 779 2691 4382 1813.6000000000 102 4382 88 88 1812.2000000000 1814.4700000000 2.2700000000 287 1861 25.5000000000 2 2 1813.6200000000 100.0000000000 88 100 5771.6136363636 False False 4770 3223 3118 9571 10501 5586 10277 6425 6218 390 6142 9346 7200 5078 9434 605 7766 9447 6465 8106 9399 3982 6982 6431 6716 407 6242 7124 9629 2337 223 4202 7153 346 9786 8823 2821 6544 3234 6312 4057 7168 2251 7038 6196 6428 4566 7295 9616 10488 6055 6245 6338 4280 9432 399 11302 9563 8558 483 1456 1881 4093 11319 9290 7582 9440 3817 3255 4950 3151 3575 242 3923 162 4895 11053 410 5277 9685 7937 6347 4751 7166 2647 5927 7146 406 4383 1817.8900000000 102 4383 50 44 1815.2500000000 1820.1600000000 4.9100000000 287 1856 0.3823529411 46 68 1817.5300000000 2750.0165685565 44 100 3742.9772727272 False False 85 7014 9657 9303 3966 100 908 75 7760 218 6929 6260 142 155 4260 85 5430 88 91 6486 5205 6385 4539 7989 9535 6009 5052 6020 7594 10411 224 5364 7306 95 7809 90 72 71 92 104 79 100 66 5468 4384 1826.6300000000 102 4384 64 44 1825.1900000000 1827.5000000000 2.3100000000 291 7873 1.0000000000 1 1 1826.6300000000 94.1590909090 44 100 94.1590909090 False False 119 98 72 58 78 82 92 63 116 76 98 88 66 110 74 116 175 76 114 107 66 186 89 107 102 75 100 153 87 77 70 76 110 60 92 89 98 76 132 62 54 138 74 92 4385 1835.6800000000 102 4385 5 5 1835.5300000000 1835.8500000000 0.3200000000 294 1829 0.7282608695 25 92 1835.6200000000 654.8492094953 5 100 1248.0000000000 False False 2266 1049 867 367 1691 4386 1840.1600000000 102 4386 92 88 1839.2900000000 1841.0800000000 1.7900000000 296 2590 0.6976744186 30 43 1840.8200000000 1009.4072500694 88 100 466.5568181818 False False 202 315 377 441 282 390 701 614 423 3260 205 638 565 345 155 238 431 476 553 479 460 186 389 355 617 1171 672 452 391 210 942 199 606 269 583 1024 195 232 297 1500 224 753 123 370 424 253 90 529 333 275 902 638 420 419 229 283 450 561 1110 263 108 128 233 387 427 605 135 341 152 326 103 62 112 211 379 339 374 2027 397 212 609 809 261 95 104 1073 341 218 4387 1848.1300000000 102 4387 5 5 1847.7700000000 1848.4400000000 0.6700000000 301 2502 3.1428571428 1 7 1848.2300000000 935.4066675790 5 100 3360.0000000000 False False 6146 1605 2042 1198 5809 4388 1851.2500000000 102 4388 87 85 1850.3800000000 1851.8600000000 1.4800000000 301 2504 5.8333333333 1 6 1851.3300000000 8148.0477452660 85 100 1655.0000000000 False False 2645 743 521 230 299 1171 218 1000 844 363 83 2527 601 397 368 339 81 6892 4783 248 520 1105 590 3456 1047 2283 198 103 607 467 10769 243 334 9687 1898 571 406 11022 500 7707 457 8864 794 362 447 1047 212 78 2024 7807 4503 536 520 366 126 375 378 392 381 323 550 203 337 6818 167 904 549 749 638 314 122 976 991 3105 194 1088 102 180 5206 2145 224 322 6283 414 236 4389 1856.5800000000 102 4389 72 68 1856.1500000000 1857.3900000000 1.2400000000 303 7874 1.0000000000 1 1 1856.5800000000 157.0000000000 68 100 157.0000000000 False False 54 105 64 216 73 54 62 186 123 354 351 146 101 88 103 246 281 160 211 78 249 285 133 320 139 121 87 105 98 57 96 85 211 100 109 97 492 354 68 161 55 266 407 266 171 104 131 218 166 264 72 83 101 163 92 59 74 71 65 74 128 163 163 198 74 220 301 104 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 4390 1860.4600000000 102 4390 81 80 1859.8300000000 1861.1000000000 1.2700000000 304 2385 0.4844720496 28 161 1860.5200000000 5780.3725753821 80 100 1364.0625000000 False False 1690 277 129 181 241 547 114 504 185 1852 211 97 2024 287 259 147 6124 3072 212 891 404 2834 1460 1745 73 378 897 65 9389 108 69 8056 1274 428 160 9043 141 6269 106 7853 597 258 158 542 136 1439 6241 4169 201 363 249 90 261 181 139 68 242 172 245 4966 142 347 110 182 159 127 86 292 1184 1998 140 2108 254 61 4311 1428 154 5118 299 112 4391 1866.3800000000 102 4391 74 61 1865.1400000000 1867.2000000000 2.0600000000 305 2319 10.3333333333 7 9 1866.2300000000 1606.2175240021 61 100 466.9016393442 False False 71 91 79 81 181 95 135 5339 89 104 76 79 89 61 181 92 97 128 112 139 4623 105 65 2710 68 80 129 100 126 96 182 119 105 103 98 60 104 136 64 110 76 82 100 196 105 71 110 61 130 71 79 88 3768 86 6301 112 151 98 124 64 106 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 4392 1871.2700000000 102 4392 23 21 1870.9000000000 1872.3100000000 1.4100000000 307 2280 0.6451612903 10 62 1872.0900000000 739.0346333306 21 100 1217.9523809523 False False 75 57 5822 56 88 111 4073 3020 112 67 93 77 90 140 119 60 4611 77 6611 98 120 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 4393 1876.8000000000 102 4393 88 87 1874.7000000000 1877.6000000000 2.9000000000 308 3174 0.7454545454 22 55 1876.8000000000 11970.2336308112 87 100 1991.4367816092 False False 1744 541 401 225 416 917 749 1067 536 6316 437 162 2815 285 409 335 148 7015 4394 101 292 685 848 3330 4167 2473 94 398 461 2900 396 13740 572 109 11810 1525 478 266 13935 205 10064 121 8436 819 446 203 1322 270 67 2040 8207 3244 254 634 608 131 116 556 527 319 102 223 845 417 8475 172 665 311 312 411 157 195 1101 4336 3300 738 6978 520 367 78 6390 2216 368 193 7193 486 625 4394 1881.9000000000 102 4394 84 78 1881.0900000000 1884.0100000000 2.9200000000 311 3067 1.0000000000 10 23 1883.7700000000 1453.7630948462 78 100 468.7307692307 False False 1253 149 105 69 163 358 279 774 323 85 1095 159 154 109 85 2511 2004 101 133 424 323 746 584 383 72 63 342 169 109 231 118 950 308 127 400 92 104 88 355 474 333 104 251 423 2181 2569 161 167 108 76 145 81 110 128 106 138 194 2376 69 168 132 223 167 137 70 286 580 1597 734 358 152 1714 1106 238 80 2463 151 114 4395 1887.4500000000 102 4395 5 5 1887.3300000000 1887.6400000000 0.3100000000 311 7875 1.0000000000 1 1 1887.4500000000 76.8000000000 5 50 76.8000000000 False False 57 92 58 102 75 4396 1893.5400000000 102 4396 42 40 1892.5500000000 1894.0500000000 1.5000000000 313 3301 7.0000000000 1 1 1893.5400000000 174.2000000000 40 100 174.2000000000 False False 501 182 61 165 94 220 207 184 122 189 119 66 257 71 109 256 125 178 82 149 975 62 67 233 773 53 89 89 118 97 167 87 58 76 111 166 93 150 74 93 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 4397 1897.2500000000 102 4397 37 36 1896.6000000000 1897.7200000000 1.1200000000 314 3345 0.5263157894 11 38 1897.2500000000 1119.2081450225 36 100 480.2222222222 False False 143 76 63 93 63 691 330 811 537 62 363 458 311 345 1548 106 1329 144 1498 1147 815 140 223 910 263 69 124 949 122 511 409 58 780 736 243 818 4398 1900.0000000000 102 4398 21 19 1899.5300000000 1900.6000000000 1.0700000000 314 7877 1.0000000000 1 1 1900.0000000000 72.4210526315 19 100 72.4210526315 False False 84 77 60 109 84 79 68 76 52 62 59 62 53 106 80 92 60 56 57 4399 1905.6200000000 102 4399 30 24 1904.5700000000 1906.5200000000 1.9500000000 315 7876 1.0000000000 1 1 1905.6200000000 85.8750000000 24 67 85.8750000000 False False 96 141 77 68 87 81 79 71 108 65 65 107 79 53 71 119 62 82 67 93 72 161 67 90 4400 1909.1000000000 102 4400 18 17 1908.3600000000 1909.8200000000 1.4600000000 315 3382 15.0000000000 1 1 1909.1000000000 526.3529411764 17 100 526.3529411764 False False 2038 66 68 60 2858 77 1083 60 119 110 110 119 85 585 1355 70 85 4401 1911.3200000000 102 4401 10 10 1911.0500000000 1911.5200000000 0.4700000000 315 7871 1.0000000000 1 1 1911.3200000000 140.2000000000 10 100 140.2000000000 False False 404 140 130 59 78 97 199 144 82 69 4402 1914.6200000000 102 4402 84 70 1913.9900000000 1918.4400000000 4.4500000000 316 2675 1.0000000000 1 5 1917.4900000000 1510.8315430324 70 100 442.1000000000 False False 76 61 90 355 123 187 397 145 5206 161 814 181 95 81 90 513 290 202 198 334 396 307 4686 197 107 2278 156 299 144 242 67 129 77 418 65 214 178 227 156 347 128 456 181 261 196 109 197 453 194 904 57 80 61 397 226 149 117 133 102 182 1133 199 3567 292 143 214 94 62 259 112 4403 1920.9400000000 102 4403 29 25 1920.0400000000 1921.6000000000 1.5600000000 316 2676 1.0000000000 8 10 1920.8400000000 257.6646259661 25 100 124.2400000000 False False 185 94 80 57 93 100 99 95 59 80 136 71 118 129 81 490 134 492 56 71 85 86 59 75 81 4404 1927.9700000000 102 4404 15 15 1927.4800000000 1929.0100000000 1.5300000000 322 2780 2.5000000000 4 4 1927.9200000000 100.0000000000 15 67 113.4000000000 False False 139 67 68 97 54 55 75 85 54 58 74 311 76 336 152 4405 1932.6200000000 102 4405 65 62 1932.0200000000 1933.3400000000 1.3200000000 323 2971 2.0000000000 1 1 1932.6200000000 137.7419354838 62 100 137.7419354838 False False 184 88 117 72 377 123 145 158 134 135 108 115 117 95 163 137 59 116 131 154 61 169 66 125 145 278 195 84 142 116 279 133 164 212 51 167 86 178 186 219 136 233 67 91 79 135 184 88 62 205 116 104 86 106 86 71 80 209 203 112 207 96 4406 1936.6700000000 102 4406 11 10 1935.3000000000 1937.4000000000 2.1000000000 326 7872 1.0000000000 1 1 1936.6700000000 98.9000000000 10 67 98.9000000000 False False 83 85 166 127 76 146 72 73 91 70 4407 1940.3800000000 102 4407 85 85 1939.4000000000 1940.9900000000 1.5900000000 326 2822 4.0000000000 1 1 1940.3800000000 1564.0941176470 85 100 1564.0941176470 False False 433 349 309 2900 1093 649 1384 2145 481 3737 2463 2653 1372 625 1358 151 244 3339 3307 821 621 624 2183 1882 3644 3555 4003 444 621 301 998 485 4446 110 726 3554 218 2220 353 6650 292 3063 349 3844 4482 2486 722 2751 1337 2019 4438 2657 2824 290 1885 54 2022 316 3514 178 223 317 753 1606 774 1315 229 331 1099 419 472 1021 578 543 1308 2391 982 488 404 2192 553 2109 432 3440 1995 4408 1945.7400000000 102 4408 95 88 1944.0500000000 1946.8600000000 2.8100000000 327 3003 3.0000000000 1 1 1945.7400000000 556.5227272727 88 100 556.5227272727 False False 128 334 426 752 337 794 152 93 609 5461 520 1552 144 319 370 275 229 930 266 227 405 283 230 172 199 4924 261 374 193 598 2692 198 247 73 337 199 123 108 167 121 364 248 216 223 572 336 252 169 455 1307 267 189 130 261 163 281 726 344 782 197 877 151 414 138 585 171 450 927 319 133 211 283 149 234 2467 133 206 5451 223 113 243 228 132 312 174 292 320 334 4409 1950.3500000000 102 4409 7 7 1950.0700000000 1950.7500000000 0.6800000000 328 5502 0.4000000000 5 5 1950.3500000000 100.0000000000 7 50 76.7142857142 False False 100 70 67 60 118 66 56 4410 1954.0900000000 102 4410 5 5 1953.8300000000 1954.4200000000 0.5900000000 330 3688 0.7500000000 26 32 1954.0400000000 150.0327653333 5 83 163.4000000000 False False 87 260 117 249 104 4411 1959.7800000000 102 4411 87 86 1958.8900000000 1960.4300000000 1.5400000000 332 5914 0.2500000000 1 16 1959.8800000000 1613.0600809581 86 100 561.0813953488 False False 425 231 404 772 431 1146 142 342 584 5822 655 192 351 493 641 167 769 296 727 273 537 274 524 426 501 2497 293 376 84 632 1739 457 299 934 217 257 790 259 338 548 172 271 506 992 659 534 389 494 588 380 293 927 488 379 121 451 483 311 120 481 413 380 380 425 241 690 679 241 821 381 418 483 640 119 76 2299 516 174 611 245 140 755 223 299 588 132 4412 1964.4700000000 102 4412 78 77 1963.7100000000 1965.0600000000 1.3500000000 334 3701 0.1111111111 2 27 1964.4600000000 774.0127982227 77 100 266.4155844155 False False 137 183 294 633 426 368 153 262 436 140 604 251 183 385 328 591 328 119 301 233 266 273 394 274 272 112 152 263 251 430 243 75 247 168 429 114 142 129 275 275 114 159 242 330 465 322 218 321 214 179 498 343 589 196 114 108 340 368 148 204 412 153 331 153 181 257 113 148 68 318 148 396 199 109 113 402 402 4413 1978.6300000000 102 4413 86 84 1978.1500000000 1979.2600000000 1.1100000000 336 3717 17.0000000000 1 1 1978.6300000000 379.6190476190 84 100 379.6190476190 False False 266 443 272 519 219 362 296 441 422 407 761 337 254 228 146 407 597 551 461 758 194 527 498 814 74 480 530 133 164 249 858 136 524 663 208 290 367 1264 400 687 131 676 587 318 177 383 199 483 478 494 451 437 286 159 457 754 608 145 179 164 331 238 300 528 128 328 392 274 263 164 60 323 326 222 499 150 587 403 263 228 98 613 270 127 4414 1984.1600000000 102 4414 5 5 1984.1200000000 1984.2500000000 0.1300000000 338 3740 0.9551282051 17 156 1984.1200000000 5160.7743015485 5 100 7348.6000000000 False False 9830 6931 4408 4671 10903 4415 1987.2400000000 102 4415 33 29 1986.1300000000 1988.1300000000 2.0000000000 338 3745 0.2000000000 12 25 1987.3800000000 166.6565051102 29 100 93.1724137931 False False 85 93 70 58 51 186 96 91 88 109 78 71 88 107 67 139 60 73 80 64 96 122 156 68 94 77 91 157 87 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 4416 1997.3400000000 102 4416 88 88 1996.8700000000 1997.7600000000 0.8900000000 341 3840 0.9240506329 12 79 1997.3400000000 1368.9038669113 88 100 3093.2727272727 False False 926 1923 3733 7059 3969 3538 1717 4611 5211 2185 3762 12640 3831 1821 2893 274 2949 9551 3432 2362 5668 2119 4331 4789 3914 1451 4826 4336 1264 1527 951 3677 3494 634 2929 2958 687 1702 1855 7299 1257 2702 958 1747 5386 2810 1374 4388 3520 6169 5941 3053 2758 1577 2606 398 5310 6150 9256 287 1348 885 1112 3595 4033 2901 1215 4269 1710 1933 2315 1342 169 3435 1481 2455 1939 2150 5599 1587 3369 3067 1300 1327 1584 5548 3638 457 4417 2004.2100000000 102 4417 17 17 2002.7800000000 2004.8800000000 2.1000000000 344 7924 1.0000000000 1 1 2004.2100000000 98.2941176470 17 67 98.2941176470 False False 111 147 107 63 105 119 74 75 68 201 86 66 103 80 93 110 63 4418 2028.9100000000 102 4418 97 79 2027.3700000000 2032.1600000000 4.7900000000 352 7923 1.0000000000 1 1 2028.9100000000 141.7721518987 79 100 141.7721518987 False False 79 123 133 187 208 183 137 111 351 135 183 244 169 131 152 177 246 180 162 138 132 144 127 87 83 78 227 79 172 105 60 141 106 275 249 83 52 195 169 75 66 80 179 68 148 119 112 193 112 112 63 136 228 201 163 158 178 58 122 105 178 124 124 114 122 142 132 135 103 112 139 187 232 105 138 75 126 91 152 4419 2033.9100000000 102 4419 5 5 2033.5800000000 2034.1800000000 0.6000000000 354 3412 0.6875000000 13 16 2033.9400000000 138.3113895644 5 100 260.0000000000 False False 296 110 121 495 278 4420 2045.8300000000 102 4420 29 25 2044.7900000000 2047.5000000000 2.7100000000 359 3437 2.0000000000 1 1 2045.8300000000 82.8800000000 25 80 82.8800000000 False False 57 104 76 174 63 58 78 161 66 56 71 98 66 64 69 54 59 86 86 58 59 97 76 172 64 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 4421 2079.1000000000 102 4421 88 88 2078.3300000000 2080.4800000000 2.1500000000 374 3443 0.7272727272 39 99 2079.0900000000 825.9973952615 88 100 4262.1022727272 False False 2209 1827 7558 2623 11295 15267 2725 4112 14618 8982 2973 3924 2223 1949 13388 870 2422 3900 4562 3119 2976 1337 4246 3080 3997 8409 4639 1807 944 5520 8480 2846 5135 360 2635 4775 1455 3349 1352 7293 1960 3339 866 4355 5848 2562 1580 3292 14928 2006 5057 3846 4784 2075 2780 540 2105 2537 3239 729 7136 1624 1854 1142 15246 3154 14073 11520 1532 2643 2302 1137 297 2732 2994 2196 3773 10401 4194 974 2123 3477 1405 2419 735 5148 14748 477 4422 2091.3400000000 102 4422 80 58 2089.8400000000 2092.5700000000 2.7300000000 378 3612 13.0000000000 1 1 2091.3400000000 152.4137931034 58 100 152.4137931034 False False 79 61 65 79 68 99 65 114 99 969 105 86 102 175 174 79 58 86 146 532 215 411 57 190 55 169 64 266 63 166 137 91 100 89 57 218 170 122 61 77 72 115 68 59 103 148 92 75 60 146 100 105 1034 66 180 77 241 80 4423 2098.9100000000 102 4423 32 29 2097.6700000000 2099.6800000000 2.0100000000 380 3645 0.6307692307 42 65 2098.4600000000 852.4876595256 29 100 249.5517241379 False False 57 59 172 92 1183 101 95 76 61 895 57 80 714 84 63 76 78 76 65 72 101 84 100 784 1778 56 56 57 65 4424 2112.6200000000 102 4424 23 21 2111.4900000000 2113.3200000000 1.8300000000 384 7926 1.0000000000 1 1 2112.6200000000 70.0952380952 21 60 70.0952380952 False False 69 80 88 69 64 68 58 78 68 69 63 83 59 64 86 75 70 64 60 83 54 4425 2136.1600000000 102 4425 71 60 2134.0600000000 2136.8400000000 2.7800000000 394 4455 24.0000000000 1 1 2136.1600000000 218.1166666666 60 100 218.1166666666 False False 117 186 302 126 81 407 133 326 163 87 250 320 233 137 240 91 147 408 314 243 173 285 78 363 258 310 65 87 220 501 268 251 362 246 134 68 148 243 226 217 293 229 113 245 218 319 232 251 195 80 315 101 597 65 215 193 73 140 311 88 4426 2142.3000000000 102 4426 72 72 2141.4500000000 2144.4600000000 3.0100000000 395 4300 0.9328859060 39 149 2142.3100000000 6279.6778920070 72 100 5560.0277777777 False False 1286 7852 1422 12860 1114 2873 6241 4388 2282 15513 2125 1128 2224 10321 14273 4276 1920 10779 654 3500 4196 16077 3916 7601 1255 2033 15948 13212 13039 874 2063 8102 18333 10577 13432 424 14900 4360 2417 679 5839 1822 10178 3897 3758 4739 10686 4298 10292 10743 13134 1303 950 9898 2759 1986 1961 3069 8448 1373 304 697 2882 1629 581 8533 2809 863 2007 379 4576 3460 4427 2150.5600000000 102 4427 5 5 2150.2100000000 2150.9100000000 0.7000000000 398 7925 1.0000000000 1 1 2150.5600000000 71.8000000000 5 67 71.8000000000 False False 81 66 71 65 76 4428 2159.2600000000 102 4428 26 23 2158.4300000000 2160.4100000000 1.9800000000 400 4298 7.0000000000 1 1 2159.2600000000 117.2608695652 23 100 117.2608695652 False False 76 68 56 76 118 65 61 253 143 76 74 60 88 69 99 71 184 300 69 126 119 178 268 4429 2171.6800000000 102 4429 65 52 2170.2700000000 2173.4800000000 3.2100000000 401 4270 5.0000000000 1 1 2171.6800000000 152.4038461538 52 100 152.4038461538 False False 82 98 60 151 86 207 75 345 86 84 135 151 68 109 105 87 120 274 79 594 129 143 60 156 95 71 101 631 595 127 92 114 124 533 109 131 160 96 134 101 84 92 92 61 60 78 87 69 78 294 112 120 4430 2181.0000000000 102 4430 18 17 2180.5100000000 2181.7800000000 1.2700000000 402 4504 0.2941176470 12 17 2181.1900000000 123.6165197403 17 100 81.5882352941 False False 70 69 76 81 65 61 133 61 85 110 62 109 95 90 65 56 99 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 4431 2192.9200000000 102 4431 6 6 2192.4900000000 2193.2800000000 0.7900000000 409 6317 0.5000000000 4 20 2192.8800000000 259.0670827618 6 100 467.1666666666 False False 349 635 1154 52 213 400 4432 2200.2200000000 102 4432 60 54 2199.4400000000 2201.3800000000 1.9400000000 411 7921 1.0000000000 1 1 2200.2200000000 85.1851851851 54 100 85.1851851851 False False 82 106 54 86 95 66 112 81 93 72 73 65 141 113 71 76 75 63 71 102 127 76 75 58 98 67 75 74 68 135 62 67 61 94 109 156 148 61 57 52 61 62 124 67 55 67 85 69 111 88 68 99 61 166 4433 2224.8800000000 102 4433 36 28 2223.8000000000 2225.7000000000 1.9000000000 420 4489 0.6000000000 4 5 2224.8800000000 144.3459404567 28 100 86.5000000000 False False 56 72 95 58 72 149 59 64 66 101 79 78 70 134 67 79 109 70 112 129 154 69 71 62 78 53 100 116 4434 2231.9300000000 102 4434 6 6 2231.5800000000 2232.3100000000 0.7300000000 423 7920 1.0000000000 1 1 2231.9300000000 70.8333333333 6 67 70.8333333333 False False 69 60 84 73 54 85 4435 2244.9300000000 102 4435 79 78 2244.0700000000 2246.9100000000 2.8400000000 427 3978 21.0000000000 1 1 2244.9300000000 564.6538461538 78 100 564.6538461538 False False 232 343 271 1243 207 398 513 680 4336 284 1135 349 212 379 75 757 1121 454 252 886 136 619 364 688 1232 431 610 165 140 199 592 989 482 189 301 273 937 280 534 96 575 522 316 124 486 272 998 507 414 454 394 252 1043 938 1419 176 139 316 383 319 262 432 340 310 160 118 191 376 5648 297 51 614 379 179 254 72 559 370 4436 2265.6800000000 102 4436 7 6 2265.1500000000 2266.7200000000 1.5700000000 432 3933 1.5000000000 2 2 2265.5600000000 100.0000000000 6 50 148.8333333333 False False 50 75 82 77 52 557 4437 2273.3900000000 102 4437 7 6 2272.9100000000 2274.1700000000 1.2600000000 435 7919 1.0000000000 1 1 2273.3900000000 74.5000000000 6 83 74.5000000000 False False 60 95 75 83 66 68 4438 2289.8600000000 102 4438 128 67 2284.7600000000 2293.7200000000 8.9600000000 438 4067 0.9178082191 34 146 2286.2100000000 2169.5656000497 67 100 8354.4925373134 False False 9860 6016 8904 8759 757 13504 11969 14101 7616 6662 10812 14147 13331 7442 3990 10708 8222 16054 213 15338 5157 76 1921 15255 51 9549 11560 6167 6929 6230 17478 8345 12553 2645 14604 15132 13851 4388 6242 7914 17001 15896 16233 8564 3283 7355 7103 10204 73 1681 7638 13486 6922 4572 2520 4464 3957 141 11892 348 4743 5907 16314 6072 12287 2227 14416 4439 2301.7800000000 102 4439 49 40 2301.2100000000 2302.9400000000 1.7300000000 440 4661 33.0000000000 1 1 2301.7800000000 340.8500000000 40 100 340.8500000000 False False 403 75 73 65 125 116 691 69 87 1399 692 79 79 158 189 119 67 114 265 297 74 139 153 267 161 78 66 239 1168 1604 70 77 74 639 56 616 1052 258 137 1544 4440 2304.3300000000 102 4440 6 6 2303.7100000000 2304.8300000000 1.1200000000 441 4705 0.5263157894 5 38 2304.2400000000 562.6576623496 6 100 411.5000000000 False False 74 654 418 299 405 619 4441 2341.8700000000 102 4441 6 5 2341.6100000000 2342.6700000000 1.0600000000 457 4621 0.8333333333 41 48 2341.8200000000 170.4773815985 5 100 230.6000000000 False False 280 239 113 185 336 4442 2352.4700000000 102 4442 23 22 2351.1600000000 2354.0500000000 2.8900000000 462 7922 1.0000000000 1 1 2352.4700000000 81.8181818181 22 100 81.8181818181 False False 90 94 89 68 51 129 94 76 59 60 69 68 65 90 90 78 68 55 94 165 57 91 4443 2359.5700000000 102 4443 83 82 2358.9600000000 2360.3600000000 1.4000000000 463 4760 0.8135593220 36 59 2359.5600000000 169.3917329220 82 100 273.2926829268 False False 373 122 132 398 111 329 220 400 302 196 355 576 182 253 313 425 425 500 388 360 74 559 312 330 250 271 163 202 141 264 121 430 186 206 343 121 476 189 217 57 317 449 163 110 275 149 218 391 468 787 267 243 193 301 330 338 244 149 156 185 256 141 384 134 214 172 294 169 116 130 310 292 210 328 178 176 434 183 135 680 215 254 4444 2408.9000000000 102 4444 5 5 2408.7100000000 2409.0000000000 0.2900000000 481 4532 0.4444444444 16 45 2414.5400000000 386.0371451738 5 100 462.0000000000 False False 593 397 335 236 749 4445 2411.9600000000 102 4445 12 12 2411.5200000000 2412.5900000000 1.0700000000 481 6193 0.1875000000 14 16 2411.6700000000 143.5631339449 12 50 69.0833333333 False False 53 62 82 57 52 116 82 60 66 82 58 59 4446 2414.4900000000 102 4446 5 5 2414.1200000000 2414.9500000000 0.8300000000 481 4550 19.0000000000 1 1 2414.4900000000 457.6000000000 5 100 457.6000000000 False False 647 336 237 318 750 4447 2515.4100000000 102 4447 17 15 2514.4800000000 2516.5600000000 2.0800000000 510 4608 0.2187500000 16 32 2515.3500000000 250.0539594391 15 83 149.8666666666 False False 84 297 250 96 160 187 64 164 79 203 78 242 97 165 82 4448 2550.6000000000 102 4448 26 22 2549.6300000000 2551.4500000000 1.8200000000 517 7911 1.0000000000 1 1 2550.6000000000 109.1363636363 22 100 109.1363636363 False False 79 95 69 126 80 74 294 92 116 129 75 84 155 93 69 92 61 102 178 136 94 108 4449 2571.7800000000 102 4449 14 13 2571.4500000000 2572.6400000000 1.1900000000 524 4995 5.0000000000 1 1 2571.7800000000 71.5384615384 13 83 71.5384615384 False False 61 112 79 80 68 55 52 87 64 67 72 76 57 4450 2604.4400000000 102 4450 30 24 2603.0900000000 2605.7400000000 2.6500000000 530 7912 1.0000000000 1 1 2604.4400000000 76.5833333333 24 60 76.5833333333 False False 76 78 67 61 84 79 70 69 70 55 84 89 67 93 65 105 58 92 58 98 55 84 110 71 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 4451 2621.5400000000 102 4451 100 88 2619.3100000000 2625.0200000000 5.7100000000 531 5012 0.6558441558 36 154 2621.2200000000 4251.9152572549 88 100 11526.6477272727 False False 10984 9235 5493 12977 10671 16032 17822 16804 13732 1882 17173 12636 15008 11637 15990 6488 7535 16975 18135 15278 11825 5975 18819 17281 19015 1237 16922 6559 11217 8636 964 4949 19605 2808 11564 19354 6723 15403 6220 12707 10867 18484 3676 18018 14216 18689 6876 15305 13429 13226 15406 19043 19031 10222 13736 3916 17419 10225 13742 4840 4779 5272 8156 15946 18420 16091 15360 11922 6339 8609 6848 5180 1698 8368 1249 12679 18553 2740 13586 11831 9468 16463 6228 16605 3125 17832 16581 3781 4452 2627.6400000000 102 4452 7 7 2627.2700000000 2627.9800000000 0.7100000000 533 7909 1.0000000000 1 1 2627.6400000000 108.0000000000 7 100 108.0000000000 False False 107 141 104 72 74 179 79 4453 2651.8500000000 102 4453 13 12 2650.8800000000 2652.9400000000 2.0600000000 542 7902 2.0000000000 1 1 2651.8500000000 73.5000000000 12 100 73.5000000000 False False 88 60 62 55 66 140 77 70 83 61 54 66 4454 2668.0900000000 102 4454 12 11 2667.4400000000 2669.3000000000 1.8600000000 546 4936 0.4166666666 51 60 2668.1800000000 196.4055368105 11 100 130.6363636363 False False 55 160 112 116 61 61 142 188 244 61 237 4455 2693.5300000000 102 4455 9 7 2693.1500000000 2694.6600000000 1.5100000000 554 7910 1.0000000000 1 1 2693.5300000000 83.4285714285 7 33 83.4285714285 False False 107 70 81 92 73 79 82 4456 2701.1300000000 102 4456 25 25 2700.4900000000 2702.2000000000 1.7100000000 556 4883 0.4375000000 8 16 2701.1000000000 266.0667916113 25 100 154.8400000000 False False 111 225 162 155 165 227 103 112 94 229 165 122 209 94 165 86 171 62 116 220 291 238 67 119 163 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 4457 2716.5000000000 102 4457 5 5 2716.0200000000 2716.9600000000 0.9400000000 561 4902 0.8550724637 31 138 2716.5000000000 1051.6614514316 5 100 1049.2000000000 False False 968 689 805 549 2235 4458 2721.9700000000 102 4458 19 17 2720.7700000000 2722.6900000000 1.9200000000 562 4828 0.5172413793 57 87 2722.0400000000 579.7637990778 17 100 227.1176470588 False False 67 630 67 72 423 76 314 82 71 129 67 90 71 64 83 425 1130 4459 2733.4400000000 102 4459 6 5 2733.0200000000 2733.9000000000 0.8800000000 565 4811 3.0000000000 4 4 2733.5000000000 100.0000000000 5 83 99.0000000000 False False 116 112 124 63 80 4460 2738.7800000000 102 4460 16 16 2737.8600000000 2739.6800000000 1.8200000000 566 7913 1.0000000000 1 1 2738.7800000000 72.6250000000 16 100 72.6250000000 False False 62 77 63 56 70 57 66 59 109 76 57 103 69 80 99 59 4461 2742.2900000000 102 4461 5 5 2741.9300000000 2743.0500000000 1.1200000000 567 4879 15.0000000000 1 1 2742.2900000000 206.8000000000 5 100 206.8000000000 False False 159 164 147 135 429 4462 2789.2000000000 102 4462 53 43 2786.9500000000 2790.5900000000 3.6400000000 576 5257 2.0000000000 1 1 2789.2000000000 102.6744186046 43 67 102.6744186046 False False 128 148 121 67 76 184 167 71 95 77 69 114 63 101 145 80 74 135 86 55 154 172 82 169 54 111 164 66 96 84 67 69 57 72 112 83 65 61 165 135 73 93 155 4463 2802.1100000000 102 4463 29 23 2801.1400000000 2803.5300000000 2.3900000000 578 7915 0.5000000000 4 8 2802.1400000000 180.1291520703 23 100 136.7391304347 False False 89 200 182 141 125 198 79 59 215 61 86 202 95 89 72 208 113 143 253 235 94 81 125 4464 2806.9900000000 102 4464 5 5 2806.5900000000 2807.6100000000 1.0200000000 579 5281 4.5000000000 1 2 2806.9200000000 133.7194014551 5 100 198.4000000000 False False 230 115 101 149 397 4465 2809.7700000000 102 4465 23 22 2808.7600000000 2810.4000000000 1.6400000000 579 5265 0.3478260869 13 23 2809.4600000000 261.5115508823 22 100 126.6818181818 False False 95 137 155 85 137 127 110 100 100 72 304 109 162 96 167 77 148 153 182 79 97 95 4466 2833.0900000000 102 4466 5 5 2832.8900000000 2833.3500000000 0.4600000000 585 5158 0.8395061728 35 162 2833.0900000000 1766.2314570916 5 100 2697.0000000000 False False 2759 1468 2043 1352 5863 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 4467 2866.4400000000 102 4467 5 5 2865.9600000000 2866.7000000000 0.7400000000 593 5203 0.7200000000 32 75 2866.2700000000 379.0608776477 5 100 453.2000000000 False False 471 236 343 231 985 4468 2877.3400000000 102 4468 6 6 2876.5400000000 2877.7600000000 1.2200000000 595 7895 0.3333333333 6 6 2877.5200000000 100.0000000000 6 60 79.1666666666 False False 63 72 61 55 148 76 4469 2927.2600000000 102 4469 12 9 2926.2000000000 2928.6200000000 2.4200000000 603 7896 0.2142857142 8 14 2927.4100000000 147.2217404244 9 60 100.5555555555 False False 171 79 141 81 66 147 69 93 58 4470 2936.2300000000 102 4470 21 16 2934.9000000000 2937.7300000000 2.8300000000 604 7132 4.0000000000 1 1 2936.2300000000 97.8125000000 16 83 97.8125000000 False False 66 82 94 113 73 68 183 66 90 162 88 94 123 130 67 66 4471 3085.1700000000 102 4471 19 17 3083.9900000000 3086.9200000000 2.9300000000 638 7897 1.0000000000 1 2 3085.1000000000 113.0048460252 17 50 73.0588235294 False False 61 74 73 62 52 60 87 157 85 55 74 55 52 73 67 87 68 4472 3096.1100000000 102 4472 7 5 3095.4200000000 3096.4200000000 1.0000000000 641 5127 22.0000000000 1 1 3096.1100000000 116.0000000000 5 100 116.0000000000 False False 136 61 84 77 222 4473 3345.8600000000 102 4473 34 25 3344.5800000000 3348.0400000000 3.4600000000 697 5133 0.4736842105 6 38 3345.5100000000 407.8666247479 25 100 165.6800000000 False False 86 73 428 163 131 75 235 97 104 68 221 170 104 120 211 249 101 80 131 74 175 742 69 75 160 4474 984.3400000000 103 4474 29 28 983.3200000000 985.5500000000 2.2300000000 1 7065 1.0000000000 1 2 984.3200000000 209.0298804786 28 67 901.8571428571 False False 653 2089 838 1175 772 205 806 831 727 136 635 112 1171 957 627 709 82 1199 858 695 895 932 2102 3909 590 94 1374 79 4475 989.0200000000 103 4475 98 83 988.2100000000 989.9600000000 1.7500000000 1 7901 1.0000000000 1 1 989.0200000000 288.5301204819 83 100 288.5301204819 False False 477 148 442 110 425 390 107 134 620 399 215 534 469 255 77 209 224 512 727 151 387 184 89 70 99 163 580 192 102 347 80 190 66 195 392 110 77 149 218 348 195 481 295 500 227 412 632 486 489 100 242 99 138 96 111 144 402 142 209 120 536 688 438 496 214 141 234 527 132 258 128 131 205 183 135 77 637 433 428 340 762 474 168 4476 998.7900000000 103 4476 94 94 998.3800000000 999.2100000000 0.8300000000 6 6785 8.0000000000 1 1 998.7900000000 1120.1808510638 94 100 1120.1808510638 False False 1058 943 1018 1260 1210 1347 1208 1375 1212 1656 1217 1772 915 1334 1130 999 1414 1096 1582 1352 1183 1031 1114 1232 1433 1202 629 1352 965 1072 1157 786 936 937 954 985 1141 933 1104 869 1433 1499 906 1033 1174 1454 975 907 966 984 860 990 1057 1321 1403 1599 966 1010 954 833 1167 1288 1134 1149 757 1078 1128 1045 894 1243 1457 1096 987 1045 1026 965 980 1052 939 838 907 982 1299 646 1383 1106 1235 1042 1041 1328 875 1793 1123 832 4477 1003.8300000000 103 4477 12 9 1002.4300000000 1004.7900000000 2.3600000000 7 7898 1.0000000000 1 1 1003.8300000000 83.0000000000 9 40 83.0000000000 False False 99 63 106 67 155 75 57 68 57 4478 1014.5000000000 103 4478 71 67 1013.7000000000 1015.6600000000 1.9600000000 10 7899 1.0000000000 1 1 1014.5000000000 134.0447761194 67 100 134.0447761194 False False 103 73 136 74 145 83 118 81 57 112 135 169 80 110 60 74 71 264 93 141 170 160 130 167 65 257 110 108 97 240 101 214 165 108 99 90 268 65 116 334 88 144 68 108 85 103 59 234 155 139 238 136 122 215 95 112 134 116 129 123 209 207 146 99 81 98 295 4479 1017.5600000000 103 4479 94 94 1017.0800000000 1018.0300000000 0.9500000000 10 7900 1.0000000000 1 1 1017.5600000000 1434.0957446808 94 100 1434.0957446808 False False 256 346 326 2067 1356 612 3475 1219 791 6788 2181 2855 1569 891 1219 994 995 2129 3712 620 993 376 1491 1186 2516 1145 5015 1913 377 1641 618 6546 376 1177 423 417 1356 342 887 427 2447 649 1349 243 1215 2452 1286 1351 557 354 1129 962 1936 2123 2058 2302 504 298 306 613 1926 660 2228 709 160 694 515 1081 1210 2406 878 946 1344 456 188 309 321 654 415 313 4348 620 2491 10099 634 1830 779 1928 390 1145 407 2989 1612 363 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac Siloxane A104001 101 True False False 1 4480 1030.8500000000 103 4480 95 94 1029.9900000000 1031.3800000000 1.3900000000 15 7 1.0000000000 11 22 1030.8400000000 285.3691213203 94 100 611.1914893617 False False 422 508 447 594 801 405 582 550 797 334 620 1226 292 874 431 482 748 1118 797 1062 720 493 737 342 496 465 671 472 793 722 760 207 353 839 273 530 340 665 222 219 744 792 402 870 881 370 215 279 917 807 483 277 365 836 671 558 345 534 893 259 550 521 527 504 774 686 768 286 477 786 694 799 190 649 596 484 915 1295 434 807 396 442 2205 200 769 767 281 956 561 706 399 972 343 806 4481 1033.8800000000 103 4481 21 20 1033.5800000000 1034.3200000000 0.7400000000 16 7952 1.0000000000 1 1 1033.8800000000 101.3500000000 20 40 101.3500000000 False False 60 173 85 158 69 91 193 161 58 67 173 80 97 61 122 62 88 109 65 55 4482 1044.8200000000 103 4482 27 25 1044.1400000000 1045.4000000000 1.2600000000 20 7950 1.0000000000 1 1 1044.8200000000 101.1600000000 25 83 101.1600000000 False False 115 138 75 120 76 123 79 176 72 56 63 163 134 75 77 53 83 90 65 118 111 153 68 194 52 4483 1047.9500000000 103 4483 95 90 1046.6700000000 1050.2800000000 3.6100000000 20 7951 1.0000000000 1 1 1047.9500000000 240.7333333333 90 100 240.7333333333 False False 199 208 306 261 242 397 360 278 320 128 178 373 236 286 220 268 369 247 283 373 327 285 200 399 346 135 333 255 172 241 203 174 196 69 234 266 105 239 262 331 364 221 180 301 61 247 222 213 192 85 207 173 363 303 244 225 241 340 172 207 96 194 379 107 193 205 367 91 81 327 244 221 183 292 295 158 149 210 322 174 445 234 102 220 236 237 248 326 283 182 4484 1057.9500000000 103 4484 91 90 1057.1600000000 1058.8700000000 1.7100000000 20 7955 1.0000000000 1 1 1057.9500000000 239.5000000000 90 100 239.5000000000 False False 231 289 199 187 217 175 505 230 232 172 434 155 314 251 232 353 352 303 258 163 209 199 138 271 81 197 281 262 283 162 231 324 246 226 211 184 129 305 296 178 267 307 214 135 136 289 195 180 75 237 189 233 247 241 91 208 75 279 154 362 297 255 258 418 97 242 308 258 220 133 241 209 203 271 303 123 313 219 595 109 288 483 270 232 197 208 169 398 211 248 4485 1060.5900000000 103 4485 5 5 1060.5100000000 1060.9000000000 0.3900000000 21 27 0.6956521739 27 46 1060.6400000000 886.5651304015 5 100 3176.0000000000 False False 2921 2843 3255 1992 4869 4486 1064.9000000000 103 4486 92 91 1063.3800000000 1066.9600000000 3.5800000000 21 7953 1.0000000000 1 2 1064.9000000000 100.8341807631 91 100 171.4615384615 False False 203 203 168 151 148 197 137 167 224 315 114 198 96 178 105 109 162 223 170 253 237 157 156 160 143 68 396 207 218 133 147 240 159 201 90 217 124 203 92 167 192 169 118 184 157 132 68 54 172 185 127 113 194 159 140 153 188 162 98 187 136 147 214 118 227 114 106 184 101 51 212 206 225 194 238 131 248 262 179 250 411 250 101 129 174 214 132 132 171 139 219 4487 1068.3000000000 103 4487 12 12 1067.8100000000 1068.9400000000 1.1300000000 22 7954 1.0000000000 1 1 1068.3000000000 76.2500000000 12 33 76.2500000000 False False 51 65 75 62 80 69 63 94 76 101 80 99 4488 1075.8300000000 103 4488 142 84 1072.7900000000 1078.3800000000 5.5900000000 24 7948 1.0000000000 1 1 1075.8300000000 241.4880952380 84 100 241.4880952380 False False 371 317 141 99 108 101 95 144 82 1038 182 145 468 189 91 101 84 89 65 113 137 180 1422 139 182 80 100 313 305 116 167 363 264 432 359 233 74 64 235 175 375 317 173 74 658 200 450 244 70 250 371 366 124 100 93 477 130 194 95 208 494 145 60 446 162 297 339 452 258 159 145 935 140 189 101 241 197 97 87 118 96 73 287 435 4489 1084.6600000000 103 4489 89 89 1083.9300000000 1085.2500000000 1.3200000000 27 7173 1.5000000000 1 2 1084.6800000000 246.6564445942 89 100 730.5280898876 False False 728 703 665 905 804 743 744 1012 782 697 1136 912 463 954 497 423 1210 1027 859 611 404 1057 800 956 354 752 642 792 488 470 954 538 681 677 555 747 678 1087 728 548 309 918 1018 715 356 373 755 912 548 1015 1171 879 1130 881 625 628 245 987 655 1029 524 563 304 872 296 956 1038 770 934 349 845 673 667 410 377 471 659 729 1043 675 758 714 1076 582 655 283 1182 993 687 4490 1089.5800000000 103 4490 144 94 1086.1900000000 1092.9700000000 6.7800000000 27 54 0.4000000000 1 15 1091.5900000000 4175.7879757094 94 100 1983.4255319148 False False 1341 1304 1100 1215 1375 3173 2576 3096 3084 11601 1285 2720 1174 1704 704 2472 1906 2172 2856 2895 2255 791 2286 2705 1632 749 5596 2321 1353 741 1421 6890 1096 1171 1215 1280 1727 1129 1614 1780 2634 2501 1088 637 1270 2170 1151 366 1142 1470 847 596 1167 1685 2498 2750 1535 1130 1271 256 1582 2377 1537 1203 916 1080 2432 316 1270 2643 2902 1110 169 1472 1346 1412 940 1592 1143 1533 5540 2066 2506 14049 2878 1140 1593 1604 1222 1016 553 2835 1523 1273 4491 1094.7200000000 103 4491 5 5 1094.0100000000 1095.1300000000 1.1200000000 27 7947 1.0000000000 1 1 1094.7200000000 58.2000000000 5 50 58.2000000000 False False 65 63 51 60 52 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 4492 1103.6400000000 103 4492 94 94 1103.1400000000 1104.3400000000 1.2000000000 30 82 1.0000000000 23 28 1103.6900000000 178.3838754724 94 100 547.8404255319 False False 465 530 280 338 281 772 398 334 649 628 433 372 220 681 457 978 694 430 347 650 690 603 497 523 276 884 488 265 414 373 789 657 824 294 525 245 85 572 520 474 110 870 131 781 352 538 495 710 1152 350 274 729 386 157 282 389 544 496 600 886 275 608 80 759 828 1073 772 736 336 343 481 525 756 501 826 434 924 1234 953 939 522 473 473 915 815 409 489 211 446 731 771 191 324 1177 4493 1111.9300000000 103 4493 53 52 1110.8300000000 1113.0300000000 2.2000000000 32 99 7.0000000000 1 1 1111.9300000000 539.1730769230 52 100 539.1730769230 False False 406 67 68 141 123 102 6138 212 514 140 110 461 292 129 57 97 110 276 2325 246 60 63 3005 138 136 336 64 122 133 330 146 217 278 187 203 264 74 191 60 161 113 53 88 2176 258 6044 107 66 198 279 391 82 4494 1115.3000000000 103 4494 11 10 1114.3000000000 1116.3700000000 2.0700000000 33 7949 1.0000000000 1 1 1115.3000000000 78.8000000000 10 67 78.8000000000 False False 58 87 52 58 64 102 108 103 73 83 4495 1119.3500000000 103 4495 23 22 1118.3400000000 1120.6000000000 2.2600000000 34 6857 0.2857142857 6 7 1119.6500000000 231.1359984663 22 100 138.0000000000 False False 76 96 151 569 99 366 352 113 70 70 65 54 54 63 69 74 92 148 62 224 95 74 4496 1123.2700000000 103 4496 43 42 1121.6800000000 1125.6000000000 3.9200000000 34 6817 3.0000000000 1 1 1123.2700000000 307.6904761904 42 83 307.6904761904 False False 207 60 199 63 382 762 274 85 785 118 206 226 298 199 245 116 148 132 404 724 512 257 214 397 382 579 156 993 162 129 126 466 509 150 173 172 555 574 197 87 83 417 4497 1131.4700000000 103 4497 96 94 1130.4400000000 1133.1000000000 2.6600000000 36 6469 0.7500000000 5 20 1131.4700000000 697.6351852341 94 100 2306.5319148936 False False 2810 2601 2547 421 1995 3724 1742 513 1175 3443 942 269 3334 2022 3647 1791 1211 262 357 669 1294 3453 2481 275 475 6228 4331 232 2217 3790 4847 4017 2191 243 2160 4109 501 2415 2029 1960 292 1429 563 4917 929 433 1179 5168 3567 812 3610 4055 468 521 161 573 3702 2581 4562 4816 539 1234 1028 4000 2160 2777 3044 4738 5343 2080 588 1901 4564 2268 1667 2601 2179 2486 2042 1896 4993 2454 359 1066 1533 7846 3115 1153 1493 669 3549 179 1188 9021 4498 1146.1500000000 103 4498 94 85 1145.2700000000 1147.1500000000 1.8800000000 40 7946 1.0000000000 1 1 1146.1500000000 127.4117647058 85 100 127.4117647058 False False 75 57 185 137 85 105 108 178 239 337 137 128 102 165 74 138 172 96 139 217 171 87 82 151 129 177 270 73 73 160 100 189 119 113 141 65 64 244 99 157 80 114 110 84 85 147 97 76 258 207 104 77 85 95 137 132 112 68 88 106 69 106 192 71 153 97 85 79 123 97 116 229 143 92 245 151 83 77 104 133 83 71 212 135 84 4499 1149.1100000000 103 4499 5 5 1148.6300000000 1149.9300000000 1.3000000000 40 7945 1.0000000000 1 1 1149.1100000000 76.6000000000 5 17 76.6000000000 False False 80 100 76 52 75 4500 1153.5900000000 103 4500 22 22 1152.6200000000 1155.4300000000 2.8100000000 41 113 2.0000000000 1 1 1153.5900000000 186.4090909090 22 100 186.4090909090 False False 125 57 845 58 100 70 74 446 68 349 75 64 82 59 133 115 90 263 751 99 126 52 4501 1163.1300000000 103 4501 6 6 1162.7200000000 1163.7500000000 1.0300000000 43 7025 0.7777777777 1 9 1163.1300000000 1650.5482995121 6 100 2458.6666666666 False False 4452 3299 54 1404 3107 2436 4502 1169.9100000000 103 4502 38 34 1169.1900000000 1172.6500000000 3.4600000000 46 7357 1.0000000000 1 4 1169.9100000000 104.8527843801 34 100 95.4411764705 False False 92 119 85 71 77 80 78 58 74 80 64 98 119 77 159 97 69 74 105 73 162 59 65 176 225 160 72 65 112 67 54 98 97 84 4503 1179.4800000000 103 4503 113 70 1177.0100000000 1189.0200000000 12.0100000000 49 114 0.7333333333 1 30 1178.2800000000 53395.5764668864 70 100 29999.1142857143 False False 84 65 109753 5592 3273 10783 61 727 61376 128361 17418 116 4745 64 391 110633 39405 486 365 13667 22009 68139 235 89390 1741 201 94611 117 75457 60 13119 54 138266 139 123434 110189 105585 81287 8962 2276 116935 88382 46251 35816 85 8910 93668 371 129581 54 92 3854 3596 195 7355 74 79 84 129 7390 706 140 1804 19794 79 54052 61 26688 11020 57 4504 1192.4300000000 103 4504 23 20 1189.9600000000 1193.4700000000 3.5100000000 52 162 2.0000000000 1 1 1192.4300000000 102.3500000000 20 33 102.3500000000 False False 105 62 101 66 287 133 120 86 146 88 61 62 62 128 83 91 57 120 137 52 4505 1197.5900000000 103 4505 90 88 1196.1100000000 1199.8100000000 3.7000000000 53 149 7.0000000000 1 1 1197.5900000000 3276.4204545454 88 100 3276.4204545454 False False 5031 6074 4995 939 429 10133 92 6372 7643 220 1549 747 686 5510 1095 5139 2592 523 768 5268 3371 6393 2913 7349 1563 151 2347 2073 107 2851 172 8144 1975 2940 4148 4224 2944 7006 5431 3463 5587 913 3163 2265 2752 1942 4638 6919 624 693 3023 1496 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340.8094061814 12 100 389.8333333333 False False 179 405 79 455 539 77 88 1381 71 1257 66 81 4509 1218.3100000000 103 4509 29 25 1217.8100000000 1219.9800000000 2.1700000000 57 7944 1.0000000000 1 1 1218.3100000000 83.4400000000 25 67 83.4400000000 False False 77 65 136 140 74 78 87 93 80 121 56 98 78 63 86 77 68 76 112 55 57 70 112 61 66 4510 1224.7600000000 103 4510 66 60 1224.0300000000 1225.6900000000 1.6600000000 61 7943 0.6666666666 2 3 1224.7400000000 358.2915923247 60 100 152.3000000000 False False 161 173 114 84 86 100 140 220 60 117 659 116 200 120 130 82 57 80 108 79 77 118 131 333 124 117 64 73 134 82 80 95 150 104 89 117 447 130 384 107 106 147 64 214 173 150 223 150 145 293 258 181 88 229 61 109 157 68 103 377 4511 1229.0700000000 103 4511 13 13 1228.5200000000 1229.8700000000 1.3500000000 64 7942 1.0000000000 1 1 1229.0700000000 177.7692307692 13 100 177.7692307692 False False 83 283 217 388 134 69 118 156 74 70 59 462 198 aa3e2af0-ab7a-4a1e-a391-199c049d7162 Butyric acid, 4-hydroxy- Acid (Hydroxy) M000428 101 DL- C4H8O3 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) 591-81-1 ChEBI:30830 C00989 9fdfbe4a-c9ed-4cb3-9bbe-e8097648209d Butanoic acid, 4-hydroxy- (2TMS) A126002 101 C10H24O3Si2 55133-95-4 True False False 1 4512 1232.1900000000 103 4512 41 41 1231.8400000000 1233.3300000000 1.4900000000 64 6848 1.0000000000 3 6 1232.1700000000 479.2823822829 41 67 762.3658536585 False False 507 451 518 163 868 1245 708 510 1042 676 386 163 1267 258 1216 780 1216 942 1286 1089 425 902 1079 1291 982 364 1556 855 292 1045 1554 1020 179 1083 161 1100 822 354 391 364 147 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 4513 1236.7300000000 103 4513 94 94 1236.3800000000 1237.4000000000 1.0200000000 67 172 1.0000000000 3 26 1236.7100000000 6739.7703735174 94 100 28409.1170212766 False False 27841 33043 20900 22357 20015 40332 39423 37704 41457 32697 30544 37518 21345 39339 24082 39264 44560 25373 39971 35272 31239 25232 31852 30457 37239 27859 21680 31932 20125 19098 31263 23429 22428 24298 20038 27594 31006 19815 33895 20474 36970 36245 23090 25913 24553 37703 22192 28430 25156 23767 20618 18702 25275 33069 27521 37017 35172 20906 26653 18789 24856 30912 30801 33671 18798 34332 25935 18043 23520 34842 43542 26898 24680 25189 21002 23364 26638 29107 20867 23640 29041 26493 30778 42130 39672 25389 35116 24250 20345 20745 20495 35434 26212 21989 4514 1243.4700000000 103 4514 7 7 1242.9700000000 1243.7800000000 0.8100000000 68 7937 1.0000000000 1 1 1243.4700000000 532.5714285714 7 80 532.5714285714 False False 948 67 54 210 84 1942 423 4515 1253.6600000000 103 4515 88 88 1253.0700000000 1254.4800000000 1.4100000000 71 187 1.0000000000 3 22 1253.6400000000 2061.5869209208 88 100 10077.9659090909 False False 5486 2765 2514 14411 12474 5215 12501 11362 3919 1451 24207 25772 12225 7325 12361 2220 3827 18624 22478 7200 7793 4082 13551 14779 19160 725 35153 4399 8115 1680 704 3563 14774 1604 5044 11109 3498 10283 2738 24889 4435 18679 2820 15999 38597 26573 5687 11287 12148 21493 31578 16830 21544 3026 10057 1082 16111 8136 19321 1375 1804 2366 3567 8514 15455 8550 11115 3577 2465 3533 2209 4585 1007 4271 409 6562 11739 1265 6957 7201 7303 15367 4386 23455 2503 25386 16612 1940 4516 1259.2600000000 103 4516 95 94 1258.9300000000 1260.0500000000 1.1200000000 72 7938 1.0000000000 1 1 1259.2600000000 1403.2553191489 94 100 1403.2553191489 False False 1117 1514 880 870 894 2399 1190 1571 2184 7411 355 1436 388 2053 524 2046 1793 805 1252 2423 1320 898 700 1461 1078 1609 2580 1263 1068 654 1704 6284 911 939 1063 1059 527 917 970 738 1474 2042 636 1239 870 1263 296 1408 1419 898 746 1012 685 761 1405 1343 1809 426 1228 1180 486 1745 608 1870 881 1536 1360 1116 494 1180 2409 723 1540 1153 969 968 1248 1991 949 1124 3450 1123 1025 8055 2357 437 1234 822 1072 580 852 1511 669 1381 4517 1262.0200000000 103 4517 104 94 1261.3500000000 1263.5900000000 2.2400000000 73 7939 1.0000000000 1 1 1262.0200000000 3778.2021276595 94 100 3778.2021276595 False False 4605 1180 1284 2966 1941 4183 5469 4437 3426 8448 6886 6594 3854 3813 1085 2480 2837 5067 5334 9186 4311 2497 5153 7726 2642 1358 6483 7849 1525 2397 2640 7083 4759 4496 1606 3369 3891 4247 2031 1357 5891 3438 2749 2210 2671 8321 8336 191 4399 4311 3846 1300 3133 8119 5436 5383 1073 5465 648 1081 3121 4699 2992 481 560 2294 1415 475 3038 2124 7999 2943 152 1025 1177 3476 3395 3319 1030 3951 7135 6990 5208 8386 5207 1904 1290 4256 5705 7016 2354 5747 2487 1304 4518 1267.2600000000 103 4518 10 9 1266.7500000000 1267.9100000000 1.1600000000 75 251 2.5000000000 1 4 1267.1800000000 197.0719653491 9 100 202.5555555555 False False 258 91 187 113 522 113 78 195 266 4519 1272.2500000000 103 4519 60 57 1271.0000000000 1273.3700000000 2.3700000000 76 266 2.0000000000 1 1 1272.2500000000 1100.7543859649 57 100 1100.7543859649 False False 131 940 81 515 4309 1735 700 157 71 1217 683 86 223 1897 685 1353 313 3399 156 288 1508 250 1521 140 961 1973 1709 1580 4707 6971 92 1719 124 1194 4414 1014 1407 704 948 181 1485 136 108 585 257 346 190 203 346 97 986 242 393 181 3951 1068 113 4520 1275.9500000000 103 4520 68 58 1274.7100000000 1277.9900000000 3.2800000000 77 219 0.8571428571 9 14 1274.9200000000 5875.4711342964 58 100 906.4137931034 False False 181 170 96 106 133 274 248 114 179 10802 155 67 214 68 115 117 63 103 8467 114 79 121 6248 110 136 122 78 104 168 148 282 72 84 139 57 196 78 94 91 181 90 74 204 62 63 223 92 89 66 118 10143 134 10284 128 60 76 107 185 4521 1281.1200000000 103 4521 43 28 1279.2300000000 1282.0500000000 2.8200000000 79 7933 1.0000000000 1 1 1281.1200000000 86.6785714285 28 100 86.6785714285 False False 58 60 72 152 73 80 62 62 146 145 116 69 71 101 73 119 96 102 59 65 67 72 57 66 60 138 80 106 4522 1290.9000000000 103 4522 106 84 1290.2500000000 1293.1800000000 2.9300000000 83 7934 1.0000000000 1 1 1290.9000000000 255.1309523809 84 100 255.1309523809 False False 205 154 70 362 126 222 134 267 141 337 242 319 155 180 122 85 173 251 607 328 226 99 269 333 830 159 571 294 55 204 129 523 67 223 255 163 189 145 935 258 415 102 475 626 581 111 236 87 182 511 465 577 184 124 146 229 980 76 82 210 77 116 449 169 130 156 134 98 116 147 130 269 74 229 234 74 149 408 186 282 78 684 169 67 4523 1296.5500000000 103 4523 75 65 1295.6500000000 1298.6400000000 2.9900000000 85 7935 1.0000000000 1 1 1296.5500000000 662.8461538461 65 100 662.8461538461 False False 82 2272 180 138 464 369 149 72 1118 2551 462 97 86 111 84 1890 950 83 77 342 480 2145 126 1717 179 1817 117 1602 270 2785 1238 1684 1916 1176 188 75 1580 1733 932 821 270 1796 116 1683 91 59 58 557 185 132 162 73 103 150 74 226 166 79 263 648 59 927 517 245 288 4524 1301.8100000000 103 4524 67 59 1300.3900000000 1302.9200000000 2.5300000000 89 347 0.5000000000 1 6 1301.7000000000 1809.8352436928 59 100 705.1016949152 False False 75 106 273 98 159 70 71 124 8792 234 276 153 108 101 263 173 57 73 94 222 6462 211 109 116 4818 192 106 222 357 299 278 269 256 100 288 283 134 159 64 74 177 227 148 52 71 114 71 162 64 65 5945 79 7320 91 61 139 231 188 77 4525 1309.9200000000 103 4525 91 88 1309.3900000000 1310.6000000000 1.2100000000 90 275 0.8750000000 16 16 1309.9300000000 100.0000000000 88 100 287.7840909090 False False 464 457 299 345 146 449 205 352 534 359 92 256 109 243 166 499 584 235 190 493 555 205 271 208 176 273 117 494 135 303 204 393 233 310 664 178 324 229 277 165 476 139 120 200 139 63 175 315 99 231 167 201 175 384 154 354 287 536 364 387 279 227 447 123 180 632 132 370 455 460 348 161 235 505 164 448 231 329 531 86 353 181 324 90 91 141 196 449 4526 1316.7300000000 103 4526 10 10 1316.1900000000 1317.3300000000 1.1400000000 93 7936 1.0000000000 1 1 1316.7300000000 75.8000000000 10 67 75.8000000000 False False 62 55 73 114 102 58 58 86 70 80 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 4527 1320.3100000000 103 4527 88 88 1319.9500000000 1320.6000000000 0.6500000000 95 289 1.0000000000 4 24 1320.3000000000 2193.4288262675 88 100 5971.7386363636 False False 4011 3331 3721 10227 5698 7765 7481 11557 9065 2552 9884 14439 5401 3393 5044 8131 10078 9964 10876 4988 8507 1463 8885 9468 8000 2293 11332 6663 4066 3190 1551 2270 5403 5249 9955 6046 2579 6674 2828 7948 3206 4142 1337 4927 13882 7061 2254 8319 3399 8055 14211 5836 6440 3624 7067 5028 8819 8877 10687 6939 3733 2022 4015 6777 8539 5614 6448 5195 3213 3629 2248 2505 3997 4574 1991 4138 6486 2826 4448 3002 6303 6344 2567 7646 1616 7722 4826 7003 4528 1328.1400000000 103 4528 23 17 1326.4800000000 1329.3300000000 2.8500000000 99 7930 1.0000000000 1 1 1328.1400000000 79.5294117647 17 67 79.5294117647 False False 83 59 61 63 80 78 73 82 99 65 51 50 104 145 85 77 97 4529 1335.6200000000 103 4529 5 5 1335.4900000000 1335.7600000000 0.2700000000 103 404 0.8923076923 29 65 1335.6200000000 647.1315484735 5 100 1827.8000000000 False False 2662 1908 1576 1044 1949 4530 1337.9900000000 103 4530 29 25 1336.9600000000 1338.8300000000 1.8700000000 104 7931 1.0000000000 1 1 1337.9900000000 75.2400000000 25 67 75.2400000000 False False 57 81 85 70 71 56 64 64 68 98 100 79 85 64 80 68 54 66 88 93 73 67 95 82 73 4531 1346.2700000000 103 4531 72 67 1345.6200000000 1346.9400000000 1.3200000000 110 386 3.0000000000 1 1 1346.2700000000 161.7164179104 67 100 161.7164179104 False False 103 198 451 96 285 383 53 378 136 85 146 320 121 136 119 165 112 66 71 303 245 86 97 65 279 72 99 57 123 82 133 59 81 144 103 82 324 70 145 126 77 141 96 123 88 82 580 76 218 230 125 333 728 193 156 138 108 89 103 95 78 161 123 85 79 213 118 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 4532 1351.1100000000 103 4532 80 75 1350.3500000000 1351.7900000000 1.4400000000 111 5319 0.7500000000 9 12 1351.0200000000 144.2395259005 75 100 491.8800000000 False False 231 116 107 816 334 674 169 328 2159 831 1365 54 520 59 752 519 81 92 294 401 202 535 654 1015 206 300 680 146 427 285 677 330 278 291 793 726 234 696 1296 2675 152 151 496 1060 1144 595 654 116 858 82 606 102 1366 195 465 310 68 369 149 191 146 66 61 92 321 1272 442 155 517 274 1090 157 390 253 178 4533 1357.8500000000 103 4533 63 54 1354.8200000000 1360.6900000000 5.8700000000 114 439 0.7857142857 1 14 1355.4300000000 2647.0798074287 54 100 803.4814814814 False False 77 78 11951 68 84 86 144 241 70 109 97 226 6531 250 64 5110 219 73 180 77 67 509 98 126 138 233 68 65 257 136 108 67 81 67 58 51 67 190 65 71 65 81 100 68 2853 131 59 11047 157 57 100 74 195 144 4534 1364.8300000000 103 4534 5 5 1364.2700000000 1364.9600000000 0.6900000000 117 7932 1.0000000000 1 1 1364.8300000000 64.0000000000 5 33 64.0000000000 False False 58 53 57 68 84 4535 1371.1100000000 103 4535 108 91 1369.5600000000 1372.4100000000 2.8500000000 118 5307 2.0000000000 1 1 1371.1100000000 252.7912087912 91 100 252.7912087912 False False 155 100 102 106 186 136 142 174 173 158 1904 303 977 171 166 58 116 211 522 161 87 153 235 127 438 155 208 228 204 167 212 98 344 99 157 134 206 81 81 662 172 334 229 420 338 371 255 177 143 70 120 359 253 2033 69 213 207 66 141 133 95 77 180 98 158 64 135 91 76 260 160 133 128 221 308 76 165 107 77 271 67 186 232 154 726 171 864 146 1078 139 161 4536 1375.5300000000 103 4536 90 88 1375.0000000000 1376.4700000000 1.4700000000 119 6837 0.6000000000 1 5 1375.4900000000 169.8377903215 88 100 529.5681818181 False False 387 683 302 998 315 652 329 593 819 222 407 683 434 126 599 733 684 925 1195 511 953 116 903 682 796 219 465 733 102 318 116 614 866 558 718 532 263 743 366 841 503 552 122 982 701 544 207 590 235 690 501 620 922 620 306 531 676 690 751 455 506 276 536 174 481 718 323 680 819 341 500 343 364 1306 186 526 381 277 503 250 451 296 299 486 124 546 472 739 4537 1379.7600000000 103 4537 8 8 1378.8200000000 1380.1800000000 1.3600000000 120 7927 1.0000000000 1 1 1379.7600000000 99.1250000000 8 60 99.1250000000 False False 198 59 88 114 67 150 57 60 4538 1391.2200000000 103 4538 83 82 1390.1800000000 1392.0700000000 1.8900000000 125 477 0.8400000000 5 25 1391.2200000000 575.4161265153 82 100 1085.3536585365 False False 980 1645 698 1088 496 1006 1098 1415 200 1128 863 482 2137 478 101 2530 1208 757 1503 3117 1191 1549 952 892 175 846 2400 610 62 1193 921 3169 712 964 1513 1693 1188 2396 539 1019 792 1499 757 1450 944 255 539 1017 947 876 2266 749 129 800 3079 663 740 740 2184 52 415 1676 602 760 1644 1319 876 1638 82 1420 74 1341 265 1767 2755 758 997 930 837 746 512 193 4539 1395.3600000000 103 4539 5 5 1395.0500000000 1395.6000000000 0.5500000000 127 468 0.2857142857 12 14 1395.3700000000 214.1414638561 5 100 240.8000000000 False False 308 246 119 162 369 4540 1402.1000000000 103 4540 89 88 1401.4000000000 1402.4700000000 1.0700000000 128 7928 1.0000000000 1 3 1402.0400000000 1015.3633696688 88 100 1197.3295454545 False False 1071 1811 594 2952 289 699 528 1024 776 102 1374 2349 975 1264 407 763 1012 1991 2001 1568 1125 896 825 653 3289 129 1688 849 373 698 64 590 3012 448 1114 2735 886 885 1362 4161 1959 2465 658 3133 1862 1482 1028 899 288 2146 1910 2590 2401 1841 797 447 1716 1140 2595 550 453 658 1933 509 415 1739 397 600 1554 820 868 817 378 1020 82 1194 560 91 1109 358 1001 1471 1237 1366 635 1693 490 678 4541 1406.4200000000 103 4541 83 78 1406.0400000000 1406.9600000000 0.9200000000 130 448 0.6363636363 6 11 1406.4400000000 201.4888645045 78 100 253.4230769230 False False 165 270 196 457 222 344 74 247 333 113 1195 188 142 216 106 379 913 281 171 432 80 117 199 463 321 358 188 65 519 280 323 147 141 166 865 332 444 66 446 177 118 109 213 227 411 301 332 382 172 157 70 387 303 517 95 171 297 61 253 202 227 263 255 105 68 115 125 105 98 126 174 269 136 118 66 243 261 94 4542 1411.8800000000 103 4542 82 82 1411.4900000000 1412.4200000000 0.9300000000 132 521 0.9130434782 5 23 1411.8800000000 844.9218824521 82 100 1546.8414634146 False False 1471 2803 1125 1531 762 1226 72 1767 1823 2187 991 1043 2740 954 109 2823 1352 1128 1599 3787 2081 2133 1131 1648 1865 3228 63 813 1685 1475 123 4310 1467 1332 2178 2672 2314 2809 957 1432 1348 2506 1666 1822 1328 501 773 1871 1424 1566 3163 893 131 1287 3420 1674 139 927 1046 2595 81 778 2017 913 1177 2422 1873 1234 1769 93 2005 1951 2064 68 3007 1456 1382 1739 1186 1417 876 244 4543 1414.1400000000 103 4543 5 5 1413.9000000000 1414.2600000000 0.3600000000 133 7929 1.0000000000 1 1 1414.1400000000 386.0000000000 5 100 386.0000000000 False False 439 367 223 465 436 4544 1419.0900000000 103 4544 93 89 1417.6500000000 1420.0500000000 2.4000000000 135 7984 1.0000000000 1 1 1419.0900000000 378.4943820224 89 100 378.4943820224 False False 118 374 370 332 84 362 416 724 240 689 1077 324 864 147 295 779 323 780 715 799 142 326 479 344 161 493 718 64 100 585 169 166 155 76 142 170 75 104 85 231 480 402 572 138 142 185 70 132 678 175 538 459 803 332 98 622 389 155 218 345 552 404 245 555 126 649 748 529 632 153 288 498 472 694 306 460 843 369 454 226 253 342 83 136 621 71 479 732 236 4545 1422.1300000000 103 4545 83 75 1421.3200000000 1422.8800000000 1.5600000000 136 7985 1.0000000000 1 1 1422.1300000000 227.9333333333 75 100 227.9333333333 False False 291 218 144 125 116 581 338 56 411 86 97 61 162 134 71 104 57 99 405 218 364 168 411 85 170 218 590 467 421 289 452 404 646 116 165 104 597 226 139 173 297 90 97 255 115 121 452 213 118 167 395 122 157 115 451 95 260 140 276 318 118 157 393 119 83 308 265 383 158 149 173 69 127 138 222 4546 1427.2000000000 103 4546 5 5 1426.7600000000 1427.4800000000 0.7200000000 138 7982 1.0000000000 1 1 1427.2000000000 120.2000000000 5 100 120.2000000000 False False 103 247 66 96 89 4547 1430.4600000000 103 4547 87 85 1429.9400000000 1431.2200000000 1.2800000000 138 7983 1.0000000000 1 1 1430.4600000000 300.6941176470 85 100 300.6941176470 False False 398 484 256 236 216 560 195 401 645 92 106 297 168 134 253 468 294 321 376 497 415 122 323 337 305 94 268 354 115 248 70 478 308 310 329 165 297 282 284 321 522 194 116 347 174 208 359 132 261 233 188 261 329 129 306 214 378 274 305 405 242 425 111 312 651 123 535 603 282 366 251 210 965 531 310 131 528 215 205 256 145 93 215 314 383 4548 1436.6000000000 103 4548 5 5 1436.3700000000 1436.6400000000 0.2700000000 141 7036 0.8333333333 2 12 1436.6000000000 463.2766167631 5 100 2320.0000000000 False False 1276 532 535 8132 1125 4549 1437.6800000000 103 4549 11 10 1437.4100000000 1438.2100000000 0.8000000000 141 7040 2.0000000000 1 1 1437.6800000000 255.9000000000 10 100 255.9000000000 False False 261 169 306 277 165 153 88 815 121 204 09ec5004-e0f7-4325-b392-59a264daf51f Homoserine Acid (Amino) M000019 101 L- C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 672-15-1 ChEBI:15699 C00263 homoserine e75273d0-00b2-431a-9c7a-6c2347b9565e Homoserine (3TMS) A146001 101 C13H33NO3Si3 56273-04-2 True False False 1 4550 1440.1700000000 103 4550 15 15 1439.6600000000 1440.7200000000 1.0600000000 143 7665 0.2857142857 2 7 1440.1800000000 514.3853055594 15 100 400.7333333333 False False 1082 87 67 73 55 1040 85 882 136 85 79 53 827 1409 51 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 4551 1445.6500000000 103 4551 5 5 1445.4100000000 1445.7400000000 0.3300000000 144 497 0.8684210526 4 38 1445.6500000000 2767.1726492317 5 100 7711.4000000000 False False 4094 1857 1765 27224 3617 4552 1450.3100000000 103 4552 7 7 1449.4700000000 1450.5200000000 1.0500000000 146 6517 0.8000000000 3 5 1450.3100000000 129.1126091527 7 100 329.2857142857 False False 523 66 311 268 582 492 63 4553 1455.1000000000 103 4553 94 94 1454.6800000000 1456.1700000000 1.4900000000 149 7981 1.0000000000 1 1 1455.1000000000 676.7127659574 94 100 676.7127659574 False False 841 948 927 440 675 1270 199 1318 1430 1031 325 507 611 623 406 551 611 454 860 1000 580 578 763 955 892 195 353 1350 842 229 498 340 821 1390 505 679 1019 607 595 562 1604 669 1047 406 750 504 330 159 541 1051 432 138 319 1154 1029 564 658 588 439 163 390 672 1001 419 634 403 610 144 250 593 1333 350 169 1198 801 828 659 446 220 1326 2228 1072 271 576 1082 247 441 746 646 294 472 813 560 392 4554 1464.2000000000 103 4554 173 88 1461.1600000000 1466.5000000000 5.3400000000 150 591 10.0000000000 1 1 1464.2000000000 3668.8181818181 88 100 3668.8181818181 False False 1922 2472 21729 6691 6389 25780 232 1178 23680 396 1697 4336 771 1299 10790 1425 3793 5438 571 1835 2718 1089 1050 1512 10833 200 1495 2259 102 5773 111 4050 5536 937 3570 3868 1178 942 1718 9407 2068 4140 780 5001 2003 1252 900 2023 5560 3762 2068 1053 972 2246 817 923 4783 2858 4543 716 9419 1287 1930 153 7703 2921 8078 15801 3163 2013 1936 953 515 9749 1641 2089 290 284 2131 165 1661 1010 1164 1140 712 919 13705 1084 4555 1477.3600000000 103 4555 88 88 1476.6900000000 1478.3400000000 1.6500000000 156 736 0.8803418803 17 117 1477.3100000000 4384.0828689022 88 100 11103.2045454545 False False 25936 13914 13767 6813 2797 28954 584 13963 21108 4616 8753 3186 2028 33362 2738 12432 12178 3275 6972 33082 14011 24738 9393 8710 4616 2907 9380 13569 699 11593 2826 14549 7613 6641 18469 8855 21296 13542 10222 5759 13430 3413 14789 6504 10467 4855 24561 10954 1727 3497 16095 7786 6496 13177 7694 7508 4356 13454 4959 8943 9584 11435 13097 648 2754 36593 4137 20027 11464 18254 17447 19909 4881 20763 3057 25296 751 4757 29920 418 15052 5831 21254 7756 12030 4028 3081 8347 4556 1482.7900000000 103 4556 68 67 1482.4200000000 1483.2100000000 0.7900000000 158 800 7.6666666666 2 3 1482.7900000000 621.0025416865 67 100 990.4179104477 False False 130 93 243 113 135 205 147 12756 179 204 140 98 108 210 263 75 176 154 142 260 10715 236 135 88 7741 195 121 190 99 94 240 216 169 174 162 162 75 190 195 196 158 133 142 142 160 226 87 51 95 99 114 130 79 127 87 58 109 10414 106 119 15665 137 181 62 137 172 144 4557 1486.5800000000 103 4557 55 47 1484.9600000000 1489.4400000000 4.4800000000 159 7980 1.0000000000 1 1 1486.5800000000 159.8297872340 47 100 159.8297872340 False False 179 287 57 80 81 180 57 85 193 116 114 168 371 116 157 162 539 222 192 73 346 89 83 101 97 120 105 104 390 64 94 143 123 51 254 124 346 131 113 119 88 184 174 81 240 247 72 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 4558 1490.6900000000 103 4558 83 83 1490.3800000000 1491.0000000000 0.6200000000 160 6823 1.0000000000 1 5 1490.6900000000 1684.8742708431 83 100 653.3493975903 False False 346 997 608 805 608 730 973 791 880 443 824 336 245 513 446 553 664 673 570 693 153 722 646 1808 466 540 662 410 306 1742 439 661 1658 305 529 839 2406 964 1364 114 1592 487 313 168 525 703 639 530 553 514 1050 485 553 604 639 701 487 362 166 986 838 1119 680 528 820 860 329 350 180 302 525 476 852 376 661 544 522 287 272 91 641 920 566 4559 1501.0800000000 103 4559 117 79 1498.7800000000 1502.7600000000 3.9800000000 162 7979 1.0000000000 1 1 1501.0800000000 154.9367088607 79 100 154.9367088607 False False 109 53 114 142 71 145 79 135 79 114 369 170 315 74 89 54 76 101 142 125 54 78 82 160 469 96 476 117 68 87 135 179 90 96 98 125 161 110 244 72 311 61 377 295 78 122 84 209 460 64 926 150 69 176 86 124 56 78 54 85 69 163 135 130 156 68 84 170 170 81 98 141 88 191 88 517 259 107 107 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 4560 1509.3400000000 103 4560 43 40 1508.6700000000 1510.0600000000 1.3900000000 165 629 3.0000000000 1 4 1509.3400000000 401.9706598711 40 100 270.7000000000 False False 66 58 172 345 54 488 148 467 85 115 852 102 327 72 140 142 61 548 66 80 75 560 586 665 298 462 618 127 626 75 79 84 59 91 72 286 493 612 486 86 4561 1514.7000000000 103 4561 84 72 1512.7700000000 1515.8200000000 3.0500000000 166 682 24.0000000000 1 1 1514.7000000000 282.4861111111 72 100 282.4861111111 False False 405 581 122 178 70 80 109 106 1292 81 168 150 178 132 61 390 123 159 256 386 163 128 276 1095 758 70 291 317 279 1037 493 394 126 622 154 153 242 144 289 157 101 77 207 104 142 705 116 288 322 257 94 115 487 99 302 215 693 269 226 232 262 204 390 452 129 93 549 167 451 132 172 72 4562 1521.1500000000 103 4562 133 88 1520.1300000000 1525.0100000000 4.8800000000 170 733 6.0000000000 1 1 1521.1500000000 480.4431818181 88 100 480.4431818181 False False 184 248 142 420 227 384 202 297 572 7066 213 562 206 242 183 71 301 456 397 469 350 112 213 340 443 2846 559 364 137 103 2187 171 341 85 296 294 289 157 216 517 292 299 156 420 316 334 212 173 181 413 286 356 271 250 167 205 289 400 326 161 153 134 325 197 307 368 142 408 203 231 186 241 105 295 2147 317 200 5268 478 123 341 250 231 381 117 376 258 128 4563 1528.1900000000 103 4563 89 89 1527.9100000000 1528.9900000000 1.0800000000 171 857 1.1666666666 2 6 1528.1400000000 1631.6641055508 89 100 3428.9550561797 False False 4802 5787 2704 3254 1731 5455 1168 4465 6416 149 3608 3019 2033 3882 2031 2769 3990 2471 3594 6268 5550 2416 3583 3608 6001 88 5561 3833 498 1967 173 3470 5902 1821 4360 5146 3486 3232 3994 8414 5997 3718 1786 5831 6205 3344 3152 3464 1334 2639 6094 2862 3266 4998 2378 2088 2717 5825 3456 1788 2993 2253 5816 732 2221 7955 1760 53 5546 5372 4228 3608 3692 1136 6069 102 5475 963 211 6895 664 3802 2232 3140 2923 1858 3235 2352 2250 4564 1533.1400000000 103 4564 72 69 1532.2500000000 1533.7300000000 1.4800000000 172 7978 0.6666666666 1 3 1533.1500000000 813.1595604811 69 100 334.6231884057 False False 108 137 77 141 216 92 1288 307 52 417 59 718 53 250 447 188 137 181 235 353 466 94 592 52 377 90 638 450 430 95 75 97 722 68 658 222 72 71 143 156 67 355 565 138 52 66 588 161 637 501 93 72 1664 212 249 182 235 142 528 162 177 1006 461 143 810 509 612 128 1550 4565 1539.0700000000 103 4565 73 64 1538.4600000000 1539.8000000000 1.3400000000 174 7977 1.0000000000 1 1 1539.0700000000 125.6875000000 64 100 125.6875000000 False False 113 67 96 322 189 72 90 86 93 65 110 56 74 155 122 96 156 112 194 155 174 113 144 92 152 115 67 223 96 116 117 132 115 77 79 54 150 123 94 131 64 125 77 123 113 452 88 190 67 104 69 103 98 114 249 112 265 115 117 96 58 170 70 218 4566 1541.7200000000 103 4566 6 6 1541.5100000000 1541.9700000000 0.4600000000 177 6754 1.0000000000 1 3 1541.8500000000 1092.8614692496 6 100 1761.1666666666 False False 3385 1706 1328 62 1016 3070 4567 1545.2000000000 103 4567 88 88 1544.9600000000 1545.4900000000 0.5300000000 179 892 1.0000000000 2 32 1545.1800000000 1291.5400974396 88 100 3348.0454545454 False False 4639 4929 2123 3215 1210 3392 909 3517 5216 12236 1287 2370 1526 1925 1758 3718 3624 2611 2961 5550 4834 1392 2677 2704 3052 10251 2094 4271 436 2157 6422 4516 4062 2615 3293 2842 2970 2756 2788 4345 3893 2490 1231 4054 1795 1062 2169 3177 674 2180 2244 2601 2694 3246 1431 2550 2096 4085 2942 1917 3053 2213 4209 532 1536 8830 896 5167 5527 3894 4842 3228 1317 9255 8545 5952 983 13315 6543 703 1918 1595 3161 1379 1235 2472 1635 2969 4568 1554.1800000000 103 4568 91 85 1553.5600000000 1554.6700000000 1.1100000000 184 817 0.3333333333 5 15 1554.2800000000 703.9626531729 85 100 384.6470588235 False False 191 167 131 425 179 106 242 227 2568 415 582 218 286 118 105 290 696 446 338 319 241 393 221 291 1591 405 278 187 267 1335 107 557 318 208 319 184 128 431 300 319 277 777 231 217 350 367 189 332 697 362 424 193 326 112 312 168 430 121 297 259 430 97 210 244 226 233 363 235 260 528 96 338 1431 184 174 2400 316 127 460 263 531 200 507 104 168 4569 1558.7500000000 103 4569 9 9 1557.8300000000 1559.1700000000 1.3400000000 186 7976 1.0000000000 1 1 1558.7500000000 132.7777777777 9 60 132.7777777777 False False 104 90 250 101 90 108 137 90 225 4570 1562.9000000000 103 4570 100 85 1560.2800000000 1564.7200000000 4.4400000000 187 6713 3.0000000000 1 1 1562.9000000000 931.8941176470 85 100 931.8941176470 False False 2719 676 1479 139 1409 3845 89 1091 1689 222 62 534 1187 2403 332 272 81 1404 930 161 722 879 797 612 58 931 224 61 2053 289 833 60 791 534 1893 1922 569 684 1126 565 592 1778 461 468 819 1114 1939 136 946 1659 4241 674 581 214 134 91 232 314 1591 548 931 108 1585 1207 5405 2153 679 1398 361 499 84 841 478 96 68 362 79 292 883 1022 1339 281 814 3192 195 4571 1568.0000000000 103 4571 24 24 1567.4200000000 1568.3400000000 0.9200000000 189 7975 1.0000000000 1 1 1568.0000000000 125.7083333333 24 100 125.7083333333 False False 117 123 66 96 269 103 72 58 88 170 91 95 70 81 244 139 72 186 169 124 104 87 92 301 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 4572 1571.5400000000 103 4572 88 88 1570.0900000000 1571.8100000000 1.7200000000 191 1052 0.9019607843 6 51 1571.5100000000 2850.2850370216 88 100 7766.9204545454 False False 4651 5742 12176 5964 12703 15885 1951 14025 24914 4570 9243 6837 13770 3986 10912 526 2414 6156 28050 11218 5624 3626 13467 13150 9531 2525 13675 3897 738 7292 3118 3518 10158 1301 3418 10607 4745 5283 3617 13885 4684 9112 2369 7776 13984 9531 2542 9872 14721 5206 14284 23627 18264 4564 5163 701 4936 5481 7268 1166 6803 1680 3928 1741 13792 14615 8430 14289 3857 3573 3766 2657 253 6108 2436 11022 1244 4227 6278 800 4513 19162 6903 6403 2096 22050 16027 717 4573 1580.6800000000 103 4573 5 5 1580.3200000000 1580.8800000000 0.5600000000 195 7974 1.0000000000 1 1 1580.6800000000 150.2000000000 5 100 150.2000000000 False False 64 256 63 211 157 4574 1583.5200000000 103 4574 31 31 1583.1800000000 1583.9800000000 0.8000000000 197 1035 1.7500000000 1 8 1583.5700000000 285.4856043546 31 100 288.5483870967 False False 340 285 379 155 257 499 87 146 427 436 187 188 73 535 236 358 708 350 301 398 286 535 52 311 349 77 75 244 253 307 111 4575 1587.4600000000 103 4575 85 81 1586.8800000000 1587.9700000000 1.0900000000 199 7973 1.0000000000 1 1 1587.4600000000 209.7283950617 81 100 209.7283950617 False False 103 237 210 173 231 228 424 282 336 70 194 287 187 131 172 60 146 204 279 204 182 96 210 245 362 231 139 358 115 124 294 65 186 284 79 156 240 489 219 247 245 273 261 91 209 229 183 303 212 172 236 156 113 166 172 218 124 115 215 380 367 259 157 298 206 106 191 69 200 159 485 159 276 116 194 108 142 78 300 350 216 4576 1594.2400000000 103 4576 14 11 1593.5700000000 1594.8900000000 1.3200000000 204 7753 0.2857142857 7 7 1594.1700000000 100.0000000000 11 67 79.9090909090 False False 73 70 55 103 75 73 91 121 76 67 75 4577 1598.4600000000 103 4577 60 58 1596.3500000000 1599.4500000000 3.1000000000 205 7972 1.0000000000 1 1 1598.4600000000 171.6551724137 58 100 171.6551724137 False False 63 94 340 87 127 92 105 560 290 80 99 65 71 105 235 70 484 157 132 533 161 168 87 109 122 102 57 89 487 88 181 92 141 245 75 72 197 279 67 122 74 75 82 83 179 88 70 68 140 167 120 1251 89 122 166 256 121 75 4578 1602.0800000000 103 4578 77 71 1600.4300000000 1603.4600000000 3.0300000000 206 944 0.5000000000 1 4 1602.1200000000 4642.4629862927 71 100 873.3098591549 False False 230 180 209 149 336 69 4915 1754 1822 548 70 105 2237 221 177 148 248 748 1890 3942 2716 64 2886 125 721 195 861 78 306 175 3096 199 514 110 734 3227 1631 216 154 2800 1475 2948 203 256 119 196 120 113 56 116 211 99 727 65 170 111 93 192 259 3391 259 5456 426 90 123 862 126 1191 1519 130 97 4579 1608.0800000000 103 4579 5 5 1607.8200000000 1608.2800000000 0.4600000000 208 7210 1.0000000000 1 3 1608.0800000000 112.4553371306 5 100 868.6000000000 False False 1041 1291 721 288 1002 4580 1613.3500000000 103 4580 93 78 1612.1300000000 1614.7700000000 2.6400000000 210 1018 2.0000000000 1 1 1613.3500000000 673.2692307692 78 100 673.2692307692 False False 1220 281 99 389 235 102 277 187 1374 87 1524 407 581 250 2388 1675 134 352 646 176 1671 60 1468 346 194 92 1015 186 609 1564 881 475 224 1383 83 1583 170 1673 1678 1816 317 160 234 225 2036 1967 2166 402 378 210 272 112 575 181 80 302 166 2216 327 89 130 143 79 199 118 134 1761 149 120 210 273 1774 888 1656 137 2231 301 242 4581 1619.4300000000 103 4581 85 66 1618.5500000000 1620.5500000000 2.0000000000 215 7970 1.0000000000 1 1 1619.4300000000 111.7121212121 66 100 111.7121212121 False False 139 96 56 138 103 61 90 82 79 170 156 111 62 89 159 161 216 97 56 84 60 186 120 93 56 71 117 99 143 136 61 90 214 89 112 84 163 104 70 79 118 158 106 129 87 155 69 189 84 70 98 217 77 117 111 81 72 126 195 98 105 60 130 115 60 194 4582 1622.5600000000 103 4582 35 32 1621.4100000000 1623.2500000000 1.8400000000 217 7971 1.0000000000 1 1 1622.5600000000 158.6250000000 32 100 158.6250000000 False False 183 268 71 196 128 134 101 87 329 150 82 131 213 103 95 339 235 90 60 149 151 357 72 97 193 122 64 71 64 184 303 254 4583 1628.9800000000 103 4583 61 57 1626.6300000000 1630.4700000000 3.8400000000 220 1259 0.8400000000 28 125 1629.1000000000 4568.9187718551 57 100 4960.5964912280 False False 8238 82 128 77 1671 1481 92 11377 12650 6703 1532 16082 14568 5040 253 1194 15679 772 135 363 68 1327 6384 462 2847 18558 9546 3941 562 18455 12337 12532 216 1512 1356 145 69 1211 18565 129 90 982 238 4177 828 934 14197 711 181 381 785 11954 7313 6693 3141 19647 2163 4584 1635.0700000000 103 4584 122 87 1631.7700000000 1635.8300000000 4.0600000000 222 7967 1.0000000000 1 1 1635.0700000000 740.0919540229 87 100 740.0919540229 False False 579 512 221 511 141 515 675 654 424 6398 1123 661 714 281 298 561 117 382 1191 519 364 248 638 550 1197 3754 1189 194 285 266 4591 284 1151 539 226 1324 191 388 366 1770 271 1090 83 891 1494 999 236 96 486 1347 1003 711 520 182 528 476 344 638 620 166 284 265 441 274 1113 167 320 299 312 222 93 317 309 2658 704 311 3417 402 274 328 725 376 519 112 1113 344 516 4585 1639.2500000000 103 4585 5 5 1639.1900000000 1639.4000000000 0.2100000000 224 7968 1.0000000000 1 2 1639.2200000000 724.3015000725 5 100 1703.4000000000 False False 2652 1980 1477 653 1755 4586 1641.9300000000 103 4586 83 83 1641.2600000000 1642.2700000000 1.0100000000 227 7969 0.3333333333 1 6 1641.9300000000 4091.8083857779 83 100 1593.5542168674 False False 2258 2129 1224 242 952 2101 2270 1977 2484 340 362 1329 1174 1010 2441 576 389 2376 3547 857 792 1521 1281 2529 1731 768 1543 1129 918 4184 2334 916 3767 1771 994 1504 4843 1265 2552 456 2917 960 408 619 1580 834 2187 2418 1741 1727 1146 2690 120 873 398 2549 985 488 1718 1673 1115 4930 405 1905 1623 1593 1139 509 1281 1859 3020 2058 993 2203 1175 710 2019 1946 221 424 2812 948 2510 4587 1645.4800000000 103 4587 72 72 1645.1300000000 1645.8100000000 0.6800000000 228 1390 3.0000000000 1 1 1645.4800000000 1188.5277777777 72 100 1188.5277777777 False False 488 517 3622 116 280 8338 1395 1267 3933 406 228 537 1634 1665 260 446 512 345 209 2067 1632 907 556 2271 222 834 887 1719 317 329 443 917 210 1333 416 3097 1026 1240 301 166 231 5909 1115 1280 982 877 425 5552 321 6310 189 327 210 277 353 76 737 309 175 504 119 1392 434 4742 110 359 1560 465 838 414 1441 453 4588 1649.3400000000 103 4588 88 88 1649.0300000000 1649.6900000000 0.6600000000 230 7964 1.0000000000 1 2 1649.3600000000 302.1277170525 88 100 1287.0000000000 False False 1606 986 879 386 679 1502 961 1847 1542 4753 602 508 924 1361 719 941 521 566 2122 2178 783 1165 1671 1501 1524 3304 2288 700 673 714 2502 917 1756 760 968 1589 1224 1247 776 2281 866 1281 593 1520 1337 888 1076 1515 710 197 2879 2127 1821 902 1137 875 276 840 676 969 590 528 998 664 835 2951 394 1112 803 1372 949 572 558 1309 3770 1916 871 5029 1845 627 890 1670 1392 451 616 2223 843 1067 4589 1654.6900000000 103 4589 83 81 1654.2100000000 1655.1300000000 0.9200000000 232 7965 1.0000000000 1 1 1654.6900000000 324.4938271604 81 100 324.4938271604 False False 172 136 171 442 225 134 263 481 226 609 622 498 182 155 63 171 474 814 455 317 165 570 509 673 661 222 146 72 243 464 164 201 439 183 215 142 855 128 532 97 369 840 546 100 405 192 420 641 612 500 152 220 119 357 346 507 126 109 89 148 216 518 196 156 136 177 239 146 329 388 372 387 138 212 576 267 513 118 752 229 130 4590 1658.1900000000 103 4590 8 7 1657.8600000000 1658.6100000000 0.7500000000 234 7966 1.0000000000 1 1 1658.1900000000 69.4285714285 7 50 69.4285714285 False False 57 57 93 53 77 83 66 4591 1664.2500000000 103 4591 85 85 1663.7700000000 1664.6100000000 0.8400000000 236 1136 0.5000000000 1 20 1664.3600000000 15604.2606514972 85 100 5019.5764705882 False False 608 741 736 361 508 1232 748 769 1211 108514 616 80 655 296 503 459 502 251 1189 418 223 348 384 432 51219 528 367 484 478 44544 575 534 399 379 498 572 373 400 744 715 402 226 455 60 313 691 448 300 664 410 76 500 298 355 312 410 681 496 518 286 742 382 711 1212 227 873 611 601 477 289 240 783 82006 646 724 99610 737 260 330 341 633 220 529 498 488 4592 1667.5500000000 103 4592 45 44 1665.5000000000 1669.5200000000 4.0200000000 236 1191 10.0000000000 1 1 1667.5500000000 4596.2500000000 44 100 4596.2500000000 False False 275 303 11410 17292 367 147 6859 333 989 1263 11944 307 17319 241 2469 251 7127 645 227 8839 6734 263 5717 20405 16715 341 17195 4611 16793 957 205 421 92 148 374 514 94 403 202 245 3865 10980 271 6083 4593 1671.9700000000 103 4593 88 72 1671.3300000000 1674.4400000000 3.1100000000 237 7961 1.0000000000 1 1 1671.9700000000 259.1527777777 72 100 259.1527777777 False False 461 319 365 103 474 274 236 448 404 117 339 99 117 268 90 514 234 377 100 378 73 178 151 159 124 363 295 104 286 263 351 169 157 416 243 272 223 169 329 242 86 85 276 68 105 325 88 109 252 288 130 237 84 709 332 302 581 372 308 70 439 204 467 177 691 499 119 194 289 202 198 89 4594 1675.6300000000 103 4594 9 9 1675.2400000000 1675.9900000000 0.7500000000 239 7963 1.0000000000 1 1 1675.6300000000 106.4444444444 9 67 106.4444444444 False False 93 72 68 119 182 176 78 99 71 4595 1679.0000000000 103 4595 5 5 1678.9200000000 1679.2100000000 0.2900000000 241 7962 1.0000000000 1 1 1679.0000000000 525.4000000000 5 100 525.4000000000 False False 494 710 310 443 670 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 4596 1683.1400000000 103 4596 84 84 1682.8400000000 1683.8400000000 1.0000000000 242 6120 1.0000000000 1 7 1683.1200000000 763.6648043620 84 100 1962.3214285714 False False 1543 2151 1533 1825 1277 1741 1096 2787 2672 2597 2555 2584 1644 1015 512 1286 2257 3083 3370 2756 1615 2176 2864 3325 211 4652 2376 704 594 1662 3228 1031 2370 3149 1432 1289 1723 4713 1170 2969 799 2433 4131 3240 1156 2666 859 1722 4565 3236 2209 1733 1822 831 1623 2848 2503 826 860 562 1460 1048 1122 3997 479 1888 2010 1374 1243 903 331 1934 3191 723 2521 598 2124 2797 2218 1996 998 3487 1284 948 4597 1686.3300000000 103 4597 5 5 1686.0900000000 1686.3500000000 0.2600000000 243 7958 1.0000000000 1 1 1686.3300000000 437.6000000000 5 100 437.6000000000 False False 638 276 253 454 567 4598 1691.3200000000 103 4598 70 52 1690.2800000000 1692.0700000000 1.7900000000 244 7960 1.0000000000 1 1 1691.3200000000 106.5769230769 52 100 106.5769230769 False False 56 71 145 87 69 123 100 69 157 157 53 150 92 202 72 77 70 166 137 95 79 70 100 72 68 129 112 128 62 67 76 100 156 136 171 59 58 84 228 68 136 122 98 67 67 129 102 185 66 227 71 101 4599 1697.8400000000 103 4599 48 46 1697.3300000000 1698.5500000000 1.2200000000 247 7959 1.0000000000 1 1 1697.8400000000 149.6521739130 46 100 149.6521739130 False False 365 61 158 117 90 92 202 112 118 143 104 103 76 147 71 65 173 70 163 248 71 299 358 274 67 165 122 205 650 92 122 64 93 262 76 91 176 82 156 114 98 124 203 55 64 123 4600 1700.4800000000 103 4600 91 91 1699.8600000000 1701.3400000000 1.4800000000 248 1555 3.0000000000 1 1 1700.4800000000 716.4175824175 91 100 716.4175824175 False False 137 153 276 496 261 114 1339 208 191 6779 264 433 412 197 349 453 136 668 250 288 431 145 366 232 256 107 5933 303 468 1173 123 4267 237 689 478 261 298 308 333 319 257 467 216 719 331 415 372 479 322 183 441 510 471 287 178 256 583 194 334 322 301 350 549 88 267 224 1949 224 172 150 379 406 243 251 647 484 384 4930 366 1773 7689 340 1560 107 620 342 551 221 500 312 1347 4601 1704.3600000000 103 4601 65 65 1704.0100000000 1704.7200000000 0.7100000000 250 7956 1.0000000000 1 1 1704.3600000000 228.3846153846 65 100 228.3846153846 False False 55 188 565 352 133 275 223 502 526 371 128 105 89 217 393 82 209 317 189 302 196 254 212 276 94 309 437 252 178 98 352 135 232 500 388 89 261 298 304 132 86 67 277 422 341 137 58 124 75 73 269 170 174 159 106 337 275 265 284 164 82 243 86 226 127 4602 1706.5400000000 103 4602 35 35 1706.2800000000 1706.8100000000 0.5300000000 250 7957 1.0000000000 1 1 1706.5400000000 221.9142857142 35 100 221.9142857142 False False 68 79 265 258 327 306 213 88 113 201 62 101 54 84 192 88 223 773 170 328 887 130 226 117 285 298 216 107 157 249 131 114 324 320 213 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 4603 1709.8600000000 103 4603 94 94 1709.6300000000 1710.3800000000 0.7500000000 251 1469 0.9791666666 1 48 1709.8600000000 9542.8660878376 94 100 24167.9680851064 False True 19645 28994 25106 25452 22669 33450 36488 38143 41362 8763 31027 40509 34037 20910 20210 10381 15716 32354 49087 42073 29665 14597 34338 33413 38058 5040 6951 45782 23312 21625 12057 4905 20443 32525 18151 22850 31968 18815 19389 23170 48510 19682 28905 8947 24352 45853 30910 2447 12860 29499 23199 3027 29319 45777 37041 27354 27330 23190 14048 1823 25776 29375 32137 13937 16158 9638 19145 2216 27644 31509 48868 11421 1920 30245 24330 17696 17940 13430 7010 26430 6539 37993 31637 9834 32288 20275 25206 34460 24190 22579 9427 49916 26313 16804 4604 1713.6900000000 103 4604 6 6 1713.5300000000 1714.4100000000 0.8800000000 252 1510 23.0000000000 1 1 1713.6900000000 931.3333333333 6 100 931.3333333333 False False 1272 1075 735 93 990 1423 4605 1717.9800000000 103 4605 60 53 1716.4000000000 1718.6000000000 2.2000000000 254 7225 0.7500000000 2 4 1718.0900000000 204.0532211599 53 100 180.6603773584 False False 81 151 156 102 115 92 90 240 330 182 277 543 86 87 178 221 248 131 343 64 63 128 158 102 152 88 302 207 144 216 178 73 201 115 318 405 157 70 119 144 66 305 69 273 94 189 100 91 75 390 81 648 137 4606 1722.7500000000 103 4606 88 87 1722.2100000000 1723.3700000000 1.1600000000 256 1422 9.6666666666 3 3 1722.7500000000 214.3144823115 87 100 894.7011494252 False False 639 534 143 331 446 355 1255 760 348 7057 161 488 1494 263 866 982 497 386 1768 441 426 81 624 608 1873 3155 1090 313 627 262 2555 174 1378 464 645 973 393 765 492 1770 614 1049 180 3061 574 260 206 471 665 474 1202 1912 2781 580 626 624 395 320 787 592 237 226 852 673 1115 532 470 367 630 374 210 207 449 283 1983 256 947 5430 341 706 305 1224 258 301 2218 1076 914 4607 1726.7300000000 103 4607 81 78 1726.3300000000 1727.5000000000 1.1700000000 257 6395 2.0000000000 1 1 1726.7300000000 346.5897435897 78 100 346.5897435897 False False 75 173 171 564 99 133 155 379 230 1388 613 650 434 154 98 100 605 548 238 322 180 452 518 480 1049 664 228 756 174 406 72 192 382 67 103 159 720 70 486 58 147 838 594 78 331 120 478 723 555 207 154 203 443 275 621 77 190 145 303 97 128 94 152 138 220 1012 306 116 1579 279 122 207 448 156 290 112 589 162 4608 1731.0400000000 103 4608 5 5 1730.9100000000 1731.3000000000 0.3900000000 258 8213 1.0000000000 1 1 1731.0400000000 71.2000000000 5 33 71.2000000000 False False 73 66 64 72 81 4609 1733.9800000000 103 4609 5 5 1733.5900000000 1734.4500000000 0.8600000000 259 1806 0.3157894736 3 19 1734.4200000000 936.4937229856 5 100 1353.4000000000 False False 2644 1012 978 613 1520 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 4610 1738.3200000000 103 4610 86 84 1737.9900000000 1739.4100000000 1.4200000000 260 8214 0.6000000000 1 5 1738.3100000000 837.8591796430 84 100 1579.3571428571 False False 880 1180 1406 2143 1199 1326 1521 2519 2314 2241 3023 2096 1102 884 545 812 2415 2637 2408 2088 1124 2372 2297 2218 2852 1656 990 641 1533 2469 1371 1222 2227 916 1025 1082 3743 662 2207 640 1570 3271 1964 724 1852 1027 1924 3066 2475 1472 910 1423 696 1775 2168 2781 632 735 482 698 1283 1215 2674 486 1523 1190 1105 1397 687 447 1742 2362 1589 79 2385 917 1231 2275 1534 1074 675 3204 1084 877 4611 1742.8700000000 103 4611 5 5 1742.8400000000 1743.1200000000 0.2800000000 262 1720 4.0000000000 1 1 1742.8700000000 278.8000000000 5 100 278.8000000000 False False 490 312 153 124 315 4612 1747.8100000000 103 4612 93 93 1747.2600000000 1750.1300000000 2.8700000000 265 1774 4.0000000000 1 1 1747.8100000000 3073.6989247311 93 100 3073.6989247311 False False 2833 2512 1076 1849 2128 2281 3864 3570 2365 11499 1848 2623 4574 1869 3563 3371 1969 2284 6016 2810 2244 1062 3188 3249 5512 10533 4780 1652 2136 1218 6790 1340 4548 1799 2594 3328 1793 3002 2388 5747 2931 3445 918 7904 3289 2120 70 1550 2427 2976 122 2098 4875 5838 7723 2617 3001 2172 54 1782 2016 2698 2093 1284 857 3473 59 2377 4159 3078 2366 95 2177 2753 1857 1269 1329 1641 1755 8569 1956 3368 14329 2154 2344 1699 4114 1754 1917 735 6818 3996 3046 4613 1755.1400000000 103 4613 126 93 1754.4900000000 1758.5500000000 4.0600000000 269 8210 1.0000000000 1 1 1755.1400000000 976.5376344086 93 100 976.5376344086 False False 2406 1005 609 334 796 1803 2272 717 1054 91 377 343 776 1186 1274 3016 780 370 782 1247 511 625 739 462 815 153 169 553 439 1353 1073 96 556 770 580 1271 466 1675 1488 842 606 2116 549 609 2313 551 397 383 1084 864 1106 714 383 661 955 3196 1185 628 1388 181 314 389 408 1529 1101 990 2498 240 1773 1278 1047 1906 421 980 1209 1526 597 862 1374 963 186 750 2424 949 1434 497 879 810 926 461 1058 1250 2046 4614 1762.9900000000 103 4614 23 22 1762.7400000000 1763.3500000000 0.6100000000 271 8212 1.0000000000 1 1 1762.9900000000 100.9545454545 22 100 100.9545454545 False False 116 80 104 114 75 119 65 102 84 125 65 129 122 89 119 141 82 75 129 76 108 102 4615 1766.1700000000 103 4615 83 65 1765.1500000000 1767.9900000000 2.8400000000 272 8211 1.0000000000 1 1 1766.1700000000 209.4461538461 65 100 209.4461538461 False False 207 161 69 171 427 410 132 274 148 369 201 123 206 61 176 667 124 145 112 109 134 275 165 116 88 248 157 162 81 226 84 300 1066 434 196 120 152 89 518 169 242 208 100 110 343 153 112 114 77 123 182 64 190 191 161 367 240 250 57 107 133 108 360 120 430 4616 1770.6600000000 103 4616 13 11 1769.8800000000 1771.5500000000 1.6700000000 273 8216 1.0000000000 1 1 1770.6600000000 86.0000000000 11 83 86.0000000000 False False 62 54 88 101 107 75 56 64 96 163 80 4617 1773.2200000000 103 4617 6 6 1772.8600000000 1773.8100000000 0.9500000000 274 8215 1.0000000000 1 1 1773.2200000000 66.8333333333 6 67 66.8333333333 False False 56 90 85 52 56 62 4618 1776.9400000000 103 4618 89 84 1776.3200000000 1777.3100000000 0.9900000000 276 1618 2.1666666666 2 6 1776.7200000000 1970.7595456647 84 100 2087.7976190476 False False 254 341 114 149 276 209 534 450 226 41480 72 155 604 155 384 387 130 610 336 248 97 366 227 591 22472 543 164 365 19123 82 540 346 186 425 190 205 336 780 297 393 80 1057 264 76 123 247 421 254 549 688 751 280 250 336 189 223 391 335 111 100 402 425 620 318 85 267 330 169 230 125 186 184 28584 195 622 37416 231 454 187 583 230 961 549 455 4619 1785.0800000000 103 4619 100 73 1783.2500000000 1786.1900000000 2.9400000000 278 1666 9.0000000000 1 1 1785.0800000000 221.3287671232 73 100 221.3287671232 False False 107 89 342 164 150 1143 142 108 90 66 147 89 95 2142 130 116 519 67 281 139 81 84 155 66 64 58 91 54 191 261 71 72 141 81 224 1664 926 148 56 207 55 139 831 197 167 150 142 99 125 76 127 163 62 139 177 94 101 87 147 180 76 110 76 123 56 137 101 101 61 913 78 61 185 4620 1791.2200000000 103 4620 106 94 1790.2900000000 1793.7800000000 3.4900000000 280 2178 2.0000000000 13 23 1791.2200000000 20909.2679920532 94 100 1467.1914893617 False False 988 365 709 304 665 2224 292 258 696 21194 2753 476 391 577 1084 478 263 357 1893 833 716 1214 540 439 302 535 12734 737 635 423 872 11750 549 651 540 1162 320 536 428 633 1334 1090 576 447 952 967 1807 70 503 508 641 156 283 884 511 828 388 491 848 175 629 645 193 332 826 251 834 124 422 539 293 686 97 1156 790 572 615 724 597 679 11357 469 497 20899 1188 674 472 476 475 1702 380 776 780 792 4621 1798.1900000000 103 4621 5 5 1798.0600000000 1798.3200000000 0.2600000000 283 7236 0.8333333333 3 6 1798.1600000000 223.7148371919 5 100 884.0000000000 False False 685 834 793 124 1984 4622 1800.2200000000 103 4622 13 12 1799.1800000000 1800.5400000000 1.3600000000 283 2154 0.6521739130 2 23 1800.2200000000 2062.0202147363 12 67 1205.1666666666 False False 104 2882 1500 660 59 131 4567 2118 56 506 67 1812 4623 1804.7000000000 103 4623 88 88 1803.1200000000 1806.4100000000 3.2900000000 284 2051 0.8278688524 20 122 1804.6200000000 3530.3005526655 88 100 11471.7727272727 False False 21373 22623 8875 25992 4011 17643 2114 7254 13876 3387 3536 18442 2094 12075 3119 13717 26163 21049 3274 27116 22647 11343 10536 4396 7965 2494 3073 18333 3067 9475 2292 18109 9949 10243 26660 10126 15872 6173 18346 8373 23211 4546 6852 8814 5880 2692 10988 7390 3673 19949 7050 2601 3355 24321 5999 11168 23541 23785 20159 10301 4909 8705 21057 1893 4074 29708 3624 16868 21847 15874 12871 9394 6352 18795 1742 22881 3580 4436 26019 1241 21861 2834 18025 3037 6734 2337 3151 12187 4624 1808.0500000000 103 4624 5 5 1807.2500000000 1808.3800000000 1.1300000000 286 7238 0.6666666666 1 3 1808.0500000000 174.9375775809 5 100 197.0000000000 False False 122 292 164 318 89 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 4625 1813.6400000000 103 4625 88 88 1812.2000000000 1814.2600000000 2.0600000000 287 1851 0.5865384615 5 104 1813.6900000000 22115.4878092642 88 100 146200.7386363640 False False 104834 74652 72663 252556 278366 129409 275752 165454 145340 1545 185365 257921 188879 117854 262370 12153 182707 248539 167948 185523 235997 89830 183531 167189 168896 1719 164483 166015 242660 52463 985 95721 187491 7568 247192 241931 65071 188102 74093 162865 90209 190440 51687 185101 162399 167443 106391 191082 254840 277937 159159 163744 159450 96964 249479 7853 280923 236029 228053 9869 33668 43580 94377 296319 250288 181502 264687 88797 74639 114248 72180 83255 4631 91676 735 112337 285833 1654 119894 245262 188643 177514 113210 188588 60686 156819 189736 8223 4626 1815.7600000000 103 4626 13 13 1815.2500000000 1816.2500000000 1.0000000000 287 1906 2.5000000000 2 6 1814.7000000000 5190.1415469621 13 83 224548.6153846150 False False 197597 260178 257598 210566 236745 189758 183833 221160 256529 206813 259566 203755 235034 4627 1818.7900000000 103 4627 62 49 1817.2800000000 1823.1200000000 5.8400000000 287 1856 0.3823529411 9 68 1817.5300000000 26687.9767420861 49 100 28877.1020408163 False False 77 77 73 85124 118 324 54 126 167 151720 158 187 95 79517 51 286 139444 60 53 104 90 121 130868 73 164043 106905 84 75 143251 133626 145570 66 77 229 109 99 56 98 55 149 110 288 128 55 323 111 106 63 130335 4628 1827.0000000000 103 4628 129 66 1824.0500000000 1832.1100000000 8.0600000000 291 8217 1.0000000000 1 1 1827.0000000000 193.7424242424 66 100 193.7424242424 False False 312 117 83 67 198 120 80 548 69 127 178 287 335 132 92 151 61 98 99 194 496 125 67 528 109 193 86 113 261 133 194 186 178 804 122 106 77 90 86 150 196 770 225 185 96 166 175 340 77 150 118 92 78 180 88 81 78 61 81 1267 76 87 104 139 112 313 4629 1835.1200000000 103 4629 88 88 1834.7100000000 1835.7400000000 1.0300000000 294 1829 0.7282608695 27 92 1835.6200000000 3574.0074771593 88 100 1191.5000000000 False False 642 873 719 584 937 1141 546 1715 1153 12395 432 832 1074 664 814 243 493 737 1235 1012 749 538 692 1093 1815 5662 2544 725 317 467 4783 462 1990 336 823 1725 477 451 684 2704 614 1589 314 1656 756 478 417 1311 921 504 2508 1462 1006 713 928 284 560 836 1699 318 445 204 750 495 1128 1156 420 968 808 543 383 322 167 695 1938 872 497 9510 808 293 586 1328 609 225 368 1642 1224 316 4630 1840.1600000000 103 4630 89 88 1839.5100000000 1841.1900000000 1.6800000000 296 2590 0.6976744186 11 43 1840.8200000000 2813.7121581202 88 100 1486.7045454545 False False 567 786 990 1243 749 997 1829 1597 1163 16873 649 1790 1508 855 405 532 1070 1264 1534 1217 1228 512 1060 999 1759 5957 1894 1178 995 535 5178 529 1598 664 1725 2625 518 711 810 4147 578 1899 289 994 1147 701 228 1511 861 756 2479 1737 1123 1004 554 753 1165 1533 3074 664 271 340 615 1122 1181 1627 341 862 421 829 301 167 314 529 2019 958 1007 11266 1168 549 1575 2302 687 310 231 3018 931 599 4631 1846.1000000000 103 4631 83 83 1845.7900000000 1846.5800000000 0.7900000000 299 8218 1.0000000000 1 1 1846.1000000000 703.0602409638 83 100 703.0602409638 False False 324 909 845 616 1012 1106 686 1688 1271 413 1089 669 620 838 236 623 895 486 584 876 501 535 1117 1200 2085 824 358 351 512 574 313 1023 793 284 356 687 1236 726 855 330 648 810 425 373 1239 903 638 2239 578 455 579 786 243 618 946 1866 247 438 177 635 482 1241 500 330 859 784 461 330 258 142 609 520 575 807 248 813 671 382 152 302 934 1391 274 4632 1850.8600000000 103 4632 88 88 1850.5400000000 1851.8600000000 1.3200000000 301 2495 0.4640000000 1 125 1851.0500000000 822965.5132849990 88 100 138396.1477272730 False False 186800 38533 17665 16315 24123 61446 18034 71133 23767 235226 30472 6524 237188 32999 32897 19399 3531 5802 615912 356813 7289 27066 84896 48613 311759 167563 206316 5837 8294 38584 115232 12334 991077 16295 7490 862343 140084 47853 23077 991435 18706 693701 11799 799628 64451 31212 22177 70690 16824 5301 176425 711154 396542 28970 42549 27709 7443 8873 29555 22171 18701 9395 29698 19410 27179 534802 14567 42817 20596 28556 24790 15910 9896 42958 137704 238494 17324 264375 39332 5990 5631 485954 165321 16291 15138 567338 31279 15519 4633 1856.4200000000 103 4633 85 82 1855.8500000000 1857.6300000000 1.7800000000 303 8180 0.7500000000 1 4 1856.4300000000 2606.8969437625 82 100 644.0487804878 False False 448 248 1374 355 232 199 814 582 2255 2973 386 594 350 96 700 2215 554 282 1392 430 951 1583 400 118 1273 931 144 117 520 101 68 816 139 434 393 157 478 303 62 2830 2225 127 364 701 452 284 1953 1557 479 446 426 510 104 1679 1255 1511 154 201 383 101 166 622 354 212 286 349 345 410 356 328 305 226 662 195 1066 305 275 1394 248 814 562 123 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 4634 1860.3000000000 103 4634 91 90 1860.0800000000 1862.1400000000 2.0600000000 304 2385 0.4844720496 1 161 1860.5200000000 453845.3324634470 90 100 91463.7333333334 False False 125757 24424 10587 11097 14818 40571 10564 43107 13523 141657 18737 3750 149056 20396 20969 12542 1775 3430 454581 237396 3917 16369 64174 31720 215405 52 109243 133797 3093 4897 26137 71208 7085 693767 10253 4041 587199 97352 33826 13926 659175 11118 474990 7228 583199 43906 22081 14632 44569 9814 65 2827 111610 463563 306722 18564 30005 17523 4245 4801 16645 14215 11684 5645 18726 11266 17002 376327 10371 26266 12099 18497 15484 9751 6229 27686 90444 150100 10111 158285 24181 3438 3120 332366 111425 11835 9339 383264 19392 9708 4635 1866.1500000000 103 4635 91 70 1863.9500000000 1868.7400000000 4.7900000000 305 2358 87.0000000000 1 1 1866.1500000000 4162.1000000000 70 100 4162.1000000000 False False 72 186 140 311 127 167 65118 1078 153 168 133 82 182 96 368 142 164 126 136 174 194 56660 146 141 273 32885 108 194 201 298 287 133 127 390 72 164 1259 448 151 87 119 399 98 81 122 127 201 190 452 126 87 207 68 255 90 105 115 160 45434 163 77260 233 267 150 120 724 74 305 61 213 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 4636 1870.8600000000 103 4636 86 79 1870.0800000000 1873.6500000000 3.5700000000 307 2280 0.6451612903 8 62 1872.0900000000 5781.6793588652 79 100 1271.8101265822 False False 771 346 241 192 547 240 438 395 16967 703 288 226 281 171 743 844 164 213 216 426 415 12243 646 139 190 189 8753 178 1025 150 193 808 458 325 179 953 268 732 80 1087 196 522 210 652 1737 900 260 401 232 179 134 223 141 76 376 221 247 1260 190 320 330 248 126 94 123 380 13292 634 222 18803 346 149 183 1121 529 91 1403 258 241 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 4637 1876.7600000000 103 4637 87 87 1876.0700000000 1877.6000000000 1.5300000000 308 3174 0.7454545454 3 55 1876.8000000000 139206.3292881420 87 100 23327.9770114942 False False 19962 5909 4713 2321 4869 11269 8846 13912 6587 76984 4077 1782 33551 3486 4530 3623 615 1528 81539 51105 938 3412 8331 11192 40111 52260 31495 1274 4493 5391 35855 4733 158766 6508 1698 139005 17785 5693 3040 160393 2153 116022 1250 96033 8755 4634 2337 15660 3321 736 24585 96104 37742 2770 7436 6609 1303 1559 6502 5703 3737 1135 2911 10052 5317 97126 1712 8060 3696 3888 4440 1814 2135 12842 51722 38871 8209 84439 6890 4414 1058 76774 25713 2019 82693 5844 7228 4638 1881.9000000000 103 4638 90 88 1881.4900000000 1884.1200000000 2.6300000000 311 3131 34.0000000000 1 1 1881.9000000000 4445.2272727272 88 100 4445.2272727272 False False 14052 1724 783 513 320 1228 333 3920 2062 6766 3477 1069 12969 1516 745 1439 883 814 28362 22010 972 1153 4744 3439 8546 4985 4184 617 158 561 3031 1301 1331 375 1948 1147 11090 3359 1071 4231 1002 827 667 3529 5315 3632 1126 2619 532 380 4689 25852 28284 1454 2100 1002 858 1191 744 844 919 852 1177 262 1993 26147 660 1161 1044 2280 960 1032 586 2110 5243 17363 256 6630 2726 210 1345 19649 11915 2999 727 28391 1496 1172 4639 1888.1400000000 103 4639 82 62 1885.8000000000 1889.6700000000 3.8700000000 311 8219 1.0000000000 1 1 1888.1400000000 157.7258064516 62 100 157.7258064516 False False 131 233 146 275 117 178 311 723 145 56 60 186 190 76 69 66 55 158 259 202 194 77 100 187 99 152 137 84 189 224 217 104 82 282 484 183 247 169 103 187 74 98 71 61 161 128 108 133 97 118 230 107 88 79 97 91 174 289 81 82 85 190 4640 1893.5600000000 103 4640 81 81 1893.1100000000 1894.2800000000 1.1700000000 313 3305 1.0000000000 1 3 1893.5600000000 192.8048479624 81 100 608.2592592592 False False 3454 210 98 111 952 182 227 144 756 427 267 356 1627 158 1208 1071 101 131 294 302 719 1156 209 80 95 625 230 115 1505 66 293 577 1596 898 192 835 498 780 98 6661 258 187 397 359 141 227 1380 5451 322 452 598 76 692 241 226 673 94 192 1089 509 190 224 453 117 170 425 305 444 158 109 295 186 76 106 634 525 209 104 794 279 598 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 4641 1897.2500000000 103 4641 88 88 1896.8200000000 1897.7200000000 0.9000000000 314 3345 0.5263157894 1 38 1897.2500000000 30741.5034884606 88 100 5305.0681818181 False False 4786 1484 1156 643 1165 2475 2212 3172 1576 17046 904 341 8410 817 931 802 128 287 19664 12822 337 868 1806 2678 9338 11862 7679 308 1249 1210 8418 1128 34861 1877 329 29601 4434 1098 738 34937 483 26336 262 20778 1886 1074 525 3798 757 229 5886 22056 8219 726 1516 1688 314 326 1587 1495 912 145 603 2829 1133 23215 323 2126 894 881 1151 456 527 3178 11834 10170 2259 18326 1681 1247 224 17558 6723 475 500 18787 1305 1866 4642 1900.9100000000 103 4642 26 26 1899.6800000000 1901.4300000000 1.7500000000 314 8221 1.0000000000 1 1 1900.9100000000 97.3846153846 26 100 97.3846153846 False False 75 85 106 112 183 56 118 129 109 83 73 62 55 138 82 73 89 103 108 148 128 61 75 154 63 64 4643 1906.3500000000 103 4643 131 88 1903.7400000000 1909.5800000000 5.8400000000 315 8220 1.0000000000 1 1 1906.3500000000 540.5795454545 88 100 540.5795454545 False False 1093 372 306 237 253 1092 498 481 470 2227 353 253 303 384 490 599 695 376 209 385 606 161 356 290 591 1759 292 375 192 366 929 161 538 181 945 551 532 608 456 923 597 375 98 1683 297 418 118 412 259 290 435 330 1927 563 724 320 250 548 450 398 137 193 694 187 439 388 541 293 267 326 159 81 162 290 4702 179 338 2321 266 127 773 482 168 196 133 649 393 307 4644 1915.4000000000 103 4644 106 82 1914.2600000000 1917.6100000000 3.3500000000 316 2678 0.5294117647 5 17 1918.0500000000 3916.8919076101 82 100 953.5731707317 False False 164 64 103 793 293 215 147 346 165 14186 165 2147 105 420 121 54 129 1037 210 180 234 104 330 389 317 9442 283 165 142 6636 171 230 230 203 107 288 87 400 202 148 79 214 303 192 133 304 278 1630 205 194 384 140 206 1084 204 2267 64 73 95 142 89 888 164 159 118 133 219 103 86 165 9543 144 100 15649 281 91 193 131 76 199 160 159 4645 1921.1000000000 103 4645 94 93 1920.5800000000 1922.5800000000 2.0000000000 316 2744 2.0000000000 1 2 1921.0700000000 310.2132611194 93 100 1570.4623655914 False False 6245 506 335 305 387 2224 966 947 618 897 676 189 1792 927 1358 1671 312 181 5035 2233 327 456 1557 858 3354 79 1333 1631 295 401 1646 438 180 4782 211 527 2754 3370 2206 453 4195 943 2858 367 19152 1454 997 107 976 864 568 129 131 1637 5122 19692 839 1496 867 168 306 295 802 548 410 1576 69 681 592 2424 1607 74 680 361 785 231 448 542 454 1011 799 398 1867 409 248 493 3023 1215 1082 292 3794 819 494 4646 1927.9800000000 103 4646 82 81 1927.0200000000 1929.1700000000 2.1500000000 322 2786 5.0000000000 1 1 1927.9800000000 612.5679012345 81 100 612.5679012345 False False 2811 164 93 102 627 137 159 144 889 244 497 320 344 604 63 1299 922 147 396 176 866 1438 344 65 561 813 84 1489 99 159 745 1596 848 126 1066 399 907 137 6483 457 278 423 196 239 106 281 1460 6653 258 294 285 71 77 270 199 254 570 121 180 857 532 173 128 420 111 248 190 239 435 227 61 1598 173 89 758 439 483 126 917 202 177 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 4647 1932.8700000000 103 4647 81 81 1932.2600000000 1933.6200000000 1.3600000000 323 2972 0.4285714285 5 14 1932.7400000000 290.4918176673 81 100 654.0864197530 False False 1020 579 697 103 453 2183 694 847 883 181 657 667 831 808 872 289 638 916 756 280 584 574 940 873 495 342 597 159 861 208 1609 1145 588 956 735 1556 814 818 187 1104 271 175 189 896 590 1045 1042 1358 806 1303 431 170 605 442 567 274 150 1168 372 451 1028 799 740 443 663 106 71 244 264 500 403 492 162 1129 1076 573 72 96 1252 685 379 4648 1935.6000000000 103 4648 5 5 1935.3000000000 1935.7400000000 0.4400000000 326 8225 0.6666666666 1 3 1935.6000000000 126.7238229968 5 100 339.6000000000 False False 348 195 228 413 514 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 4649 1940.1600000000 103 4649 88 88 1939.7600000000 1940.7600000000 1.0000000000 326 2818 0.8405797101 4 69 1940.1600000000 7811.6631307149 88 100 34332.0113636364 False False 11113 9551 9548 61048 27113 23743 34307 53007 15860 5297 65244 65791 30125 17884 33234 4822 12186 72705 74991 20494 18927 15840 59900 49009 83238 5685 97259 12255 15243 10848 1468 10856 106489 2663 20225 84009 8305 51121 9111 155153 8818 74548 8657 92322 113764 69241 19425 64070 34711 44564 103288 60344 65241 10648 43830 2859 40953 16922 78038 4376 4954 6300 9525 18299 41639 18074 36401 11617 9130 27513 9643 12258 1374 24122 1561 13441 31685 5681 24243 12821 17380 50118 13383 59919 11477 77594 46355 2424 4650 1944.5000000000 103 4650 5 5 1944.1700000000 1944.5700000000 0.4000000000 327 3007 0.4166666666 1 12 1946.2300000000 1140.1351052634 5 100 1274.6000000000 False False 1609 1259 842 913 1750 4651 1946.5800000000 103 4651 86 83 1945.4200000000 1947.8600000000 2.4400000000 327 8224 1.0000000000 1 1 1946.5800000000 939.2771084337 83 100 939.2771084337 False False 167 459 439 3885 805 100 162 358 708 2387 9091 602 953 633 65 543 4915 1101 404 1534 1045 809 476 374 54 1070 889 160 236 580 469 111 365 258 136 151 304 555 272 324 637 226 3064 1894 633 315 1051 7068 1158 618 511 468 185 69 3483 1597 3754 252 223 104 401 2036 509 573 60 435 335 255 482 685 392 413 272 465 203 726 584 252 1161 481 1080 819 82 4652 1950.2400000000 103 4652 62 62 1949.7300000000 1951.0300000000 1.3000000000 328 8223 1.0000000000 1 1 1950.2400000000 410.5645161290 62 100 410.5645161290 False False 824 230 160 117 1626 403 466 243 376 193 364 837 485 433 324 217 198 480 642 201 152 115 258 80 330 85 1242 683 260 1165 285 775 471 425 1046 386 340 412 1042 531 771 240 96 412 119 680 73 457 337 72 170 357 73 162 107 170 789 273 210 521 159 305 4653 1954.7700000000 103 4653 31 25 1952.3200000000 1956.0000000000 3.6800000000 330 3697 11.5000000000 1 2 1954.4000000000 482.4626917208 25 83 272.4800000000 False False 125 588 173 1505 93 766 66 82 70 66 88 71 87 196 63 1509 101 66 658 74 63 108 58 73 63 4654 1960.0000000000 103 4654 88 88 1959.1300000000 1960.6300000000 1.5000000000 332 5924 1.0000000000 2 3 1959.9700000000 365.2454761910 88 100 1196.9090909090 False False 474 331 528 2330 602 1297 877 543 828 2992 5584 1819 524 726 757 546 1018 1497 5967 428 1359 438 1899 1032 1021 1351 685 746 516 1187 863 921 574 366 1131 352 789 1904 297 777 770 386 416 679 8868 5245 1050 622 714 1659 732 608 3863 1012 457 499 1400 1181 1197 507 864 853 379 1129 690 619 1239 825 341 868 1083 1290 289 727 336 267 736 1642 803 707 996 568 215 5549 377 779 724 692 4655 1965.3200000000 103 4655 130 78 1964.0100000000 1967.8200000000 3.8100000000 334 8222 1.0000000000 1 1 1965.3200000000 193.3461538461 78 100 193.3461538461 False False 254 143 164 388 230 377 70 195 241 354 166 248 408 125 257 376 76 309 266 160 323 191 284 216 173 186 122 58 132 154 362 122 168 319 135 255 235 110 54 144 95 111 115 164 187 224 180 153 173 247 288 297 184 320 75 127 183 164 197 229 242 225 131 255 76 83 131 102 103 157 170 299 84 177 96 65 240 182 4656 1972.9300000000 103 4656 29 22 1971.6000000000 1974.5000000000 2.9000000000 335 7840 2.0000000000 1 1 1972.9300000000 247.2272727272 22 100 247.2272727272 False False 89 74 64 405 120 153 98 905 353 116 81 61 151 105 594 196 532 78 162 733 168 201 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 4657 1978.6100000000 103 4657 84 84 1978.2600000000 1979.0200000000 0.7600000000 336 3716 0.7500000000 1 24 1978.6200000000 1220.0704161916 84 100 2406.4761904761 False False 1463 2728 1560 3586 1473 2168 1927 3124 2618 102 2393 5022 2131 1550 1624 775 2595 4201 3429 2868 4905 1188 3196 3209 5387 3039 3359 890 1023 1768 5396 883 3250 4511 1232 1643 2319 8429 2145 4382 732 3988 3671 2068 1016 2539 1293 3034 3353 3110 2558 2808 1876 945 2937 4937 4038 776 1017 852 2010 1453 2024 3151 824 1927 2462 1610 1657 945 406 2399 2143 1435 3156 879 3769 2566 1643 1351 699 3816 1855 925 4658 1984.1600000000 103 4658 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 1 156 1984.1200000000 33370.3587804517 5 100 47380.2000000000 False False 62795 44972 29190 29960 69984 4659 1987.4200000000 103 4659 99 82 1986.1900000000 1988.7800000000 2.5900000000 338 3808 11.0000000000 1 1 1987.4200000000 1025.6219512195 82 100 1025.6219512195 False False 245 166 215 1420 1068 425 1478 2093 308 1825 1343 1652 498 1144 91 392 1473 3575 394 485 364 1913 2084 1974 2558 282 706 185 152 1728 435 1389 224 1980 151 2389 205 1500 176 1874 3249 2219 389 1813 1225 1137 2278 2729 3618 243 1348 79 1115 376 1563 199 133 121 204 1062 1368 430 1735 260 212 316 201 268 79 313 263 766 316 652 384 1973 217 2008 172 2725 1707 77 4660 1990.5700000000 103 4660 5 5 1990.4100000000 1990.6400000000 0.2300000000 339 7254 1.0000000000 1 2 1990.4600000000 110.6797905573 5 100 678.6000000000 False False 862 244 460 898 929 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 4661 1997.3800000000 103 4661 88 88 1997.0400000000 1998.8300000000 1.7900000000 341 3840 0.9240506329 8 79 1997.3400000000 1522.2857032061 88 100 3525.9318181818 False False 1040 2091 4077 7671 4252 3745 1952 4981 5647 6115 3960 13977 4181 1914 3113 289 3040 10606 3830 2625 6321 2300 4742 5244 4077 3801 5211 4565 1307 1553 2734 3986 3768 709 3074 3170 744 1730 1936 7790 1291 2972 982 1844 6069 3175 1431 4783 3661 6491 6641 3425 2920 1680 2777 457 5862 6882 10021 332 1448 895 1119 3868 4344 3280 1188 4547 1931 2094 2423 1443 162 3748 5208 2856 2095 6062 6038 1731 3637 3344 1471 1483 1685 6324 3783 511 4662 2004.0400000000 103 4662 103 68 2002.6900000000 2005.8800000000 3.1900000000 344 3921 2.0000000000 1 1 2004.0400000000 310.6176470588 68 100 310.6176470588 False False 193 1044 140 136 128 234 284 372 174 1986 203 114 133 500 1199 329 219 501 87 208 136 180 447 200 373 69 364 176 643 148 117 178 219 157 226 252 146 70 157 101 1634 197 234 322 131 1034 546 662 162 130 158 214 141 93 200 69 71 181 145 118 697 463 208 114 137 66 292 160 4663 2008.3800000000 103 4663 11 8 2006.8900000000 2008.8600000000 1.9700000000 345 8226 1.0000000000 1 1 2008.3800000000 133.6250000000 8 80 133.6250000000 False False 145 195 176 84 89 72 179 129 4664 2012.7200000000 103 4664 78 66 2011.3600000000 2014.1700000000 2.8100000000 347 8186 0.4000000000 5 10 2013.9800000000 1445.2112368366 66 100 258.7272727272 False False 180 135 170 90 128 127 246 1879 212 125 58 80 85 334 136 101 89 1513 65 186 122 962 309 330 107 158 166 91 72 188 128 142 119 246 87 110 188 60 70 101 129 118 154 124 71 85 119 76 487 83 239 130 206 186 303 1098 333 2317 420 95 71 166 100 86 107 78 4665 2022.1100000000 103 4665 77 71 2020.8300000000 2025.7200000000 4.8900000000 350 8234 1.0000000000 1 1 2022.1100000000 157.9577464788 71 100 157.9577464788 False False 213 88 121 94 85 327 104 124 62 602 167 152 116 104 68 123 91 108 77 76 107 218 140 182 71 149 68 145 119 89 279 241 77 257 164 169 121 186 238 114 108 56 151 97 106 158 268 156 224 100 312 127 167 137 123 88 153 102 101 101 96 733 106 401 247 159 97 56 159 157 133 4666 2027.7600000000 103 4666 82 66 2026.9300000000 2030.2900000000 3.3600000000 352 8233 1.0000000000 1 1 2027.7600000000 125.9545454545 66 100 125.9545454545 False False 173 67 65 138 76 91 106 184 68 128 81 98 75 89 59 100 108 125 87 99 164 115 647 84 87 69 259 119 187 87 92 84 93 188 145 71 404 106 76 73 51 59 158 92 260 103 91 177 103 60 132 61 182 89 95 60 85 86 85 517 134 83 94 136 63 90 4667 2033.9400000000 103 4667 5 5 2033.7000000000 2034.3800000000 0.6800000000 354 3414 1.1428571428 2 7 2033.9100000000 990.0568314829 5 100 1549.2000000000 False False 1884 759 635 2683 1785 4668 2040.3000000000 103 4668 9 8 2039.4000000000 2041.1400000000 1.7400000000 356 8229 1.0000000000 1 1 2040.3000000000 238.2500000000 8 80 238.2500000000 False False 69 511 117 78 71 59 771 230 4669 2043.2000000000 103 4669 11 11 2042.7900000000 2043.4500000000 0.6600000000 358 8231 0.6666666666 2 6 2043.2300000000 210.5057010974 11 100 300.3636363636 False False 449 313 234 196 182 243 481 200 307 343 356 4670 2045.8300000000 103 4670 36 33 2044.9200000000 2046.5800000000 1.6600000000 359 8227 1.0000000000 1 1 2045.8300000000 150.5151515151 33 100 150.5151515151 False False 58 69 123 81 71 657 142 77 75 74 66 72 644 65 345 81 115 64 95 66 85 97 63 60 78 84 71 412 697 70 88 66 56 4671 2051.5500000000 103 4671 45 36 2050.3600000000 2053.4700000000 3.1100000000 362 8228 1.0000000000 1 1 2051.5500000000 210.1111111111 36 100 210.1111111111 False False 111 364 72 77 538 538 69 91 339 252 220 305 132 92 116 88 75 106 97 81 885 536 98 395 184 155 262 243 83 88 66 135 77 173 367 54 4672 2062.0200000000 103 4672 7 5 2061.6800000000 2062.5200000000 0.8400000000 367 8235 1.0000000000 1 1 2062.0200000000 511.6000000000 5 100 511.6000000000 False False 386 374 142 169 1487 4673 2065.5100000000 103 4673 36 27 2064.3800000000 2068.4600000000 4.0800000000 368 7996 0.3333333333 2 9 2065.0300000000 335.3571876474 27 100 156.3333333333 False False 340 81 68 238 521 106 84 127 110 116 178 68 67 306 139 384 105 256 60 117 111 92 62 118 104 104 159 4674 2070.5200000000 103 4674 7 6 2069.6700000000 2071.2100000000 1.5400000000 370 8236 1.0000000000 1 1 2070.5200000000 135.5000000000 6 17 135.5000000000 False False 103 173 57 290 93 97 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 4675 2079.1200000000 103 4675 88 88 2078.5100000000 2080.4800000000 1.9700000000 374 3443 0.7272727272 3 99 2079.0900000000 17829.9165363270 88 100 89425.5454545454 False False 46852 38354 135956 58903 207294 294418 62897 95780 280948 207911 67585 82468 48847 42375 257813 19463 52332 86812 102025 68413 63037 28306 89795 67299 87191 192158 102902 38965 21941 101642 196449 63020 111015 8257 56152 103852 32566 74146 28838 167436 41065 73999 18072 98005 128214 58294 34169 72612 286400 44016 110198 83337 105189 45461 60663 11825 45858 56168 70159 14889 128445 36138 39469 25426 295697 72306 271305 212324 32526 58025 49388 25246 6106 60507 67706 48667 84427 260190 91766 20417 45885 75802 31768 53009 16047 111769 287486 10595 4676 2085.0600000000 103 4676 13 12 2084.7000000000 2085.7900000000 1.0900000000 376 6560 0.4000000000 4 5 2085.0200000000 200.2535692467 12 50 116.6666666666 False False 129 132 84 80 133 199 66 241 133 72 63 68 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 4677 2091.7200000000 103 4677 88 88 2090.8300000000 2093.6400000000 2.8100000000 378 3603 1.1111111111 1 9 2091.7400000000 1042.9616296057 88 100 2154.7159090909 False False 1864 2174 2007 1436 1955 2749 2519 3142 3432 814 1121 1963 3649 1626 1900 598 1276 1795 4476 4041 1841 1246 1666 2481 4358 404 5874 1564 1225 1045 303 1092 4971 962 1945 4503 1553 1064 1818 7662 1403 4337 692 3641 2017 1214 856 2776 2036 1078 5667 5052 2985 1727 1563 853 1216 1999 3349 902 1152 487 1538 2399 2870 4202 593 2660 2016 1246 973 683 355 1814 174 3305 2005 873 2271 1127 1418 4328 2071 532 691 6701 2487 1167 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0ae47e69-3fa6-471b-bfdf-af84e4d3201f Ferulic acid, trans- (2TMS) A210001 101 C16H26O4Si2 True False False 1 4678 2098.5800000000 103 4678 5 5 2098.1400000000 2098.7200000000 0.5800000000 380 3659 8.0000000000 1 3 2099.2400000000 100.0000000000 5 100 684.6000000000 False False 647 625 482 521 1148 4679 2107.3700000000 103 4679 79 71 2105.2100000000 2108.8600000000 3.6500000000 382 8237 1.0000000000 1 1 2107.3700000000 179.8309859154 71 100 179.8309859154 False False 116 148 141 79 107 97 87 280 195 106 186 254 156 62 138 270 224 148 126 150 185 296 51 471 160 79 186 363 141 319 143 84 153 494 104 348 271 191 79 88 255 99 498 357 180 106 170 98 176 308 118 155 148 239 160 164 132 53 87 157 236 87 87 137 88 335 182 67 52 421 140 4680 2113.6000000000 103 4680 97 87 2112.0600000000 2115.7300000000 3.6700000000 384 8239 1.0000000000 1 1 2113.6000000000 353.4137931034 87 100 353.4137931034 False False 305 334 173 260 146 943 248 362 552 496 178 515 191 381 272 268 355 336 537 427 218 225 375 263 805 66 365 513 235 130 347 182 125 1286 169 320 1245 217 268 155 1484 460 907 218 858 445 60 260 359 203 107 503 330 489 275 183 147 246 191 406 168 275 230 269 135 438 507 505 377 237 114 262 335 283 299 216 205 519 444 116 293 351 160 179 494 226 191 4681 2117.9200000000 103 4681 8 6 2117.1800000000 2118.5600000000 1.3800000000 385 8238 1.0000000000 1 1 2117.9200000000 97.0000000000 6 33 97.0000000000 False False 75 94 58 97 83 175 4682 2120.8100000000 103 4682 84 76 2120.0400000000 2125.1700000000 5.1300000000 386 6337 0.5714285714 1 7 2120.7200000000 1275.6273622397 76 100 315.5789473684 False False 118 330 241 116 154 292 209 208 231 103 234 184 265 120 64 64 119 257 256 192 166 160 219 1057 719 79 99 147 126 2157 288 133 2054 89 83 191 2546 133 1661 1318 141 66 122 263 152 99 522 307 221 136 107 105 141 157 470 74 137 112 142 208 548 52 194 252 118 185 127 224 143 155 91 294 140 287 195 115 4683 2127.2800000000 103 4683 7 5 2126.8800000000 2128.1200000000 1.2400000000 390 8240 1.0000000000 1 1 2127.2800000000 128.2000000000 5 100 128.2000000000 False False 125 104 164 80 168 4684 2130.2500000000 103 4684 12 12 2129.5900000000 2130.9800000000 1.3900000000 391 8241 1.0000000000 1 1 2130.2500000000 127.3333333333 12 100 127.3333333333 False False 110 153 170 176 220 112 77 82 186 66 63 113 4685 2136.2700000000 103 4685 78 77 2134.7200000000 2136.8600000000 2.1400000000 394 4418 0.7804878048 3 41 2136.3300000000 9037.0275763806 77 100 2477.7012987013 False False 1269 3413 481 4528 383 796 2440 1357 451 2454 5730 2225 1247 696 3934 5249 4187 2035 4011 766 1996 2138 6330 317 3820 3127 411 203 879 5964 4705 5028 1031 1365 3272 8978 4110 4917 518 5898 3966 2547 853 2243 546 3968 3695 3282 4292 4027 1602 3781 4039 4875 451 533 3781 788 1851 609 850 3514 915 352 819 1282 361 1611 589 718 3377 2933 1055 2228 438 4264 1089 4686 2142.3000000000 103 4686 75 75 2141.3400000000 2144.4600000000 3.1200000000 395 4300 0.9328859060 3 149 2142.3100000000 105333.4602618270 75 100 91626.2933333333 False False 21081 132230 24209 230511 18805 46361 103128 72093 37413 277148 36214 19018 36605 174794 255350 69861 31192 183233 10470 58438 69912 292288 65980 128306 20394 33740 283041 231865 229294 14389 33730 135377 322263 173403 243767 6813 265891 73051 40782 11736 98459 29788 171834 63538 61974 78148 179478 72666 54 171168 183298 235950 58 21933 15498 167680 45575 32405 32048 50751 145013 21908 5055 11347 48158 201 27359 9217 143065 46366 14326 33710 6216 75633 57919 4687 2145.6000000000 103 4687 5 5 2145.2800000000 2146.0400000000 0.7600000000 396 8242 1.0000000000 1 1 2145.6000000000 380.2000000000 5 80 380.2000000000 False False 173 56 404 374 894 4688 2150.9400000000 103 4688 52 46 2150.1600000000 2152.3600000000 2.2000000000 398 8243 1.0000000000 1 1 2150.9400000000 261.3913043478 46 100 261.3913043478 False False 271 177 270 77 60 496 127 733 411 81 148 100 302 166 274 77 56 192 240 199 92 115 335 140 337 105 124 60 121 284 749 886 128 69 74 417 151 103 66 575 426 238 133 678 246 915 4689 2159.1600000000 103 4689 90 80 2157.9500000000 2160.8300000000 2.8800000000 400 4271 0.1739130434 4 46 2159.0800000000 2939.3796232879 80 100 640.5125000000 False False 1231 334 721 150 295 194 457 178 85 614 982 1678 356 121 82 469 871 3135 1708 631 232 459 463 750 911 466 71 70 160 684 636 509 721 348 321 1004 387 594 147 725 1051 625 221 399 130 664 877 2484 3641 393 348 74 590 578 896 69 75 142 387 102 149 1840 168 181 324 239 185 226 263 121 1558 192 306 523 2172 869 553 120 3387 169 4690 2164.1700000000 103 4690 101 61 2162.2100000000 2167.3700000000 5.1600000000 401 8244 1.0000000000 1 1 2164.1700000000 128.5901639344 61 100 128.5901639344 False False 110 60 105 70 128 164 83 67 106 170 111 69 106 181 243 77 121 165 179 241 94 326 62 146 131 154 108 275 88 121 172 164 71 63 127 74 94 303 244 147 94 107 129 91 174 57 75 148 90 67 72 98 119 74 164 98 216 67 74 213 97 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 4691 2171.7900000000 103 4691 88 84 2170.1900000000 2173.8900000000 3.7000000000 401 4250 0.6000000000 2 10 2171.6800000000 960.3561516094 84 100 930.8928571428 False False 543 230 479 537 439 1136 773 1770 536 3463 915 774 1228 1307 80 179 451 1026 822 401 937 1118 2191 816 147 5461 194 275 258 210 361 563 107 364 1042 341 1449 326 1419 265 768 482 854 5719 5231 968 836 993 931 4865 991 1245 265 1279 680 504 960 265 140 200 748 879 881 896 520 337 397 227 436 213 68 855 238 211 439 375 551 630 460 3052 499 995 1092 87 4692 2181.3100000000 103 4692 60 60 2180.8200000000 2181.8000000000 0.9800000000 402 4514 1.0000000000 3 7 2181.2800000000 355.8634945096 60 100 540.4000000000 False False 454 424 409 340 761 516 714 426 383 485 1167 563 375 223 441 353 1055 1082 243 91 774 545 676 351 395 464 1520 520 692 155 797 1272 843 251 280 393 1161 986 1219 520 155 360 434 452 66 562 628 439 192 99 265 172 462 172 351 898 280 703 152 1263 4693 2188.0600000000 103 4693 42 35 2187.2500000000 2188.5600000000 1.3100000000 406 8245 1.0000000000 1 1 2188.0600000000 112.2857142857 35 100 112.2857142857 False False 116 57 57 90 230 95 115 125 333 79 135 71 67 73 74 160 66 70 130 84 140 107 114 115 315 123 86 80 71 61 66 93 97 85 150 4694 2196.5600000000 103 4694 46 44 2195.7900000000 2197.1000000000 1.3100000000 410 8246 1.0000000000 1 1 2196.5600000000 158.9772727272 44 100 158.9772727272 False False 117 247 98 73 214 195 272 138 104 490 143 87 98 64 158 100 128 278 87 84 102 188 162 60 118 89 96 64 135 78 284 496 164 78 131 77 123 146 149 139 116 139 230 456 4695 2200.4300000000 103 4695 69 67 2199.5600000000 2200.8600000000 1.3000000000 411 8247 1.0000000000 1 1 2200.4300000000 226.6716417910 67 100 226.6716417910 False False 292 139 132 134 153 60 194 246 293 445 184 143 173 760 419 146 104 167 122 323 58 341 271 76 118 225 140 196 143 135 124 466 203 224 104 292 521 268 91 73 69 136 362 710 946 150 78 57 150 165 66 145 54 433 69 52 158 137 312 70 308 90 472 202 206 830 62 4696 2214.3800000000 103 4696 20 17 2212.1800000000 2216.0600000000 3.8800000000 418 8248 1.0000000000 1 1 2214.3800000000 88.2352941176 17 100 88.2352941176 False False 69 66 105 84 84 84 238 71 77 65 61 71 62 62 65 72 164 4697 2221.8600000000 103 4697 14 14 2221.1200000000 2222.4600000000 1.3400000000 419 6313 1.0000000000 3 3 2221.7100000000 100.0000000000 14 100 143.5000000000 False False 91 109 189 169 75 204 109 104 124 139 168 221 114 193 4698 2224.9000000000 103 4698 62 60 2224.3200000000 2225.9300000000 1.6100000000 420 4490 0.9230769230 5 13 2224.9400000000 273.5945919811 60 100 508.9666666666 False False 391 381 490 368 597 673 663 299 427 606 1167 582 451 203 368 324 794 889 329 81 734 546 589 263 336 360 1304 466 601 201 688 1002 676 223 292 474 902 1021 1194 420 188 485 480 604 176 434 617 405 184 139 213 211 472 204 371 794 312 503 147 1224 4699 2231.7800000000 103 4699 57 57 2231.2300000000 2232.5000000000 1.2700000000 423 4476 0.6000000000 5 10 2231.8600000000 505.6427365696 57 100 271.8421052631 False False 245 165 235 186 63 282 344 417 168 197 356 714 355 276 83 205 199 331 484 162 277 288 229 187 164 148 481 155 223 244 495 365 127 139 250 423 599 771 170 90 250 223 277 164 350 160 98 98 110 307 74 117 174 524 193 310 774 4700 2244.9300000000 103 4700 80 78 2243.4900000000 2246.1400000000 2.6500000000 427 3953 0.8695652173 19 92 2244.8500000000 5862.5683010000 78 100 1446.0512820512 False False 813 1145 1042 4595 703 1630 73 1923 2299 928 4093 1151 612 1446 68 2547 4081 1621 962 3134 370 2076 1265 2347 1293 2114 68 604 597 2031 3595 1639 535 903 948 3656 1101 1715 280 1930 1725 992 334 1736 855 3784 1523 1310 1570 1416 825 58 3853 3251 5213 70 616 338 1082 1237 1133 818 1498 1053 1121 406 341 543 1218 86 952 2233 1057 563 792 186 1624 1447 4701 2258.6300000000 103 4701 89 76 2257.6900000000 2261.9200000000 4.2300000000 431 8249 1.0000000000 1 1 2258.6300000000 181.3026315789 76 100 181.3026315789 False False 105 186 209 119 123 235 112 248 270 163 166 153 154 178 110 118 164 242 192 168 158 144 226 308 109 469 123 56 91 85 342 171 299 93 95 156 492 148 255 74 279 351 138 100 204 87 138 487 189 241 217 119 122 177 293 113 176 150 136 258 223 183 60 70 74 178 315 132 100 160 158 209 99 126 264 144 4702 2265.0100000000 103 4702 60 58 2263.9500000000 2266.0800000000 2.1300000000 432 3928 0.2500000000 2 24 2265.4400000000 1826.6342408720 58 100 464.7413793103 False False 421 116 212 351 833 250 828 346 100 267 1591 575 155 190 492 367 562 1289 85 473 156 406 336 445 130 771 193 391 154 473 1407 906 212 220 200 1238 1336 1408 202 120 182 103 222 166 718 161 156 123 228 171 412 196 160 1090 271 752 119 1518 4703 2272.9400000000 103 4703 82 82 2272.0600000000 2274.2900000000 2.2300000000 435 5506 1.0000000000 3 5 2272.8800000000 339.2326650822 82 100 572.7682926829 False False 317 361 209 605 421 494 402 867 297 1366 884 548 650 454 76 341 742 806 446 532 440 857 847 823 2105 369 140 156 367 786 77 446 689 210 641 263 1352 381 818 318 765 2248 1593 521 915 422 646 2010 720 845 374 614 81 546 494 806 70 143 267 305 303 455 503 413 313 248 379 318 416 530 362 244 615 183 466 610 217 1224 271 926 559 124 4704 2288.9000000000 103 4704 139 77 2284.7600000000 2293.3500000000 8.5900000000 438 4067 0.9178082191 2 146 2286.2100000000 20447.2319347577 77 100 103685.1818181820 False False 129450 81237 65 116392 141 112 113552 118 1669 187828 164625 222324 100274 139 87111 148237 248262 188531 98207 52583 137811 112176 249117 1426 252244 67107 67 898 24455 224806 123708 160814 83218 92461 83620 264113 112464 174712 32328 210227 254448 215335 57335 82405 60 103535 255241 250233 261946 113714 42367 97883 97760 134409 444 20045 101372 156 91 186162 104 92638 58795 30990 57436 50897 1128 164872 2043 61384 78819 251322 82447 166341 27510 233368 95 4705 2294.7400000000 103 4705 34 34 2294.1500000000 2295.3100000000 1.1600000000 439 8251 1.0000000000 2 4 2294.7600000000 191.9379330832 34 100 614.5294117647 False False 545 543 1422 1262 1109 593 1290 485 294 288 792 733 657 61 780 110 954 95 960 557 865 672 485 640 69 146 573 180 971 92 776 69 559 1267 4706 2301.8100000000 103 4706 69 68 2299.5400000000 2302.7900000000 3.2500000000 440 4668 15.0000000000 1 2 2301.7600000000 1045.9015116705 68 100 2769.5588235294 False False 5126 727 959 99 878 1547 1596 1328 9200 796 779 1143 17739 8366 780 464 1078 867 2293 1181 2773 580 655 231 2019 959 1409 3377 695 689 3504 900 1564 346 1742 3261 1797 500 708 810 2697 15120 20468 855 366 813 751 1047 154 867 218 8148 779 470 144 476 403 1314 7382 1536 415 65 635 12956 3370 1435 267 19714 4707 2305.0300000000 103 4707 14 12 2304.3300000000 2306.1200000000 1.7900000000 441 4718 2.0000000000 1 1 2305.0300000000 187.0000000000 12 67 187.0000000000 False False 115 199 176 86 936 95 76 75 63 183 162 78 4708 2309.0000000000 103 4708 26 17 2307.0500000000 2310.1500000000 3.1000000000 445 8256 1.0000000000 1 1 2309.0000000000 618.5882352941 17 100 618.5882352941 False False 62 2239 93 90 120 85 1983 1159 167 81 111 97 1093 2805 93 90 148 4709 2318.1700000000 103 4709 10 8 2317.4300000000 2318.9400000000 1.5100000000 448 8255 1.0000000000 1 1 2318.1700000000 69.1250000000 8 50 69.1250000000 False False 111 53 61 64 64 54 63 83 4710 2323.3300000000 103 4710 37 25 2320.2400000000 2324.6200000000 4.3800000000 450 8254 1.0000000000 1 1 2323.3300000000 182.8800000000 25 100 182.8800000000 False False 72 50 520 100 132 76 229 618 215 260 96 119 71 188 65 72 143 75 126 314 610 123 129 68 101 4711 2328.9300000000 103 4711 45 27 2326.5500000000 2332.2800000000 5.7300000000 451 8253 1.0000000000 1 1 2328.9300000000 162.8518518518 27 100 162.8518518518 False False 67 437 73 155 130 236 73 378 160 169 97 94 159 55 82 71 118 123 95 60 282 166 501 87 190 68 271 4712 2335.2400000000 103 4712 64 53 2333.9500000000 2337.3600000000 3.4100000000 454 8258 1.0000000000 1 1 2335.2400000000 149.3773584905 53 100 149.3773584905 False False 93 56 97 74 139 104 155 758 77 123 104 107 88 113 134 94 516 93 102 365 61 88 146 76 137 101 65 168 102 110 122 90 106 129 173 74 101 78 99 95 157 128 87 81 55 70 529 852 63 72 99 63 148 4713 2341.9300000000 103 4713 5 5 2341.7600000000 2342.0900000000 0.3300000000 457 4621 0.8333333333 1 48 2341.8200000000 4053.0658160280 5 100 5408.4000000000 False False 6671 5325 3138 4047 7861 4714 2348.4200000000 103 4714 33 28 2347.0800000000 2349.5900000000 2.5100000000 460 8257 1.0000000000 1 1 2348.4200000000 126.8928571428 28 80 126.8928571428 False False 72 80 107 441 150 85 85 104 87 76 109 140 105 89 172 110 84 111 82 99 73 106 276 80 233 155 74 168 4715 2352.1500000000 103 4715 89 84 2350.6300000000 2353.9900000000 3.3600000000 462 5634 5.0000000000 1 1 2352.1500000000 579.3690476190 84 100 579.3690476190 False False 360 326 122 358 125 168 204 380 222 4002 519 759 711 368 104 324 568 1254 913 435 131 411 299 593 2892 1193 217 90 1692 186 681 136 433 360 394 285 267 1193 408 523 174 529 947 439 201 437 163 301 1167 1323 1161 315 212 72 349 450 611 178 66 107 390 323 183 708 219 362 290 213 346 298 2155 419 293 4388 187 95 326 788 243 483 118 1744 172 116 4716 2359.5800000000 103 4716 83 83 2359.1400000000 2360.1200000000 0.9800000000 463 4760 0.8135593220 1 59 2359.5600000000 3820.1066179345 83 100 6085.4578313253 False False 8728 2747 2557 9229 2596 7545 5068 8848 6788 4227 8140 12363 3979 5011 7551 9784 8842 12132 9143 8565 1920 12518 7130 7627 5597 5597 3712 4420 3016 5938 3094 9216 4167 4833 6889 2806 10790 3996 5061 1680 7219 9701 3769 2218 6042 3338 4746 7889 10735 17857 5460 5537 4652 6371 7348 7838 5091 3227 3139 4144 6119 3470 9203 3210 4656 3802 6294 3765 3013 2790 6247 6303 4758 7060 4218 4660 9854 4216 3082 977 16285 4544 6396 4717 2369.3500000000 103 4717 5 5 2369.0000000000 2369.4300000000 0.4300000000 466 4738 0.7195121951 12 82 2369.3500000000 886.6611370270 5 100 1403.4000000000 False False 1830 1277 936 478 2496 4718 2372.0600000000 103 4718 13 11 2371.0100000000 2372.9400000000 1.9300000000 467 8014 2.0000000000 1 1 2372.0600000000 112.7272727272 11 67 112.7272727272 False False 121 56 64 88 253 260 61 59 79 89 110 4719 2375.5500000000 103 4719 11 10 2374.1700000000 2376.4500000000 2.2800000000 469 8259 1.0000000000 1 1 2375.5500000000 302.6000000000 10 100 302.6000000000 False False 52 817 154 295 266 50 81 72 419 820 4720 2380.8700000000 103 4720 11 7 2379.7700000000 2381.7400000000 1.9700000000 470 8262 1.0000000000 1 1 2380.8700000000 93.7142857142 7 33 93.7142857142 False False 81 87 81 96 122 104 85 4721 2387.9800000000 103 4721 92 81 2387.0600000000 2389.4000000000 2.3400000000 473 8263 1.0000000000 1 1 2387.9800000000 211.3580246913 81 100 211.3580246913 False False 208 59 141 180 134 373 254 296 268 231 334 75 282 170 201 274 128 316 238 189 280 225 202 380 217 86 173 190 206 389 107 153 102 65 391 214 135 104 238 518 448 300 294 118 196 465 84 163 132 166 70 180 251 244 109 162 209 136 271 162 333 117 265 84 470 216 173 211 256 127 90 367 257 279 67 127 306 120 159 127 83 4722 2390.7300000000 103 4722 5 5 2390.4600000000 2391.3000000000 0.8400000000 474 8260 1.0000000000 1 2 2390.7600000000 154.5274286735 5 100 636.8000000000 False False 912 437 342 645 848 4723 2395.1500000000 103 4723 19 16 2393.9400000000 2395.7400000000 1.8000000000 476 8261 1.0000000000 1 1 2395.1500000000 81.9375000000 16 100 81.9375000000 False False 83 67 51 115 77 58 57 74 69 79 56 87 136 124 79 99 4724 2399.7000000000 103 4724 6 5 2399.1100000000 2400.5700000000 1.4600000000 479 8264 1.0000000000 1 1 2399.7000000000 137.8000000000 5 100 137.8000000000 False False 211 107 120 92 159 4725 2406.2600000000 103 4725 11 10 2405.6100000000 2407.0400000000 1.4300000000 481 4572 2.0000000000 1 3 2406.2600000000 1619.2258884939 10 100 2080.8000000000 False False 4964 67 3708 2451 59 73 84 62 3317 6023 4726 2408.7600000000 103 4726 5 5 2408.5700000000 2408.9800000000 0.4100000000 481 4589 32.0000000000 1 1 2408.7600000000 4778.8000000000 5 100 4778.8000000000 False False 5784 4962 3298 3135 6715 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 4727 2411.7200000000 103 4727 84 82 2411.0600000000 2412.9900000000 1.9300000000 481 6199 0.4444444444 2 9 2411.6800000000 1596.9648888741 82 100 683.5000000000 False False 435 268 242 1122 358 443 310 975 496 1067 1542 819 712 542 160 683 1335 1450 671 901 440 884 795 1039 1803 615 77 263 279 864 159 799 768 325 608 320 1487 448 907 334 892 2057 1305 514 754 447 1010 1788 1268 1568 493 527 109 876 921 1342 124 254 267 398 314 373 753 477 327 336 426 247 394 304 566 216 612 110 881 1047 377 966 248 1546 596 272 4728 2414.6800000000 103 4728 5 5 2414.4000000000 2414.9500000000 0.5500000000 481 4590 18.0000000000 1 1 2414.6800000000 824.0000000000 5 100 824.0000000000 False False 1230 528 455 456 1451 4729 2431.4000000000 103 4729 9 5 2430.7300000000 2432.3000000000 1.5700000000 487 8267 1.0000000000 1 1 2431.4000000000 156.8000000000 5 100 156.8000000000 False False 181 170 101 93 239 4730 2433.8400000000 103 4730 5 5 2433.5900000000 2434.1200000000 0.5300000000 488 8265 1.0000000000 1 1 2433.8400000000 124.4000000000 5 100 124.4000000000 False False 79 140 83 95 225 4731 2436.4900000000 103 4731 18 14 2435.1800000000 2437.6000000000 2.4200000000 489 8266 1.0000000000 1 1 2436.4900000000 127.0000000000 14 100 127.0000000000 False False 76 56 436 165 107 58 62 72 75 62 83 191 262 73 4732 2439.1300000000 103 4732 6 5 2438.4200000000 2440.3200000000 1.9000000000 490 8270 1.0000000000 1 1 2439.1300000000 277.0000000000 5 100 277.0000000000 False False 559 274 185 108 259 4733 2442.9700000000 103 4733 91 70 2441.3400000000 2446.6900000000 5.3500000000 491 4605 1.0000000000 2 3 2445.7600000000 371.5437876299 70 100 194.0285714285 False False 97 122 160 128 177 393 187 348 727 163 153 86 175 126 196 254 116 144 267 165 222 681 168 121 172 344 99 171 152 138 90 97 115 361 130 212 224 155 147 243 139 158 180 218 212 280 112 100 158 170 143 130 75 274 160 143 302 101 84 148 169 132 681 98 143 169 97 85 249 246 4734 2450.3500000000 103 4734 16 12 2449.6500000000 2451.3600000000 1.7100000000 491 8268 1.0000000000 1 1 2450.3500000000 180.2500000000 12 80 180.2500000000 False False 154 83 86 80 243 54 61 80 132 198 831 161 4735 2452.8600000000 103 4735 8 6 2452.3000000000 2453.6300000000 1.3300000000 491 8269 1.0000000000 1 1 2452.8600000000 353.3333333333 6 80 353.3333333333 False False 352 72 555 193 132 816 4736 2458.2500000000 103 4736 41 37 2457.3700000000 2459.2000000000 1.8300000000 492 5572 0.5333333333 14 30 2458.3400000000 1841.3504933472 37 100 708.2162162162 False False 109 57 78 5337 159 158 77 74 205 278 66 4831 141 3200 57 108 116 130 148 137 81 75 57 143 64 169 107 131 60 61 2342 6906 188 59 78 120 97 4737 2461.1500000000 103 4737 5 5 2460.2800000000 2461.5300000000 1.2500000000 493 8281 1.0000000000 1 1 2461.1500000000 75.6000000000 5 50 75.6000000000 False False 92 80 55 75 76 4738 2471.3800000000 103 4738 7 5 2471.2200000000 2472.5300000000 1.3100000000 497 6334 0.4000000000 2 5 2471.5300000000 126.6365443962 5 100 299.8000000000 False False 469 195 184 125 526 4739 2481.1700000000 103 4739 86 82 2480.3500000000 2482.1300000000 1.7800000000 501 8282 1.0000000000 2 2 2481.2000000000 100.0000000000 82 100 520.2560975609 False False 391 336 308 679 459 646 294 889 604 735 898 733 395 553 100 360 777 1197 537 580 262 842 742 753 1199 345 90 301 247 647 75 484 557 253 516 267 1103 304 671 153 645 1460 935 258 660 454 691 1120 1061 1181 391 476 82 544 551 647 86 224 196 290 251 464 619 466 399 196 312 186 208 305 452 190 458 95 531 887 307 700 371 1263 692 75 4740 2486.2900000000 103 4740 5 5 2485.9700000000 2486.6500000000 0.6800000000 503 8278 1.0000000000 1 1 2486.2900000000 63.8000000000 5 50 63.8000000000 False False 56 68 63 74 58 4741 2493.8300000000 103 4741 9 8 2493.7200000000 2494.2900000000 0.5700000000 505 8279 1.0000000000 1 1 2493.8300000000 665.8750000000 8 80 665.8750000000 False False 116 129 527 541 168 2232 105 1509 4742 2496.9700000000 103 4742 41 35 2495.6800000000 2498.3800000000 2.7000000000 506 7111 1.5000000000 1 2 2496.9200000000 768.0723151895 35 100 253.5714285714 False False 63 294 503 997 126 539 84 391 142 66 81 52 81 75 285 92 66 66 68 78 697 86 126 166 57 72 137 1135 73 883 359 67 94 123 651 4743 2514.4000000000 103 4743 20 18 2513.4000000000 2515.5000000000 2.1000000000 510 8280 1.0000000000 1 1 2514.4000000000 99.3888888888 18 67 99.3888888888 False False 149 170 58 90 60 58 119 135 91 86 50 101 75 153 67 172 92 63 4744 2524.5000000000 103 4744 21 20 2522.8800000000 2525.8400000000 2.9600000000 512 8274 1.0000000000 1 1 2524.5000000000 83.5000000000 20 83 83.5000000000 False False 71 74 64 121 94 67 63 170 70 65 64 136 102 65 61 109 50 60 98 66 4745 2527.9600000000 103 4745 6 5 2527.2200000000 2528.6900000000 1.4700000000 513 8275 1.0000000000 1 1 2527.9600000000 68.8000000000 5 83 68.8000000000 False False 56 64 81 54 89 4746 2531.0700000000 103 4746 5 5 2530.8100000000 2531.5200000000 0.7100000000 514 8276 1.0000000000 1 1 2531.0700000000 170.6000000000 5 80 170.6000000000 False False 73 75 137 118 450 4747 2539.6800000000 103 4747 61 39 2537.1700000000 2541.6500000000 4.4800000000 515 8277 1.0000000000 1 1 2539.6800000000 186.7179487179 39 100 186.7179487179 False False 88 62 62 156 406 67 78 78 85 141 76 89 112 382 303 992 62 122 84 142 62 139 129 164 164 136 145 165 99 62 126 83 112 65 1558 139 107 136 104 4748 2550.8400000000 103 4748 31 28 2549.9400000000 2551.5500000000 1.6100000000 517 6957 0.1875000000 3 16 2550.7700000000 392.2560495851 28 100 260.2500000000 False False 207 328 322 341 269 478 210 61 288 216 418 244 191 445 165 274 189 80 61 286 75 208 278 594 404 153 211 291 4749 2554.1000000000 103 4749 6 5 2553.6900000000 2554.2200000000 0.5300000000 518 8271 0.7000000000 1 10 2553.9000000000 1595.5235711995 5 100 2640.4000000000 False False 1945 1356 3567 218 6116 4750 2560.9700000000 103 4750 35 33 2560.3600000000 2561.7300000000 1.3700000000 520 8272 1.0000000000 1 1 2560.9700000000 161.4242424242 33 100 161.4242424242 False False 61 146 106 134 287 123 298 109 114 137 248 80 77 68 101 209 123 75 298 194 132 99 203 253 448 71 124 139 62 264 120 360 64 4751 2564.9600000000 103 4751 26 25 2564.1200000000 2565.9300000000 1.8100000000 522 8273 1.0000000000 1 2 2564.9000000000 110.9012687711 25 83 144.2000000000 False False 99 133 73 195 211 93 68 87 199 102 92 104 75 193 100 78 104 93 59 282 81 114 69 779 122 4752 2571.7300000000 103 4752 105 78 2569.0900000000 2573.2700000000 4.1800000000 524 6185 2.0000000000 1 1 2571.7300000000 214.0000000000 78 100 214.0000000000 False False 110 175 241 247 396 512 623 460 396 240 153 158 208 65 52 90 144 163 70 108 564 408 240 290 73 213 308 153 125 164 65 182 144 235 113 108 55 129 188 108 82 388 245 200 321 179 121 148 250 123 95 143 58 101 88 139 960 276 180 92 352 123 575 135 62 216 402 220 177 483 236 82 167 102 68 211 324 92 4753 2577.6400000000 103 4753 18 17 2576.8100000000 2579.9000000000 3.0900000000 525 7613 0.3750000000 1 8 2577.6400000000 483.8993588051 17 100 259.5294117647 False False 648 188 467 52 351 72 56 62 352 266 388 217 107 267 592 64 263 4754 2587.1400000000 103 4754 75 58 2585.2900000000 2589.4300000000 4.1400000000 527 6597 2.0000000000 1 1 2587.1400000000 116.0862068965 58 100 116.0862068965 False False 84 79 106 118 159 81 81 157 60 270 80 131 233 55 335 106 65 137 136 202 91 86 70 90 100 113 63 76 141 122 121 87 62 147 98 120 162 67 234 205 120 192 151 72 61 61 64 65 75 75 85 214 108 88 100 88 76 108 4755 2605.1400000000 103 4755 96 94 2603.3800000000 2606.8900000000 3.5100000000 530 6163 0.8571428571 2 7 2605.1700000000 220.5111212064 94 100 743.4042553191 False False 1160 670 252 463 297 1806 1320 913 939 1618 427 1578 332 1032 896 963 954 659 1079 1552 579 797 1464 513 734 897 639 581 412 395 1442 391 323 501 208 990 492 462 682 329 1767 1647 305 872 731 1758 373 351 634 634 260 122 394 1323 489 1653 784 273 965 223 811 509 573 777 293 745 634 136 549 830 1017 938 294 664 314 291 913 674 156 523 615 458 657 1268 1712 1310 764 567 275 397 198 1680 485 554 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 4756 2621.2200000000 103 4756 91 91 2619.3100000000 2622.8600000000 3.5500000000 531 5012 0.6558441558 1 154 2621.2200000000 106913.1188893170 91 100 280673.2307692310 False False 272875 243155 138984 349732 276017 404822 444138 416593 348841 45677 446213 322093 376942 299483 392088 160495 184220 413062 459146 375738 302171 145899 460948 431262 457838 109 31432 420949 160753 295076 220573 23297 122953 479166 72719 291902 476436 167756 392751 152728 362697 278976 455872 89403 463447 375279 461216 167232 387261 344167 356306 400177 472536 468188 266298 341592 99056 68 449777 260564 347417 120822 118704 130669 204783 94 401917 462955 398325 392568 305617 159134 225218 166395 125609 42848 210097 30852 319411 455589 64907 335206 296499 245988 418880 153984 406579 77313 452117 401576 92047 4757 2640.3700000000 103 4757 161 72 2627.3700000000 2644.7000000000 17.3300000000 538 8289 1.0000000000 1 1 2640.3700000000 138.2638888888 72 100 138.2638888888 False False 126 142 68 70 78 97 132 167 210 79 119 101 112 101 86 139 96 219 64 231 142 256 107 227 191 59 65 114 113 120 100 138 113 301 89 166 145 214 224 129 117 66 296 72 144 150 177 116 123 61 69 149 118 87 93 104 135 133 65 114 308 168 91 150 179 464 143 78 123 152 108 152 4758 2648.7500000000 103 4758 15 14 2646.4900000000 2650.1900000000 3.7000000000 541 8291 1.0000000000 1 1 2648.7500000000 77.3571428571 14 50 77.3571428571 False False 82 67 59 61 83 92 80 62 151 68 69 53 85 71 4759 2651.7000000000 103 4759 32 29 2650.9800000000 2653.2000000000 2.2200000000 542 8290 1.0000000000 1 1 2651.7000000000 259.6896551724 29 100 259.6896551724 False False 148 302 63 107 247 467 139 340 309 298 118 240 236 347 143 771 226 352 290 106 271 140 237 320 358 494 132 172 158 4760 2654.7300000000 103 4760 5 5 2654.5200000000 2654.9500000000 0.4300000000 543 8287 0.8000000000 3 5 2654.8400000000 123.3854833951 5 100 319.0000000000 False False 224 260 99 840 172 4761 2659.1000000000 103 4761 21 16 2658.2500000000 2661.3700000000 3.1200000000 544 8285 1.0000000000 1 1 2659.1000000000 88.0625000000 16 67 88.0625000000 False False 87 80 92 121 71 66 100 54 84 79 62 146 108 67 72 120 4762 2663.4700000000 103 4762 11 10 2662.2900000000 2664.5900000000 2.3000000000 545 8288 1.0000000000 1 1 2663.4700000000 91.5000000000 10 67 91.5000000000 False False 100 62 92 83 74 89 85 216 59 55 4763 2668.1700000000 103 4763 53 47 2666.8300000000 2669.3300000000 2.5000000000 546 4936 0.4166666666 1 60 2668.1800000000 3122.8592571148 47 100 779.5744680851 False False 408 75 2698 101 141 1933 173 112 1086 2210 1148 132 745 151 1153 57 584 95 2634 675 356 598 238 557 78 1000 96 143 3689 369 585 4682 830 4427 67 300 92 67 164 438 59 80 109 153 79 982 91 4764 2676.0300000000 103 4764 17 12 2674.8400000000 2677.1200000000 2.2800000000 548 8283 1.0000000000 1 1 2676.0300000000 130.4166666666 12 100 130.4166666666 False False 136 69 142 86 179 314 107 132 65 100 114 121 4765 2692.2400000000 103 4765 75 66 2690.1800000000 2694.0500000000 3.8700000000 554 6173 2.0000000000 1 1 2692.2400000000 290.1212121212 66 100 290.1212121212 False False 73 157 118 733 97 86 60 147 63 844 87 68 415 837 130 101 420 141 117 103 219 911 88 282 62 872 53 209 996 224 153 255 141 190 374 91 126 101 696 171 79 85 225 77 1366 354 992 60 66 157 67 77 175 87 58 87 73 2084 106 950 138 398 73 134 95 74 4766 2696.4000000000 103 4766 24 22 2695.7900000000 2697.2200000000 1.4300000000 555 8284 1.0000000000 1 1 2696.4000000000 143.1818181818 22 100 143.1818181818 False False 123 79 144 298 97 150 75 204 132 80 91 200 120 110 115 222 321 82 139 83 219 66 4767 2701.0000000000 103 4767 37 35 2699.1600000000 2701.9500000000 2.7900000000 556 4888 5.0000000000 1 1 2701.0000000000 506.0285714285 35 100 506.0285714285 False False 302 695 90 72 2218 481 402 501 723 302 107 323 338 649 384 70 330 722 278 420 255 178 65 466 353 518 837 788 176 68 326 3675 87 449 63 4768 2706.4000000000 103 4768 58 51 2704.8400000000 2708.7300000000 3.8900000000 557 8298 1.0000000000 1 1 2706.4000000000 136.3529411764 51 83 136.3529411764 False False 99 78 86 160 157 129 63 119 338 180 81 96 320 83 311 101 137 390 76 254 86 76 70 67 121 80 111 94 97 230 65 178 85 150 72 154 208 185 61 71 66 394 66 65 78 201 110 87 134 125 109 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 4769 2715.5800000000 103 4769 75 45 2712.3500000000 2716.9700000000 4.6200000000 561 4902 0.8550724637 17 138 2716.5000000000 12158.7939694074 45 100 1468.5111111111 False False 72 104 136 149 124 71 11753 84 110 64 104 138 63 80 90 138 8349 140 9890 59 62 117 229 182 168 129 111 67 103 129 160 145 267 134 122 70 6026 75 152 25413 63 138 125 103 75 4770 2721.9900000000 103 4770 89 88 2721.3200000000 2723.0300000000 1.7100000000 562 4832 6.3333333333 2 6 2721.9600000000 648.2037326198 88 100 2586.1704545454 False False 328 942 440 1719 808 1056 1756 1440 867 29474 1362 2052 501 626 1269 1070 1150 1949 1067 348 1236 328 1317 1516 2715 19391 2507 683 516 816 16688 130 3105 493 1115 2727 174 1010 828 4915 1073 2815 254 3230 2930 1586 315 886 965 1524 2457 680 850 1276 866 701 1474 1089 1685 839 450 234 1007 567 1464 460 1148 782 876 356 191 349 325 372 19398 354 1065 51407 374 611 694 618 191 1200 211 863 1446 641 4771 2733.5800000000 103 4771 63 63 2732.8300000000 2734.1200000000 1.2900000000 565 4813 2.0000000000 2 6 2733.5600000000 2911.9244856418 63 100 636.1746031746 False False 83 89 1379 264 137 227 253 59 431 271 1805 1363 337 444 1485 3800 227 546 294 232 353 221 531 323 174 273 629 249 155 66 485 337 315 647 320 185 500 1196 460 3463 3557 68 123 1134 479 1740 169 423 163 211 51 60 325 88 179 156 197 431 2084 174 217 2909 533 4772 2739.1900000000 103 4772 74 66 2738.1300000000 2740.5200000000 2.3900000000 566 8297 0.6666666666 2 3 2739.1900000000 108.8266310373 66 100 133.5303030303 False False 144 148 117 207 107 180 221 105 76 185 76 73 92 89 241 161 112 159 158 124 237 110 102 142 119 157 121 89 111 137 203 116 133 65 107 103 92 102 145 55 225 109 111 107 161 155 51 60 79 129 64 110 288 136 140 174 110 156 224 319 63 203 90 76 162 90 4773 2742.9300000000 103 4773 13 12 2742.2900000000 2743.7300000000 1.4400000000 567 4866 0.7727272727 5 44 2742.4400000000 3680.1011477372 12 100 1855.7500000000 False False 4037 2748 53 3574 71 66 72 75 88 2152 94 9239 4774 2751.5500000000 103 4774 37 37 2750.8900000000 2752.4500000000 1.5600000000 568 7144 0.2727272727 2 11 2751.5100000000 506.8573098973 37 100 191.0000000000 False False 157 271 132 99 202 99 398 197 201 87 143 189 138 99 68 108 236 162 139 199 145 104 302 157 132 161 230 100 125 150 548 375 65 122 83 193 751 4775 2757.7700000000 103 4775 79 62 2755.3900000000 2758.9300000000 3.5400000000 570 8296 1.0000000000 1 1 2757.7700000000 149.2580645161 62 100 149.2580645161 False False 210 100 78 272 293 163 67 116 144 162 100 56 116 180 260 71 104 184 213 87 173 87 146 79 78 58 98 50 150 99 124 305 172 73 108 116 93 226 200 295 104 66 54 115 272 92 301 84 122 270 82 72 416 106 266 177 73 161 109 116 322 168 4776 2769.4800000000 103 4776 98 63 2763.5600000000 2770.8900000000 7.3300000000 572 8294 1.0000000000 1 1 2769.4800000000 125.4920634920 63 100 125.4920634920 False False 125 78 120 55 266 211 65 142 136 161 84 114 68 110 147 246 93 54 138 154 174 71 141 62 112 76 116 107 89 109 176 156 149 94 126 136 90 112 216 296 61 75 127 65 164 94 65 212 174 88 152 55 74 66 188 87 83 166 67 172 64 239 193 4777 2779.7600000000 103 4777 18 16 2778.1900000000 2781.3200000000 3.1300000000 575 8295 0.6666666666 2 3 2779.6000000000 109.4197778483 16 67 83.0625000000 False False 63 57 62 71 95 64 87 95 106 79 63 61 92 67 93 174 4778 2790.0200000000 103 4778 86 86 2787.3800000000 2792.5000000000 5.1200000000 576 5252 0.8750000000 2 8 2790.0800000000 339.2848630526 86 100 1293.6162790697 False False 2023 920 358 610 3217 1935 1648 1544 3749 2835 610 1577 1514 1659 1392 798 1638 2658 865 1480 2466 959 1008 1530 957 1069 2453 660 537 574 404 1858 638 1080 582 3371 2904 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InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 4782 2806.9200000000 103 4782 10 10 2806.2400000000 2807.3800000000 1.1400000000 579 5267 0.7272727272 2 55 2807.0300000000 1456.0929535309 10 100 4450.6000000000 False False 11841 97 145 6033 5058 176 186 5785 15055 130 4783 2811.1000000000 103 4783 63 55 2808.4100000000 2813.9800000000 5.5700000000 579 5293 7.0000000000 1 1 2811.1000000000 291.1090909090 55 100 291.1090909090 False False 363 579 73 59 143 134 151 176 656 93 60 253 458 150 588 160 109 532 137 199 85 445 454 489 77 349 1259 378 730 375 357 136 83 175 709 218 84 353 93 553 729 809 246 111 63 365 69 71 87 88 65 417 115 158 143 4784 2820.7200000000 103 4784 57 44 2818.2600000000 2824.7700000000 6.5100000000 581 6621 1.5000000000 1 2 2820.6300000000 101.8291125319 44 100 175.3636363636 False False 112 125 143 331 58 275 317 95 133 344 68 331 70 161 343 65 309 171 79 93 88 133 70 155 183 123 114 73 161 110 108 79 138 206 202 1094 71 436 86 136 74 97 79 77 4785 2828.5800000000 103 4785 12 11 2827.9200000000 2830.0300000000 2.1100000000 583 8310 1.0000000000 1 1 2828.5800000000 78.0000000000 11 67 78.0000000000 False False 59 148 69 68 64 82 73 69 58 79 89 4786 2832.9800000000 103 4786 5 5 2832.8900000000 2833.3600000000 0.4700000000 585 5158 0.8395061728 2 162 2833.0900000000 18717.7681159072 5 100 28810.6000000000 False False 28834 14558 21998 14901 63762 4787 2852.3100000000 103 4787 15 15 2851.6300000000 2853.6500000000 2.0200000000 589 6149 0.3333333333 2 12 2852.3000000000 360.1404405221 15 100 206.0666666666 False False 184 248 229 123 179 163 424 272 212 206 202 138 167 141 203 4788 2856.9200000000 103 4788 10 9 2855.8800000000 2857.8400000000 1.9600000000 590 8309 1.0000000000 1 1 2856.9200000000 82.1111111111 9 50 82.1111111111 False False 55 75 57 89 135 100 94 62 72 4789 2862.7000000000 103 4789 13 9 2861.1100000000 2864.1200000000 3.0100000000 592 8308 1.0000000000 1 1 2862.7000000000 86.3333333333 9 67 86.3333333333 False False 85 148 111 72 63 78 86 52 82 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 4790 2866.3300000000 103 4790 27 23 2864.9300000000 2867.8300000000 2.9000000000 593 5203 0.7200000000 5 75 2866.2700000000 2540.7369080896 23 100 1559.3478260869 False False 90 72 6701 122 93 66 3666 5116 61 67 80 74 88 79 86 80 71 70 98 80 58 3503 15444 4791 2877.7000000000 103 4791 14 9 2875.5000000000 2879.3600000000 3.8600000000 595 8307 1.0000000000 1 1 2877.7000000000 75.5555555555 9 50 75.5555555555 False False 75 79 101 83 63 80 75 66 58 4792 2887.9600000000 103 4792 56 49 2886.0400000000 2889.4400000000 3.4000000000 597 8306 0.6666666666 1 3 2887.9200000000 103.9604457480 49 100 196.6734693877 False False 364 166 69 110 95 87 489 186 134 172 414 593 165 252 204 133 111 150 81 85 287 80 218 70 118 208 96 105 150 277 164 485 519 81 277 225 395 85 95 96 68 78 63 85 230 312 72 487 151 4793 2895.8200000000 103 4793 7 5 2895.2500000000 2896.4600000000 1.2100000000 599 8305 1.0000000000 1 1 2895.8200000000 118.8000000000 5 60 118.8000000000 False False 135 76 61 97 225 4794 2905.1600000000 103 4794 22 18 2904.1400000000 2907.0700000000 2.9300000000 601 8304 1.0000000000 1 1 2905.1600000000 85.3888888888 18 100 85.3888888888 False False 76 104 109 74 90 66 96 60 79 134 89 76 64 63 56 108 67 126 4795 2914.2100000000 103 4795 50 45 2912.8000000000 2916.3500000000 3.5500000000 602 8303 1.0000000000 1 1 2914.2100000000 160.0444444444 45 100 160.0444444444 False False 139 151 157 115 86 67 57 96 191 146 103 126 130 94 170 192 160 117 107 359 264 99 86 574 352 121 296 187 263 63 138 279 170 124 84 226 96 154 67 79 200 97 107 214 99 4796 2927.1700000000 103 4796 13 9 2926.6600000000 2928.5300000000 1.8700000000 603 8302 1.0000000000 1 1 2927.1700000000 83.7777777777 9 50 83.7777777777 False False 91 83 84 89 51 56 76 67 157 4797 2935.9300000000 103 4797 8 8 2935.3600000000 2937.0700000000 1.7100000000 604 8301 1.0000000000 1 1 2935.9300000000 90.3750000000 8 50 90.3750000000 False False 91 124 88 81 72 65 109 93 4798 2945.4900000000 103 4798 52 40 2943.1800000000 2948.1500000000 4.9700000000 606 8300 1.0000000000 1 1 2945.4900000000 135.3000000000 40 100 135.3000000000 False False 76 75 97 145 140 264 203 124 127 259 112 114 298 68 103 144 265 84 65 102 114 89 51 155 196 98 164 123 137 112 73 115 157 168 163 225 111 97 110 89 4799 2963.5800000000 103 4799 82 77 2961.4600000000 2964.8000000000 3.3400000000 612 8299 1.0000000000 1 1 2963.5800000000 281.8051948051 77 100 281.8051948051 False False 256 238 272 214 194 792 191 142 674 146 528 397 144 500 147 316 423 762 464 421 255 162 219 273 216 351 129 238 89 413 227 175 91 227 423 269 257 54 294 176 165 151 313 241 256 649 708 235 104 85 265 400 415 99 236 119 187 58 376 499 176 426 176 141 109 120 318 133 275 65 234 560 244 122 935 235 110 4800 2975.3600000000 103 4800 5 5 2974.6200000000 2975.8000000000 1.1800000000 614 8319 1.0000000000 1 1 2975.3600000000 62.0000000000 5 40 62.0000000000 False False 63 61 73 63 50 4801 2981.4000000000 103 4801 12 10 2980.2500000000 2982.9300000000 2.6800000000 615 8320 1.0000000000 1 1 2981.4000000000 79.3000000000 10 67 79.3000000000 False False 65 95 85 82 54 75 85 113 66 73 4802 3066.6900000000 103 4802 7 7 3066.0200000000 3067.4900000000 1.4700000000 633 8321 1.0000000000 1 1 3066.6900000000 96.8571428571 7 80 96.8571428571 False False 169 55 60 78 51 58 207 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 4803 3085.9900000000 103 4803 81 80 3084.4800000000 3088.7000000000 4.2200000000 638 5234 0.7500000000 2 12 3085.8400000000 688.7727837852 80 100 1090.9000000000 False False 1892 571 528 993 208 1980 2958 1035 1133 184 2246 1388 431 1215 2460 1662 1106 1922 1989 2762 382 1345 1064 448 911 616 592 825 349 370 1124 2413 577 392 497 547 1330 730 580 185 465 1320 649 438 907 1396 902 1661 2323 893 426 1611 1181 2890 1539 1776 150 293 454 1570 806 2933 563 889 578 504 281 670 1585 791 1126 1131 1688 881 647 173 112 2332 1307 1491 4804 3095.9400000000 103 4804 5 5 3095.3700000000 3096.1400000000 0.7700000000 641 5118 0.6363636363 13 55 3095.7300000000 634.2656645731 5 100 729.8000000000 False False 947 314 560 350 1478 4805 3147.4500000000 103 4805 9 7 3146.9800000000 3148.7800000000 1.8000000000 653 8322 1.0000000000 1 1 3147.4500000000 81.5714285714 7 67 81.5714285714 False False 72 73 61 114 79 106 66 4806 3271.4000000000 103 4806 8 7 3270.6700000000 3273.0800000000 2.4100000000 674 8324 2.0000000000 1 1 3271.4000000000 89.7142857142 7 50 89.7142857142 False False 197 76 84 108 56 52 55 4807 3347.6600000000 103 4807 97 87 3344.2500000000 3352.7800000000 8.5300000000 697 5132 0.2878787878 5 66 3346.2800000000 9821.9865434764 87 100 1649.1494252873 False False 664 441 360 2438 230 2265 687 562 1047 12239 446 4028 3090 583 571 315 1590 2156 5742 803 2570 215 860 591 706 2896 1754 452 149 410 6700 267 419 166 2153 1022 263 264 442 1652 340 766 88 721 2532 1148 138 200 978 3201 1232 6073 6833 564 182 109 2337 3373 3676 177 189 418 263 293 886 1604 329 354 519 570 128 102 193 4448 932 222 22136 419 277 1558 2242 489 312 103 4715 749 150 4808 3544.7300000000 103 4808 6 5 3543.6600000000 3545.5000000000 1.8400000000 752 8311 1.0000000000 1 1 3544.7300000000 94.8000000000 5 40 94.8000000000 False False 152 75 135 54 58 4809 3600.2900000000 103 4809 14 13 3599.4200000000 3602.1200000000 2.7000000000 769 8312 1.0000000000 1 1 3600.2900000000 71.0000000000 13 33 71.0000000000 False False 68 101 67 66 84 62 76 55 61 78 57 82 66 4810 3626.1300000000 103 4810 5 5 3625.0800000000 3626.7500000000 1.6700000000 777 8313 1.0000000000 1 1 3626.1300000000 54.4000000000 5 40 54.4000000000 False False 52 58 53 56 53 4811 3666.4100000000 103 4811 9 9 3664.7800000000 3668.4400000000 3.6600000000 787 8314 1.0000000000 1 1 3666.4100000000 64.0000000000 9 33 64.0000000000 False False 65 63 72 65 64 56 76 52 63 4812 3681.9800000000 103 4812 5 5 3681.4200000000 3683.0300000000 1.6100000000 790 8315 1.0000000000 1 1 3681.9800000000 65.4000000000 5 33 65.4000000000 False False 67 74 60 69 57 4813 3704.1400000000 103 4813 8 8 3703.5400000000 3705.2800000000 1.7400000000 794 8316 1.0000000000 1 1 3704.1400000000 64.1250000000 8 33 64.1250000000 False False 62 65 60 58 81 62 51 74 4814 3711.8200000000 103 4814 6 6 3710.1500000000 3713.3600000000 3.2100000000 795 8317 1.0000000000 1 1 3711.8200000000 67.0000000000 6 33 67.0000000000 False False 87 64 50 72 63 66 4815 3742.6800000000 103 4815 10 9 3740.8300000000 3744.3400000000 3.5100000000 806 8318 1.0000000000 1 1 3742.6800000000 64.4444444444 9 33 64.4444444444 False False 55 51 64 76 63 62 73 74 62 4816 3746.3800000000 103 4816 8 8 3745.7900000000 3747.1500000000 1.3600000000 807 8334 1.0000000000 1 1 3746.3800000000 62.7500000000 8 33 62.7500000000 False False 62 71 53 63 82 52 58 61 4817 3756.0500000000 103 4817 6 6 3755.3400000000 3756.3500000000 1.0100000000 812 8333 1.0000000000 1 1 3756.0500000000 61.6666666666 6 33 61.6666666666 False False 54 65 71 61 59 60 4818 3765.9200000000 103 4818 7 7 3764.6800000000 3766.7600000000 2.0800000000 816 8336 1.0000000000 1 1 3765.9200000000 62.2857142857 7 33 62.2857142857 False False 56 61 54 72 67 57 69 4819 3772.5700000000 103 4819 5 5 3772.2900000000 3772.9500000000 0.6600000000 819 8335 1.0000000000 1 1 3772.5700000000 71.8000000000 5 40 71.8000000000 False False 56 76 69 82 76 4820 3778.1200000000 103 4820 9 9 3776.6500000000 3779.5500000000 2.9000000000 821 8338 1.0000000000 1 1 3778.1200000000 58.4444444444 9 50 58.4444444444 False False 66 50 54 66 61 54 54 66 55 4821 3798.3600000000 103 4821 10 10 3797.1200000000 3799.1600000000 2.0400000000 826 8337 1.0000000000 1 1 3798.3600000000 65.8000000000 10 33 65.8000000000 False False 76 64 72 57 58 72 69 64 73 53 4822 3802.0900000000 103 4822 7 7 3801.2900000000 3802.7700000000 1.4800000000 827 8340 1.0000000000 1 1 3802.0900000000 62.8571428571 7 17 62.8571428571 False False 58 50 58 66 68 53 87 4823 3805.5700000000 103 4823 6 6 3804.9000000000 3806.5900000000 1.6900000000 830 8339 1.0000000000 1 1 3805.5700000000 68.5000000000 6 33 68.5000000000 False False 76 56 76 81 65 57 4824 3819.5900000000 103 4824 5 5 3818.9200000000 3820.5100000000 1.5900000000 835 8326 1.0000000000 1 1 3819.5900000000 70.2000000000 5 33 70.2000000000 False False 57 86 58 65 85 4825 3823.7100000000 103 4825 9 9 3822.4600000000 3824.2900000000 1.8300000000 836 8325 1.0000000000 1 1 3823.7100000000 66.8888888888 9 33 66.8888888888 False False 76 64 77 51 69 76 73 65 51 4826 3832.0200000000 103 4826 8 8 3830.6300000000 3832.4900000000 1.8600000000 837 8328 1.0000000000 1 1 3832.0200000000 61.3750000000 8 33 61.3750000000 False False 60 61 67 65 61 67 53 57 4827 3839.0600000000 103 4827 5 5 3838.0400000000 3839.5600000000 1.5200000000 838 8327 1.0000000000 1 1 3839.0600000000 65.4000000000 5 33 65.4000000000 False False 67 64 57 61 78 4828 3848.6800000000 103 4828 8 7 3847.5700000000 3849.2400000000 1.6700000000 841 8330 1.0000000000 1 1 3848.6800000000 62.0000000000 7 33 62.0000000000 False False 57 65 66 58 66 59 63 4829 3874.6700000000 103 4829 5 5 3874.3300000000 3875.1900000000 0.8600000000 852 8329 1.0000000000 1 1 3874.6700000000 65.6000000000 5 20 65.6000000000 False False 65 63 79 71 50 4830 3883.3900000000 103 4830 10 10 3881.7600000000 3884.3200000000 2.5600000000 856 8332 1.0000000000 1 1 3883.3900000000 64.8000000000 10 50 64.8000000000 False False 60 50 59 75 60 54 68 83 58 81 4831 3887.1900000000 103 4831 5 5 3886.6300000000 3887.2900000000 0.6600000000 858 8331 1.0000000000 1 1 3887.1900000000 54.0000000000 5 17 54.0000000000 False False 52 52 51 64 51 4832 3894.7600000000 103 4832 28 22 3890.4400000000 3898.5100000000 8.0700000000 860 8351 1.0000000000 1 1 3894.7600000000 60.5000000000 22 50 60.5000000000 False False 50 54 65 72 61 59 64 62 53 73 50 50 63 56 58 55 70 66 62 51 75 62 4833 3899.9500000000 103 4833 5 5 3899.3900000000 3900.8100000000 1.4200000000 864 8352 1.0000000000 1 1 3899.9500000000 67.6000000000 5 33 67.6000000000 False False 72 63 64 51 88 4834 3907.1900000000 103 4834 10 9 3905.4100000000 3908.2200000000 2.8100000000 866 8349 1.0000000000 1 1 3907.1900000000 64.1111111111 9 33 64.1111111111 False False 57 64 66 60 66 62 72 72 58 4835 3920.0300000000 103 4835 5 5 3919.1900000000 3920.3000000000 1.1100000000 868 8350 1.0000000000 1 1 3920.0300000000 59.8000000000 5 20 59.8000000000 False False 53 50 55 67 74 4836 3922.3400000000 103 4836 11 11 3921.1100000000 3923.1000000000 1.9900000000 869 8355 1.0000000000 1 1 3922.3400000000 60.8181818181 11 33 60.8181818181 False False 67 60 64 54 51 50 73 68 52 71 59 4837 3938.6600000000 103 4837 8 8 3937.0200000000 3940.2600000000 3.2400000000 872 8356 1.0000000000 1 1 3938.6600000000 64.5000000000 8 50 64.5000000000 False False 58 64 71 65 61 53 81 63 4838 3942.5900000000 103 4838 8 8 3941.3900000000 3943.1600000000 1.7700000000 873 8353 1.0000000000 1 1 3942.5900000000 63.5000000000 8 20 63.5000000000 False False 52 68 70 73 57 64 64 60 4839 3946.8900000000 103 4839 13 11 3945.6000000000 3949.5600000000 3.9600000000 875 8354 1.0000000000 1 1 3946.8900000000 64.0000000000 11 40 64.0000000000 False False 61 79 70 62 61 73 65 55 53 64 61 4840 3952.4000000000 103 4840 6 5 3951.5400000000 3952.7800000000 1.2400000000 877 8343 1.0000000000 1 1 3952.4000000000 67.2000000000 5 20 67.2000000000 False False 81 64 57 62 72 4841 3955.6800000000 103 4841 6 6 3954.9700000000 3956.7900000000 1.8200000000 878 8344 1.0000000000 1 1 3955.6800000000 63.6666666666 6 20 63.6666666666 False False 78 54 71 59 62 58 4842 3960.8100000000 103 4842 8 8 3960.2400000000 3961.5700000000 1.3300000000 880 8341 1.0000000000 1 1 3960.8100000000 58.6250000000 8 20 58.6250000000 False False 61 56 58 57 73 50 62 52 4843 3966.5600000000 103 4843 5 5 3966.1600000000 3967.1900000000 1.0300000000 881 8342 1.0000000000 1 1 3966.5600000000 68.0000000000 5 17 68.0000000000 False False 72 62 80 61 65 4844 3972.5200000000 103 4844 7 7 3971.3700000000 3973.5900000000 2.2200000000 883 8347 1.0000000000 1 1 3972.5200000000 66.8571428571 7 33 66.8571428571 False False 62 73 59 69 59 73 73 4845 3977.4000000000 103 4845 8 8 3976.8800000000 3978.8400000000 1.9600000000 884 8348 1.0000000000 1 1 3977.4000000000 61.0000000000 8 20 61.0000000000 False False 65 63 58 56 56 55 67 68 4846 3998.1000000000 103 4846 6 6 3997.1600000000 3998.7700000000 1.6100000000 890 8345 1.0000000000 1 1 3998.1000000000 64.0000000000 6 33 64.0000000000 False False 67 81 67 51 57 61 4847 4002.3100000000 103 4847 11 10 4000.1900000000 4003.9200000000 3.7300000000 891 8346 1.0000000000 1 1 4002.3100000000 62.8000000000 10 33 62.8000000000 False False 75 58 71 60 52 57 66 64 63 62 4848 4010.5500000000 103 4848 16 15 4007.6700000000 4013.5500000000 5.8800000000 893 8368 1.0000000000 1 1 4010.5500000000 64.5333333333 15 50 64.5333333333 False False 60 60 71 55 58 73 80 67 75 58 57 63 60 57 74 4849 4028.4900000000 103 4849 7 7 4027.9100000000 4029.8800000000 1.9700000000 896 8367 1.0000000000 1 1 4028.4900000000 60.2857142857 7 33 60.2857142857 False False 53 51 77 65 69 50 57 4850 4033.4900000000 103 4850 7 7 4033.1000000000 4034.7500000000 1.6500000000 900 8366 1.0000000000 1 1 4033.4900000000 59.7142857142 7 50 59.7142857142 False False 72 70 57 62 50 53 54 4851 4036.3200000000 103 4851 6 6 4035.9000000000 4036.9200000000 1.0200000000 901 8365 1.0000000000 1 1 4036.3200000000 68.0000000000 6 33 68.0000000000 False False 69 69 66 58 75 71 4852 4038.7400000000 103 4852 8 8 4037.7000000000 4039.3300000000 1.6300000000 902 8372 1.0000000000 1 1 4038.7400000000 64.6250000000 8 20 64.6250000000 False False 67 54 63 86 58 64 65 60 4853 4046.9100000000 103 4853 5 5 4046.7700000000 4047.4900000000 0.7200000000 905 8371 1.0000000000 1 1 4046.9100000000 67.0000000000 5 20 67.0000000000 False False 60 84 61 51 79 4854 4051.9800000000 103 4854 6 6 4050.7700000000 4053.1300000000 2.3600000000 906 8370 1.0000000000 1 1 4051.9800000000 63.1666666666 6 33 63.1666666666 False False 56 72 57 78 52 64 4855 4054.8500000000 103 4855 7 7 4054.0000000000 4055.6200000000 1.6200000000 907 8369 1.0000000000 1 1 4054.8500000000 63.0000000000 7 33 63.0000000000 False False 61 55 68 53 80 66 58 4856 4059.7500000000 103 4856 6 6 4058.5600000000 4060.1300000000 1.5700000000 908 8360 1.0000000000 1 1 4059.7500000000 66.5000000000 6 33 66.5000000000 False False 77 53 66 54 82 67 4857 4070.8100000000 103 4857 5 5 4070.8000000000 4071.4300000000 0.6300000000 911 8359 1.0000000000 1 1 4070.8100000000 62.6000000000 5 33 62.6000000000 False False 73 58 61 57 64 4858 4077.0700000000 103 4858 6 6 4075.8300000000 4078.0800000000 2.2500000000 913 8358 1.0000000000 1 1 4077.0700000000 67.0000000000 6 20 67.0000000000 False False 79 73 59 64 69 58 4859 4086.3200000000 103 4859 18 16 4083.9000000000 4088.3700000000 4.4700000000 914 8357 1.0000000000 1 1 4086.3200000000 65.1875000000 16 80 65.1875000000 False False 51 84 69 74 68 52 65 75 58 69 63 59 78 55 53 70 4860 4095.7400000000 103 4860 5 5 4095.0300000000 4096.2200000000 1.1900000000 917 8364 1.0000000000 1 1 4095.7400000000 70.0000000000 5 20 70.0000000000 False False 57 66 82 73 72 4861 4100.1300000000 103 4861 18 17 4097.4400000000 4102.8900000000 5.4500000000 918 8363 1.0000000000 1 1 4100.1300000000 66.1764705882 17 67 66.1764705882 False False 65 84 62 73 55 80 56 92 66 62 58 71 64 60 52 53 72 4862 4110.4300000000 103 4862 8 8 4108.6900000000 4111.7400000000 3.0500000000 923 8362 1.0000000000 1 1 4110.4300000000 68.6250000000 8 33 68.6250000000 False False 72 69 75 65 67 69 69 63 4863 4113.8400000000 103 4863 8 8 4113.1400000000 4115.1600000000 2.0200000000 925 8361 1.0000000000 1 1 4113.8400000000 64.1250000000 8 33 64.1250000000 False False 66 80 68 63 61 67 55 53 4864 4117.1900000000 103 4864 8 8 4115.9200000000 4118.7500000000 2.8300000000 926 8135 1.0000000000 1 1 4117.1900000000 66.6250000000 8 20 66.6250000000 False False 62 56 66 70 58 83 70 68 4865 4125.7500000000 103 4865 5 5 4124.9500000000 4126.4400000000 1.4900000000 928 8134 1.0000000000 1 1 4125.7500000000 58.6000000000 5 20 58.6000000000 False False 65 52 62 56 58 4866 4130.5200000000 103 4866 20 18 4127.7800000000 4133.3500000000 5.5700000000 929 8133 1.0000000000 1 1 4130.5200000000 63.9444444444 18 50 63.9444444444 False False 63 64 74 62 57 73 71 65 62 66 75 69 53 60 60 61 59 57 4867 4140.0600000000 103 4867 5 5 4139.3500000000 4140.6100000000 1.2600000000 933 8132 1.0000000000 1 1 4140.0600000000 61.6000000000 5 17 61.6000000000 False False 59 56 61 69 63 4868 4144.6200000000 103 4868 6 6 4144.4200000000 4145.5800000000 1.1600000000 936 8131 1.0000000000 1 1 4144.6200000000 62.3333333333 6 33 62.3333333333 False False 66 60 60 61 54 73 4869 4156.2700000000 103 4869 5 5 4155.0600000000 4156.9200000000 1.8600000000 940 8130 1.0000000000 1 1 4156.2700000000 75.2000000000 5 20 75.2000000000 False False 50 74 104 74 74 4870 4172.6400000000 103 4870 7 7 4171.7500000000 4174.2300000000 2.4800000000 945 8129 1.0000000000 1 1 4172.6400000000 61.4285714285 7 33 61.4285714285 False False 60 72 61 71 50 54 62 4871 4180.1600000000 103 4871 8 7 4179.2700000000 4180.9200000000 1.6500000000 948 8128 1.0000000000 1 1 4180.1600000000 68.2857142857 7 33 68.2857142857 False False 57 61 61 70 75 75 79 4872 4193.5100000000 103 4872 7 7 4192.3500000000 4194.0300000000 1.6800000000 953 8143 1.0000000000 1 1 4193.5100000000 67.4285714285 7 17 67.4285714285 False False 73 52 78 67 64 66 72 4873 4196.7400000000 103 4873 13 13 4195.2900000000 4197.7400000000 2.4500000000 954 8142 1.0000000000 1 1 4196.7400000000 66.9230769230 13 33 66.9230769230 False False 61 58 67 87 89 67 68 74 64 56 58 61 60 4874 4199.3900000000 103 4874 7 7 4198.5400000000 4200.6500000000 2.1100000000 955 8141 1.0000000000 1 1 4199.3900000000 63.0000000000 7 20 63.0000000000 False False 78 53 65 61 61 60 63 4875 4209.0500000000 103 4875 8 7 4208.4400000000 4210.4900000000 2.0500000000 960 8140 1.0000000000 1 1 4209.0500000000 64.1428571428 7 33 64.1428571428 False False 61 58 65 64 54 84 63 4876 4214.7600000000 103 4876 9 7 4212.9400000000 4215.9700000000 3.0300000000 963 8139 1.0000000000 1 1 4214.7600000000 60.4285714285 7 33 60.4285714285 False False 56 58 51 67 73 60 58 4877 4221.8200000000 103 4877 7 7 4220.8700000000 4222.7000000000 1.8300000000 965 8138 1.0000000000 1 1 4221.8200000000 69.7142857142 7 33 69.7142857142 False False 65 66 68 70 87 69 63 4878 4225.3300000000 103 4878 11 11 4223.6500000000 4226.5400000000 2.8900000000 966 8137 1.0000000000 1 1 4225.3300000000 63.1818181818 11 33 63.1818181818 False False 59 54 65 50 51 59 94 62 73 62 66 4879 4231.4000000000 103 4879 10 10 4230.9200000000 4232.7100000000 1.7900000000 970 8136 1.0000000000 1 1 4231.4000000000 61.2000000000 10 40 61.2000000000 False False 72 56 65 63 62 63 54 59 54 64 4880 4237.0700000000 103 4880 18 15 4233.9700000000 4239.2600000000 5.2900000000 972 8118 1.0000000000 1 1 4237.0700000000 66.6000000000 15 33 66.6000000000 False False 52 86 65 57 53 65 71 60 73 51 78 74 74 61 79 4881 4241.1300000000 103 4881 5 5 4240.6600000000 4241.3800000000 0.7200000000 974 8119 1.0000000000 1 1 4241.1300000000 70.0000000000 5 20 70.0000000000 False False 77 63 58 83 69 4882 4243.8100000000 103 4882 6 6 4243.2300000000 4244.1500000000 0.9200000000 976 8116 1.0000000000 1 1 4243.8100000000 62.6666666666 6 20 62.6666666666 False False 59 66 59 56 62 74 4883 4245.7300000000 103 4883 5 5 4245.1700000000 4246.1000000000 0.9300000000 977 8117 1.0000000000 1 1 4245.7300000000 71.4000000000 5 33 71.4000000000 False False 98 59 56 60 84 4884 4247.7800000000 103 4884 6 6 4247.3500000000 4248.5500000000 1.2000000000 978 8114 1.0000000000 1 1 4247.7800000000 62.6666666666 6 33 62.6666666666 False False 50 62 66 80 66 52 4885 4252.0400000000 103 4885 6 5 4251.0100000000 4252.9100000000 1.9000000000 980 8115 1.0000000000 1 1 4252.0400000000 62.4000000000 5 33 62.4000000000 False False 67 59 61 75 50 4886 4254.8300000000 103 4886 8 8 4253.8800000000 4255.6100000000 1.7300000000 981 8112 1.0000000000 1 1 4254.8300000000 68.8750000000 8 40 68.8750000000 False False 65 74 68 71 75 54 69 75 4887 4260.6600000000 103 4887 7 7 4259.6900000000 4261.4100000000 1.7200000000 983 8113 1.0000000000 1 1 4260.6600000000 67.0000000000 7 50 67.0000000000 False False 61 60 53 70 76 75 74 4888 4271.2100000000 103 4888 5 5 4269.9800000000 4271.9600000000 1.9800000000 987 8126 1.0000000000 1 1 4271.2100000000 68.0000000000 5 40 68.0000000000 False False 81 56 58 76 69 4889 4274.2000000000 103 4889 12 12 4272.7300000000 4276.2700000000 3.5400000000 988 8127 1.0000000000 1 1 4274.2000000000 63.0833333333 12 33 63.0833333333 False False 80 69 54 61 54 59 84 55 53 63 58 67 4890 4284.3000000000 103 4890 6 6 4283.3000000000 4285.4900000000 2.1900000000 993 8124 1.0000000000 1 1 4284.3000000000 66.8333333333 6 20 66.8333333333 False False 76 61 73 50 73 68 4891 4287.0600000000 103 4891 6 6 4286.4400000000 4288.1600000000 1.7200000000 995 8125 1.0000000000 1 1 4287.0600000000 63.0000000000 6 20 63.0000000000 False False 70 67 60 64 58 59 4892 4296.6200000000 103 4892 5 5 4296.3100000000 4297.6900000000 1.3800000000 998 8122 1.0000000000 1 1 4296.6200000000 68.8000000000 5 33 68.8000000000 False False 100 66 62 50 66 4893 4314.6900000000 103 4893 7 7 4314.0000000000 4315.7600000000 1.7600000000 1004 8123 1.0000000000 1 1 4314.6900000000 62.4285714285 7 17 62.4285714285 False False 57 59 71 54 63 79 54 4894 4322.3300000000 103 4894 7 6 4321.3000000000 4322.9000000000 1.6000000000 1007 8120 1.0000000000 1 1 4322.3300000000 66.3333333333 6 33 66.3333333333 False False 64 59 68 80 68 59 4895 4328.2400000000 103 4895 6 6 4327.5800000000 4329.2300000000 1.6500000000 1010 8121 1.0000000000 1 1 4328.2400000000 70.3333333333 6 50 70.3333333333 False False 65 61 73 68 84 71 4896 4330.7600000000 103 4896 10 7 4330.0000000000 4332.1600000000 2.1600000000 1011 8151 1.0000000000 1 1 4330.7600000000 71.5714285714 7 33 71.5714285714 False False 63 60 86 60 59 111 62 4897 984.2000000000 104 4897 22 20 983.3300000000 985.5500000000 2.2200000000 1 7067 1.6666666666 2 3 984.2000000000 108.7022103319 20 67 179.4000000000 False False 98 368 99 172 129 76 95 96 77 157 135 108 182 145 101 138 137 373 686 216 4898 989.0600000000 104 4898 28 26 988.5700000000 990.0400000000 1.4700000000 1 8153 1.0000000000 1 1 989.0600000000 77.3461538461 26 100 77.3461538461 False False 53 65 103 68 64 109 76 64 75 59 84 94 66 95 63 73 59 76 89 79 81 61 96 59 57 143 4899 999.0300000000 104 4899 122 89 997.7800000000 1001.0600000000 3.2800000000 6 8152 1.0000000000 1 1 999.0300000000 120.7303370786 89 100 120.7303370786 False False 102 74 75 136 96 179 138 136 132 413 99 283 95 130 101 109 138 119 166 206 131 70 141 120 165 131 62 170 77 108 101 63 72 84 63 89 69 135 70 170 223 64 85 63 166 83 93 113 71 70 251 170 221 94 81 81 119 141 89 61 74 110 100 85 141 140 78 81 121 102 96 85 132 82 91 154 109 173 70 199 110 98 89 128 126 101 257 189 67 4900 1017.2800000000 104 4900 112 94 1014.9500000000 1017.9400000000 2.9900000000 10 8149 1.0000000000 1 1 1017.2800000000 586.5744680851 94 100 586.5744680851 False False 311 225 212 758 568 500 1301 488 291 2673 790 1039 496 472 480 534 343 788 1354 228 380 335 811 424 901 843 1406 668 115 506 815 1562 191 489 201 350 493 120 237 111 864 257 477 478 443 821 366 461 527 259 535 339 719 776 694 755 285 364 472 348 767 187 818 386 138 485 412 418 703 1046 360 429 376 234 119 220 256 328 207 166 1540 407 897 3743 294 561 294 801 253 455 372 1064 594 759 4901 1030.9000000000 104 4901 88 84 1029.9600000000 1031.5400000000 1.5800000000 15 9 1.6666666666 2 3 1030.7800000000 100.1285514420 84 100 129.2142857142 False False 105 124 125 116 116 67 142 104 174 124 215 168 114 93 115 185 153 223 161 112 156 67 111 89 147 98 144 157 133 88 157 68 103 87 119 131 163 95 159 145 58 171 130 89 69 177 138 114 65 112 155 144 121 112 100 159 129 161 62 91 156 134 139 56 131 107 90 183 232 108 125 82 99 406 130 166 65 205 101 124 71 180 79 175 4902 1047.9000000000 104 4902 100 94 1046.7300000000 1050.9400000000 4.2100000000 20 8150 1.0000000000 1 1 1047.9000000000 162.9468085106 94 100 162.9468085106 False False 165 134 220 172 161 264 257 208 236 69 148 226 151 207 147 202 242 130 173 254 228 189 110 234 188 82 146 157 152 124 156 173 173 127 68 151 150 130 152 144 205 208 118 137 195 53 148 89 176 159 154 88 110 108 215 192 167 129 142 59 145 193 129 179 158 172 241 97 167 143 265 114 65 244 167 170 172 220 228 97 126 167 185 121 283 155 77 139 177 138 206 185 166 174 4903 1060.6200000000 104 4903 5 5 1060.5100000000 1060.8100000000 0.3000000000 21 27 0.6956521739 35 46 1060.6400000000 341.7600218652 5 100 1206.2000000000 False False 1104 1103 1265 834 1725 4904 1075.0800000000 104 4904 66 56 1073.0100000000 1077.4100000000 4.4000000000 24 8156 1.0000000000 2 2 1075.0600000000 100.0000000000 56 83 178.9107142857 False False 276 257 92 73 59 121 100 64 332 126 60 76 108 142 51 236 70 234 85 287 290 236 215 125 299 66 268 68 437 136 343 192 344 278 255 117 53 366 135 297 64 289 108 226 290 341 172 113 82 121 138 68 79 60 198 301 4905 1084.7000000000 104 4905 89 89 1083.8700000000 1085.2500000000 1.3800000000 27 7171 1.0000000000 6 6 1084.6800000000 100.0000000000 89 100 508.3932584269 False False 517 559 480 661 567 484 508 723 475 559 694 648 326 588 357 313 809 784 566 357 310 683 581 864 202 697 467 492 346 308 743 368 474 621 395 553 450 778 521 481 223 752 763 527 233 308 598 585 332 722 854 711 777 610 457 410 140 659 408 703 346 390 219 570 157 616 613 532 579 195 541 455 456 303 245 270 434 531 660 451 454 512 708 420 569 202 664 625 449 4906 1089.0500000000 104 4906 101 94 1086.3900000000 1092.4200000000 6.0300000000 27 56 1.0000000000 5 10 1089.1100000000 348.6742807438 94 100 1025.4042553191 False False 1013 827 770 864 905 1853 1450 2054 1771 1199 653 1661 780 1079 441 1515 1083 1406 1861 1819 1444 482 1452 1776 1217 391 570 1576 930 453 851 728 762 1302 788 892 924 749 1102 1057 1712 1500 749 454 897 1438 534 240 787 1171 559 357 761 1216 1590 1658 1000 765 764 159 1007 1404 878 756 616 748 1614 204 753 1593 1922 770 145 1002 906 919 699 886 698 1155 587 1424 1472 1436 1593 654 1178 1067 857 732 409 1728 966 849 4907 1103.6900000000 104 4907 89 86 1103.1300000000 1104.1000000000 0.9700000000 30 91 9.0000000000 1 1 1103.6900000000 181.3488372093 86 100 181.3488372093 False False 151 151 88 109 87 243 102 116 209 214 127 88 54 191 153 277 216 131 113 202 211 196 145 160 78 261 147 94 139 124 262 193 248 99 181 180 159 151 264 248 112 153 129 217 364 115 106 224 122 96 100 162 149 181 272 87 163 232 248 340 228 242 115 107 143 150 230 166 278 108 302 414 298 323 148 151 158 319 252 144 139 127 222 240 101 357 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 4908 1111.4700000000 104 4908 27 25 1110.4800000000 1113.0700000000 2.5900000000 32 92 0.5555555555 2 18 1111.4800000000 709.4452900431 25 100 325.1200000000 False False 139 70 1931 93 172 62 152 94 104 680 82 967 60 120 91 92 69 83 65 722 71 1937 67 71 134 4909 1123.3800000000 104 4909 18 16 1122.3100000000 1124.9200000000 2.6100000000 34 6814 0.2857142857 11 14 1123.1400000000 176.2967724047 16 50 114.8750000000 False False 84 157 51 152 83 147 89 84 85 138 200 101 130 125 113 99 4910 1131.4700000000 104 4910 91 87 1130.5200000000 1132.9100000000 2.3900000000 36 6479 11.0000000000 1 1 1131.4700000000 470.3678160919 87 100 470.3678160919 False False 536 532 506 401 630 339 109 247 639 171 568 393 660 357 220 130 253 674 512 116 1106 745 403 694 905 794 400 59 440 739 94 419 392 398 80 323 116 908 179 75 241 1032 619 153 713 790 151 99 108 709 471 814 978 96 308 200 774 393 560 574 921 996 372 149 320 897 413 305 487 405 441 390 331 973 504 74 287 334 1412 660 203 260 155 686 69 230 1603 4911 1138.3000000000 104 4911 17 17 1137.5700000000 1139.0400000000 1.4700000000 36 8154 1.0000000000 1 1 1138.3000000000 64.0588235294 17 50 64.0588235294 False False 56 57 63 57 61 65 62 69 67 58 73 62 78 72 60 62 67 4912 1145.8100000000 104 4912 6 6 1145.4800000000 1146.0300000000 0.5500000000 40 8146 1.0000000000 1 1 1145.8100000000 65.0000000000 6 40 65.0000000000 False False 70 57 58 60 72 73 4913 1152.9500000000 104 4913 7 6 1152.5600000000 1153.6300000000 1.0700000000 41 109 0.5714285714 7 7 1153.3000000000 102.1279384381 6 100 129.6666666666 False False 218 59 124 92 81 204 4914 1163.2200000000 104 4914 5 5 1162.6200000000 1163.6500000000 1.0300000000 43 7025 0.7777777777 6 9 1163.1300000000 152.7004031469 5 100 302.4000000000 False False 487 326 135 327 237 4915 1178.5000000000 104 4915 44 42 1176.9100000000 1181.5900000000 4.6800000000 49 114 0.7333333333 5 30 1178.2800000000 10400.2604223607 42 100 4378.2619047619 False False 9812 465 331 918 5314 11223 1491 413 9721 3457 1139 1963 6007 7868 196 8251 6641 1111 12156 56 10801 9737 9286 7135 770 195 10152 7820 4147 3115 776 8268 11312 349 330 655 618 149 1709 4722 2359 949 4916 1186.4400000000 104 4916 72 65 1184.6400000000 1187.8500000000 3.2100000000 51 8144 1.0000000000 1 1 1186.4400000000 98.2461538461 65 100 98.2461538461 False False 105 66 86 80 105 96 90 125 96 67 99 80 83 108 55 131 133 56 85 122 62 109 101 77 71 85 67 158 63 126 139 86 65 92 177 107 132 110 60 109 76 183 108 56 84 141 163 106 93 70 79 136 88 63 79 60 102 90 95 117 76 150 97 139 71 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 4917 1197.5600000000 104 4917 81 80 1196.9600000000 1199.1800000000 2.2200000000 53 139 0.7619047619 20 21 1197.5900000000 191.5077596850 80 100 706.0250000000 False False 964 1160 947 198 99 1749 58 1234 1454 338 171 186 1081 228 971 558 126 206 980 719 1249 569 1383 334 408 420 588 1580 439 595 780 841 547 1338 1014 675 1119 198 634 478 519 452 867 1323 150 288 618 308 323 1300 767 855 259 869 330 655 541 743 940 155 1144 310 1168 902 1857 950 636 383 1550 78 1151 1929 603 159 640 341 638 147 165 853 4918 1203.7200000000 104 4918 10 10 1203.0200000000 1204.3500000000 1.3300000000 56 8145 1.0000000000 1 1 1203.7200000000 331.9000000000 10 100 331.9000000000 False False 80 608 67 466 244 409 156 376 78 835 4919 1206.1400000000 104 4919 20 18 1205.6400000000 1207.0200000000 1.3800000000 56 6055 7.0000000000 1 1 1206.1400000000 73.2222222222 18 33 73.2222222222 False False 63 81 99 80 62 85 52 72 62 74 69 58 65 75 61 112 68 80 4920 1216.3500000000 104 4920 7 7 1216.1500000000 1217.3900000000 1.2400000000 57 8148 1.0000000000 1 1 1216.3500000000 66.1428571428 7 20 66.1428571428 False False 62 69 61 72 73 62 64 4921 1232.1900000000 104 4921 27 26 1231.7200000000 1232.6100000000 0.8900000000 64 6850 2.0000000000 1 1 1232.1900000000 104.3076923076 26 50 104.3076923076 False False 55 84 124 74 104 64 74 140 121 88 131 100 116 122 73 112 135 91 169 105 98 134 99 114 103 82 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 4922 1236.6800000000 104 4922 94 94 1236.2400000000 1237.4000000000 1.1600000000 67 172 1.0000000000 15 26 1236.7100000000 646.3082391743 94 100 2727.0319148936 False False 2685 3216 1982 2122 1898 3911 3705 3582 3974 3278 2916 3598 2053 3857 2354 3775 4323 2450 3898 3407 2992 2400 3118 2878 3491 2678 2099 3084 1926 1824 2989 2207 2146 2388 1859 2729 2997 1891 3172 1945 3559 3623 2113 2518 2389 3680 2167 2681 2466 2231 2004 1828 2334 3156 2614 3503 3303 1976 2564 1816 2397 2992 2962 3136 1741 3292 2496 1745 2287 3238 4285 2502 2372 2348 1979 2253 2424 2888 2043 2308 2745 2594 2969 4079 3918 2407 3337 2348 1931 1992 1958 3496 2464 2093 4923 1253.6100000000 104 4923 90 88 1252.9000000000 1254.6700000000 1.7700000000 71 187 1.0000000000 15 22 1253.6400000000 215.7650203643 88 100 1057.3068181818 False False 558 278 243 1511 1303 548 1297 1160 402 123 2500 2776 1280 764 1305 231 392 1926 2322 774 829 434 1389 1538 2037 107 3741 451 841 152 84 339 1576 177 533 1103 366 1103 281 2702 466 1897 294 1648 4017 2809 613 1169 1310 2281 3364 1767 2315 307 1008 135 1648 851 2066 150 187 236 405 875 1628 885 1102 379 234 390 222 471 102 470 72 693 1249 135 748 805 764 1605 462 2461 244 2660 1734 234 4924 1259.3000000000 104 4924 96 94 1258.9000000000 1260.1200000000 1.2200000000 72 8147 1.0000000000 1 1 1259.3000000000 310.2765957446 94 100 310.2765957446 False False 263 288 216 163 171 477 268 373 481 1383 126 302 105 452 143 443 410 227 283 486 322 235 191 326 249 351 591 310 214 128 373 1218 252 262 252 280 137 226 178 166 352 420 110 275 153 317 138 302 330 229 163 247 146 217 335 313 351 140 264 267 119 388 105 406 215 332 321 263 102 268 496 178 295 284 222 228 292 467 225 268 621 302 287 1597 492 160 258 195 248 160 205 346 162 269 4925 1262.7300000000 104 4925 92 86 1261.2300000000 1263.6800000000 2.4500000000 73 5363 5.0000000000 1 1 1262.7300000000 624.5000000000 86 100 624.5000000000 False False 952 268 404 204 74 659 456 578 513 647 1327 674 830 760 383 238 282 238 801 1954 545 480 641 1608 550 551 1569 284 129 313 983 739 144 339 644 865 523 294 1101 473 484 421 499 1531 1755 839 545 416 62 211 1620 930 847 258 876 65 330 572 367 288 249 372 204 149 1731 271 421 285 554 632 491 676 351 1329 473 484 956 131 392 632 1175 1523 372 1007 857 57 4926 1267.1500000000 104 4926 11 11 1266.8600000000 1267.8200000000 0.9600000000 75 247 0.8333333333 5 18 1267.1400000000 754.6482891370 11 100 685.2727272727 False False 1032 331 667 504 262 289 2027 439 230 715 1042 4927 1272.0100000000 104 4927 34 29 1271.2900000000 1272.9000000000 1.6100000000 76 268 6.0000000000 1 1 1272.0100000000 180.1724137931 29 100 180.1724137931 False False 92 378 169 94 61 178 66 150 324 139 125 85 148 175 119 397 600 176 99 419 170 109 62 114 169 74 87 353 93 4928 1274.9200000000 104 4928 5 5 1274.7100000000 1275.0400000000 0.3300000000 77 219 0.8571428571 10 14 1274.9200000000 561.8660789603 5 100 880.6000000000 False False 1090 799 597 963 954 4929 1290.6900000000 104 4929 60 52 1290.1400000000 1291.3800000000 1.2400000000 83 8164 1.0000000000 1 1 1290.6900000000 123.2692307692 52 100 123.2692307692 False False 83 85 66 101 87 128 132 100 82 87 111 251 122 104 88 114 289 196 59 51 56 214 98 138 67 79 348 76 177 174 229 107 74 90 189 172 203 72 58 75 75 67 80 165 100 70 92 173 71 148 265 72 4930 1296.5600000000 104 4930 37 35 1295.5700000000 1298.0200000000 2.4500000000 85 309 0.8181818181 9 11 1296.3100000000 127.3604300381 35 100 332.0571428571 False False 329 850 133 279 330 279 138 76 326 261 415 300 390 221 369 182 273 289 156 283 287 135 119 214 230 204 244 1893 352 215 76 660 118 142 854 4931 1301.8600000000 104 4931 9 9 1301.6200000000 1302.7300000000 1.1100000000 89 373 1.6666666666 1 3 1301.8600000000 100.0000000000 9 100 493.8888888888 False False 1167 59 70 768 653 63 71 679 915 4932 1309.8000000000 104 4932 38 34 1309.3000000000 1310.3700000000 1.0700000000 90 8165 1.0000000000 1 1 1309.8000000000 77.9411764705 34 100 77.9411764705 False False 80 68 61 53 73 80 93 69 115 83 88 99 89 54 109 78 50 109 66 61 57 73 79 70 104 70 93 67 66 63 68 110 62 90 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 4933 1320.2300000000 104 4933 88 88 1319.8500000000 1320.5900000000 0.7400000000 95 289 1.0000000000 13 24 1320.3000000000 278.0429467572 88 100 759.0568181818 False False 486 414 450 1337 715 985 945 1495 1100 314 1288 1843 731 432 653 1043 1246 1312 1386 638 1062 164 1131 1190 1010 302 1466 833 548 466 172 314 678 672 1212 793 319 872 351 1007 374 535 171 644 1788 929 271 1046 471 971 1685 744 838 429 889 679 1167 1134 1362 865 462 253 483 854 1026 714 839 693 401 420 310 323 538 539 255 571 841 322 580 365 804 793 320 985 215 1001 630 893 4934 1335.5900000000 104 4934 5 5 1335.4900000000 1335.6200000000 0.1300000000 103 404 0.8923076923 63 65 1335.6200000000 106.3991690815 5 100 299.8000000000 False False 449 290 257 188 315 4935 1345.9600000000 104 4935 9 8 1345.7800000000 1346.6200000000 0.8400000000 110 384 0.2727272727 11 11 1346.2300000000 100.0000000000 8 83 85.0000000000 False False 111 69 75 83 61 98 126 57 4936 1350.9800000000 104 4936 20 18 1350.2600000000 1351.3900000000 1.1300000000 111 5333 0.6666666666 2 3 1350.9800000000 134.9643432189 18 100 116.6111111111 False False 62 239 90 136 99 63 80 153 281 113 122 53 66 70 160 128 59 125 4937 1353.7300000000 104 4937 50 47 1352.8600000000 1355.8200000000 2.9600000000 113 8167 1.0000000000 1 1 1353.7300000000 175.5106382978 47 100 175.5106382978 False False 72 146 119 62 188 66 201 1165 69 99 76 145 107 67 63 682 107 86 535 91 59 106 100 68 129 144 75 133 101 69 93 202 78 126 138 158 107 99 99 146 316 101 1087 93 83 81 112 4938 1370.3100000000 104 4938 11 11 1369.8700000000 1371.5200000000 1.6500000000 118 5309 4.0000000000 1 1 1370.3100000000 93.1818181818 11 67 93.1818181818 False False 169 67 56 59 71 189 62 57 59 102 134 4939 1375.3400000000 104 4939 53 48 1374.5900000000 1376.3400000000 1.7500000000 119 8166 1.0000000000 1 1 1375.3400000000 82.5208333333 48 100 82.5208333333 False False 66 106 80 70 115 66 75 87 88 113 113 89 127 69 84 109 131 76 59 75 89 61 103 76 88 80 72 70 61 90 67 59 77 88 98 64 64 73 55 77 79 80 148 58 59 66 76 85 4940 1391.2500000000 104 4940 77 71 1390.6800000000 1391.7400000000 1.0600000000 125 491 8.0000000000 1 1 1391.2500000000 189.4929577464 71 100 189.4929577464 False False 149 241 108 183 95 132 156 221 166 119 97 314 57 386 166 119 239 473 164 231 137 126 161 384 97 205 175 476 95 145 213 263 190 381 90 131 125 247 175 200 130 142 158 165 105 360 122 119 479 94 106 110 336 60 253 72 123 255 198 145 252 228 193 292 424 97 135 146 141 106 76 4941 1401.9500000000 104 4941 65 64 1401.5300000000 1402.3700000000 0.8400000000 128 7928 1.0000000000 3 3 1402.0400000000 100.0000000000 64 100 148.2968750000 False False 104 180 291 77 83 82 130 224 116 117 106 148 218 156 96 95 73 85 321 186 83 60 301 83 261 78 100 140 410 189 225 318 190 119 112 76 218 188 259 223 184 100 175 97 267 71 184 169 67 156 85 90 93 114 110 66 118 111 151 129 142 80 158 53 4942 1406.4100000000 104 4942 5 5 1406.0900000000 1406.5200000000 0.4300000000 130 455 3.0000000000 1 1 1406.4100000000 80.4000000000 5 33 80.4000000000 False False 107 97 54 57 87 4943 1411.8500000000 104 4943 74 72 1411.4800000000 1412.3500000000 0.8700000000 132 521 0.9130434782 21 23 1411.8800000000 111.6540948028 72 100 228.4861111111 False False 204 364 154 188 102 160 239 235 273 135 134 382 118 376 163 186 178 505 283 280 164 224 251 422 99 217 183 566 207 172 241 317 292 391 103 188 199 326 229 237 194 77 114 271 191 180 405 104 163 448 212 119 151 312 93 292 132 155 297 236 174 224 292 249 258 399 179 171 233 165 194 80 4944 1420.3700000000 104 4944 103 78 1417.3600000000 1422.7300000000 5.3700000000 135 8159 0.5000000000 1 4 1418.2800000000 1370.8055751135 78 100 333.0769230769 False False 168 92 91 57 122 82 63 106 106 5199 115 137 107 128 77 86 77 437 257 106 77 156 132 177 61 2642 257 178 83 2037 77 152 206 92 127 115 159 282 87 146 79 257 64 127 101 86 226 438 256 185 119 83 145 56 69 62 174 89 73 256 74 140 76 125 94 119 1538 107 70 4494 223 158 220 94 64 58 447 78 4945 1430.5800000000 104 4945 10 8 1429.5400000000 1431.1200000000 1.5800000000 138 8160 1.0000000000 1 1 1430.5800000000 69.1250000000 8 33 69.1250000000 False False 58 58 64 72 82 54 52 113 4946 1440.1000000000 104 4946 5 5 1440.0000000000 1440.4600000000 0.4600000000 143 8158 1.0000000000 1 1 1440.1000000000 108.6000000000 5 100 108.6000000000 False False 112 103 102 99 127 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 4947 1445.7400000000 104 4947 5 5 1445.5000000000 1445.7400000000 0.2400000000 144 497 0.8684210526 21 38 1445.6500000000 294.6944414500 5 100 823.2000000000 False False 436 206 178 2905 391 4948 1455.2400000000 104 4948 92 82 1454.5800000000 1455.9100000000 1.3300000000 149 8161 1.0000000000 1 1 1455.2400000000 109.2073170731 82 100 109.2073170731 False False 156 93 124 88 116 183 79 159 200 144 93 153 69 83 98 89 77 117 134 100 87 90 118 117 150 82 117 105 78 57 69 112 162 66 78 154 74 123 218 89 143 125 148 91 79 131 95 79 159 135 105 84 95 89 104 152 80 66 76 65 82 167 103 125 85 95 101 94 165 263 87 72 81 115 74 103 85 86 68 122 104 76 4949 1462.5500000000 104 4949 90 76 1460.5000000000 1464.6300000000 4.1300000000 150 566 9.0000000000 1 1 1462.5500000000 641.5789473684 76 100 641.5789473684 False False 82 195 3543 1160 1064 4286 211 4099 71 287 750 121 140 1873 663 937 92 80 493 142 187 228 1961 302 379 991 87 927 655 714 96 118 272 1623 305 683 91 965 370 177 124 142 986 637 353 120 102 357 117 816 500 788 82 1594 65 328 1356 117 1468 2775 280 193 105 99 198 86 115 68 118 288 99 86 205 93 123 2357 4950 1466.1200000000 104 4950 42 40 1465.5400000000 1466.4500000000 0.9100000000 151 534 0.4166666666 4 12 1466.1600000000 435.2260362527 40 100 193.3500000000 False False 217 244 101 80 143 210 148 170 85 152 212 435 120 189 138 92 131 236 72 192 148 113 138 66 272 121 194 302 202 335 228 206 141 1034 226 248 58 149 58 128 4951 1477.3000000000 104 4951 87 87 1476.5100000000 1478.1700000000 1.6600000000 156 736 0.8803418803 64 117 1477.3100000000 613.2886855964 87 100 1573.1954022988 False False 3703 1924 1901 932 402 3965 56 1916 2903 661 1185 473 289 4715 378 1780 1724 439 971 4838 1979 3433 1338 1244 645 423 1288 1872 104 1638 390 2024 1065 912 2699 1201 3056 1919 1388 772 1887 471 2125 898 1439 698 3361 1539 282 503 2279 1124 898 1801 1119 1060 610 1841 711 1296 1348 1535 1842 102 386 5133 606 2836 1567 2616 2454 2746 669 2876 430 3609 133 611 4146 2086 773 2988 1067 1690 554 424 1154 4952 1482.6800000000 104 4952 5 5 1482.6200000000 1482.8100000000 0.1900000000 158 795 0.7058823529 7 34 1482.7800000000 868.7093275298 5 100 1085.0000000000 False False 1226 1021 735 984 1459 4953 1490.5800000000 104 4953 42 38 1490.0800000000 1491.0400000000 0.9600000000 160 6824 0.3000000000 3 10 1490.6000000000 234.1468354729 38 100 91.5263157894 False False 94 82 62 86 88 81 95 66 54 83 92 59 181 195 60 163 66 261 102 132 148 70 50 50 98 67 56 79 111 85 96 79 62 70 60 58 67 70 4954 1499.9100000000 104 4954 27 23 1499.0700000000 1500.4900000000 1.4200000000 162 6496 0.5000000000 2 4 1500.0300000000 120.5919990431 23 67 72.1739130434 False False 69 74 76 88 72 87 68 73 64 91 53 91 53 64 60 59 63 69 67 110 67 87 55 4955 1509.3400000000 104 4955 11 11 1509.1100000000 1509.8000000000 0.6900000000 165 645 3.0000000000 1 1 1509.3400000000 79.4545454545 11 83 79.4545454545 False False 84 108 60 73 92 87 57 71 86 93 63 4956 1514.7000000000 104 4956 9 7 1513.5800000000 1515.2900000000 1.7100000000 166 8162 1.0000000000 1 1 1514.7000000000 116.2857142857 7 80 116.2857142857 False False 246 212 63 86 57 63 87 4957 1521.6600000000 104 4957 6 5 1520.8500000000 1521.8000000000 0.9500000000 170 8163 1.0000000000 1 1 1521.6600000000 102.0000000000 5 40 102.0000000000 False False 85 84 66 64 211 4958 1524.3800000000 104 4958 9 9 1524.0800000000 1524.9100000000 0.8300000000 170 703 3.5000000000 2 2 1523.5000000000 100.0000000000 9 100 475.3333333333 False False 1469 82 54 590 128 434 65 467 989 4959 1528.1500000000 104 4959 84 83 1527.7400000000 1528.5500000000 0.8100000000 171 857 1.1666666666 4 6 1528.1400000000 223.1727487239 83 100 502.4698795180 False False 675 780 355 451 265 740 158 636 859 484 441 283 543 290 390 586 354 508 918 806 341 509 499 816 744 546 80 244 419 837 252 601 690 441 468 548 1178 844 473 277 775 817 484 423 445 193 366 838 423 479 712 339 274 323 813 463 214 395 285 789 121 295 1029 248 736 696 560 493 476 157 849 712 136 909 105 489 331 465 383 284 446 290 316 4960 1533.1400000000 104 4960 12 12 1532.9000000000 1533.3500000000 0.4500000000 172 7779 0.6666666666 2 3 1533.2500000000 104.9553535088 12 100 100.0000000000 False False 121 75 65 70 78 71 84 163 159 94 70 150 4961 1541.8500000000 104 4961 5 5 1541.7900000000 1542.0600000000 0.2700000000 177 6754 1.0000000000 3 3 1541.8500000000 100.0000000000 5 100 190.2000000000 False False 306 169 121 95 260 4962 1545.1500000000 104 4962 90 88 1544.6800000000 1545.8300000000 1.1500000000 179 892 1.0000000000 21 32 1545.1800000000 165.0347372150 88 100 427.6477272727 False False 635 645 252 411 153 422 90 448 645 1621 166 317 179 269 224 457 449 319 354 703 643 154 368 323 402 1365 258 540 73 289 841 535 536 368 412 380 383 351 365 554 491 308 161 494 242 115 274 407 86 262 286 307 340 395 189 325 296 490 397 279 391 285 521 74 206 1095 145 629 706 520 627 386 132 1147 1115 726 132 1745 805 101 241 216 415 187 180 313 188 362 4963 1554.2400000000 104 4963 20 18 1553.6400000000 1554.9800000000 1.3400000000 184 833 1.0000000000 1 2 1554.1800000000 100.0000000000 18 100 100.4444444444 False False 261 55 96 65 64 150 131 74 62 78 77 61 71 80 160 176 76 71 4964 1562.7300000000 104 4964 52 48 1562.2100000000 1563.2900000000 1.0800000000 187 6691 0.2413793103 13 29 1562.8700000000 364.2051667835 48 100 145.4583333333 False False 298 141 150 388 117 178 55 135 249 136 113 89 100 66 56 88 194 79 54 50 167 186 63 101 65 192 54 77 98 200 87 174 410 95 147 92 164 137 504 232 126 93 61 85 78 123 104 331 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 4965 1571.5200000000 104 4965 88 86 1570.2900000000 1572.5800000000 2.2900000000 191 1052 0.9019607843 31 51 1571.5100000000 309.7362069325 86 100 822.4186046511 False False 461 575 1242 637 1282 1603 185 1401 2459 910 924 700 1366 407 1120 228 604 2927 1134 565 384 1419 1316 960 471 1396 420 83 695 458 338 1039 111 373 1091 466 514 372 1415 482 948 209 771 1438 999 238 998 1498 528 1419 2471 1844 471 529 67 482 553 762 126 680 177 374 221 1389 1470 845 1466 420 382 398 240 644 373 1092 151 753 681 82 439 2000 695 640 229 2307 1630 66 4966 1583.6000000000 104 4966 16 15 1582.6400000000 1583.9100000000 1.2700000000 197 1023 1.5000000000 2 2 1583.7000000000 100.0000000000 15 83 74.6666666666 False False 74 53 55 73 93 73 86 71 116 67 66 99 68 76 50 4967 1587.2100000000 104 4967 6 5 1586.2400000000 1587.7200000000 1.4800000000 199 8175 1.0000000000 1 1 1587.2100000000 58.4000000000 5 40 58.4000000000 False False 56 53 64 63 56 4968 1601.6900000000 104 4968 35 32 1600.4000000000 1602.7800000000 2.3800000000 206 935 0.2941176470 6 17 1601.8000000000 374.1920345769 32 100 263.5312500000 False False 73 64 473 309 252 98 404 60 143 308 414 480 295 122 169 82 73 612 114 170 493 301 507 288 430 119 331 497 71 168 248 265 4969 1608.2800000000 104 4969 5 5 1607.7300000000 1608.3600000000 0.6300000000 208 931 10.0000000000 1 1 1608.2800000000 266.4000000000 5 100 266.4000000000 False False 336 505 194 128 169 4970 1613.4800000000 104 4970 36 33 1612.0700000000 1614.1300000000 2.0600000000 210 978 1.0000000000 5 5 1613.3300000000 100.0000000000 33 100 197.9393939393 False False 196 59 206 253 68 353 277 61 109 257 193 139 98 223 113 75 199 253 251 260 310 289 304 280 61 57 89 292 237 201 163 275 331 4971 1629.2800000000 104 4971 41 40 1628.3900000000 1629.9200000000 1.5300000000 220 1282 11.0000000000 1 2 1629.5200000000 2214.9695023830 40 100 958.5250000000 False False 1200 250 178 1532 1835 838 208 2270 1927 717 145 2197 103 63 206 798 395 2739 1371 453 2559 1681 1801 200 217 146 2619 107 473 119 130 2045 82 79 1538 990 798 395 2687 250 4972 1632.5900000000 104 4972 74 70 1631.9100000000 1635.8900000000 3.9800000000 221 8176 1.0000000000 1 1 1632.5900000000 248.4571428571 70 100 248.4571428571 False False 108 137 271 328 105 287 1107 123 320 173 100 194 347 192 243 229 67 89 637 391 269 215 604 442 174 97 349 147 290 103 284 306 134 153 332 416 168 87 61 273 240 60 77 132 107 361 156 326 109 157 294 293 190 200 359 418 178 410 575 364 438 252 134 142 253 163 125 97 53 377 4973 1641.8600000000 104 4973 81 75 1639.1500000000 1642.3600000000 3.2100000000 227 7969 0.3333333333 4 6 1641.9300000000 406.2024954427 75 100 176.6400000000 False False 230 214 115 90 210 199 176 248 284 122 109 99 237 62 259 331 119 83 153 117 266 205 168 84 163 116 131 79 403 221 79 377 170 90 128 471 130 232 257 107 71 145 83 234 246 176 165 82 255 86 263 89 199 144 114 418 184 129 169 112 77 132 192 86 301 181 156 227 134 71 178 199 271 94 251 4974 1645.4900000000 104 4974 40 38 1645.0300000000 1645.9200000000 0.8900000000 228 1376 2.0000000000 1 2 1645.4000000000 767.7697539672 38 100 220.4210526315 False False 66 381 1062 133 122 391 71 192 159 54 61 218 217 95 72 289 80 85 178 99 136 307 87 129 613 123 139 136 108 617 642 62 56 180 584 159 103 170 4975 1649.3400000000 104 4975 84 76 1648.8200000000 1650.2600000000 1.4400000000 230 8177 1.0000000000 1 1 1649.3400000000 136.0394736842 76 100 136.0394736842 False False 158 93 90 83 127 90 184 124 431 100 122 81 91 82 207 218 85 99 174 141 145 286 249 96 70 210 97 189 73 78 170 112 114 76 215 81 104 65 148 110 105 94 145 78 279 196 177 88 119 82 83 114 76 68 90 68 90 285 123 82 107 94 116 366 168 71 459 171 73 73 167 128 56 214 58 108 4976 1654.5400000000 104 4976 16 13 1653.9300000000 1654.8700000000 0.9400000000 232 8168 1.0000000000 2 2 1654.5500000000 100.0000000000 13 67 66.6153846153 False False 96 66 51 75 79 62 70 52 62 56 65 67 65 4977 1664.2300000000 104 4977 36 33 1663.8100000000 1665.1100000000 1.3000000000 236 1136 0.5000000000 10 20 1664.3600000000 3036.1311099175 33 100 1240.5454545454 False False 78 63 83 120 63 53 113 10884 56 78 57 95 5323 79 4592 70 64 89 51 78 78 72 86 132 107 58 66 8273 82 9618 91 66 120 4978 1667.2000000000 104 4978 35 34 1666.0400000000 1669.5200000000 3.4800000000 236 1142 1.2857142857 1 14 1667.9800000000 1031.3624185748 34 100 843.8823529411 False False 74 1670 2320 82 87 963 140 186 226 1644 2308 389 63 1032 96 108 1257 982 70 857 2784 2560 101 2348 643 2179 152 90 73 172 53 551 1523 909 4979 1671.6500000000 104 4979 6 6 1670.9300000000 1672.5500000000 1.6200000000 237 8169 1.0000000000 1 1 1671.6500000000 66.1666666666 6 33 66.1666666666 False False 57 78 53 70 62 77 4980 1679.1900000000 104 4980 5 5 1678.8200000000 1679.4100000000 0.5900000000 241 8170 1.0000000000 1 1 1679.1900000000 80.2000000000 5 100 80.2000000000 False False 59 87 71 66 118 4981 1683.0500000000 104 4981 80 78 1682.3400000000 1683.6800000000 1.3400000000 242 6127 6.0000000000 1 1 1683.0500000000 197.2179487179 78 100 197.2179487179 False False 136 215 142 158 118 150 106 263 238 221 250 239 153 101 113 229 331 342 272 160 215 232 305 404 233 70 123 318 81 229 292 138 127 158 470 100 271 73 223 399 297 110 226 73 153 452 323 210 180 165 70 158 290 237 90 110 128 118 79 412 181 179 155 120 91 179 316 93 218 67 194 287 231 171 75 324 127 96 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 4982 1700.4800000000 104 4982 27 25 1699.8600000000 1700.9700000000 1.1100000000 248 1533 0.8750000000 1 8 1700.5700000000 217.5048033184 25 100 183.9600000000 False False 97 627 61 54 585 68 132 417 64 80 63 51 72 67 177 63 77 452 171 729 164 56 61 79 132 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 4983 1709.8300000000 104 4983 94 94 1709.5400000000 1710.3800000000 0.8400000000 251 1469 0.9791666666 13 48 1709.8600000000 918.7167618294 94 100 2318.3829787234 False True 1806 2767 2475 2480 2205 3230 3487 3627 3981 846 3014 3953 3215 2060 1950 965 1532 3123 4729 4246 2800 1450 3290 3199 3495 491 627 4413 2313 2105 1185 457 1896 3083 1751 2200 2834 1808 1888 2231 4940 1908 2708 847 2387 4463 3004 266 1213 2865 2234 306 2718 4409 3506 2604 2585 2247 1237 156 2491 2782 3167 1313 1573 826 1845 266 2665 2941 4734 1085 167 2840 2333 1692 1726 1233 647 2590 625 3713 3035 937 3056 1941 2327 3314 2327 1993 914 4899 2484 1637 4984 1713.4700000000 104 4984 5 5 1713.2100000000 1713.6400000000 0.4300000000 252 1512 13.0000000000 2 2 1713.5200000000 100.0000000000 5 100 120.6000000000 False False 146 114 67 109 167 4985 1722.5800000000 104 4985 46 42 1722.1000000000 1723.2700000000 1.1700000000 256 1425 29.0000000000 1 1 1722.5800000000 215.6666666666 42 100 215.6666666666 False False 114 58 123 1720 140 60 94 65 178 58 66 190 745 95 72 619 120 92 72 190 60 104 321 81 85 126 201 257 72 73 74 80 73 115 489 91 1263 61 134 217 99 111 4986 1726.7000000000 104 4986 22 21 1725.9400000000 1727.6700000000 1.7300000000 257 8171 1.0000000000 1 1 1726.7000000000 79.2380952380 21 100 79.2380952380 False False 67 138 77 60 68 65 81 64 101 59 58 66 74 61 87 74 51 85 61 127 140 4987 1733.5600000000 104 4987 6 5 1733.2900000000 1734.0500000000 0.7600000000 259 1814 1.0000000000 3 4 1733.4200000000 100.0000000000 5 100 296.4000000000 False False 452 204 276 190 360 4988 1738.2500000000 104 4988 85 80 1737.5300000000 1738.8900000000 1.3600000000 260 8172 1.0000000000 1 1 1738.2500000000 165.3125000000 80 100 165.3125000000 False False 102 110 146 224 120 122 165 221 231 250 322 195 102 69 60 79 262 251 253 230 106 220 229 251 284 149 110 67 180 226 122 117 221 86 129 132 369 60 223 75 145 330 195 100 158 101 215 331 213 158 81 142 81 197 216 295 59 75 74 139 124 273 149 125 106 146 58 136 239 144 219 87 119 266 164 115 90 273 116 101 4989 1747.7600000000 104 4989 96 88 1747.2000000000 1749.4200000000 2.2200000000 265 1751 5.0000000000 1 1 1747.7600000000 334.5568181818 88 100 334.5568181818 False False 295 220 104 173 184 260 403 371 235 1358 128 276 439 183 373 334 175 237 623 283 243 110 328 322 527 1046 509 172 222 130 708 145 454 207 271 316 204 321 252 582 302 339 90 809 340 258 168 202 336 209 521 591 775 264 326 244 186 205 293 200 116 80 365 210 439 310 237 217 250 195 131 92 191 206 944 205 380 1579 223 242 186 400 189 206 70 677 405 315 4990 1754.9400000000 104 4990 79 71 1754.2000000000 1755.9400000000 1.7400000000 269 8173 1.0000000000 1 1 1754.9400000000 124.4788732394 71 100 124.4788732394 False False 294 112 71 84 184 218 91 123 82 105 111 323 75 52 71 141 82 58 82 80 71 150 110 67 80 73 124 171 138 94 230 84 71 233 62 117 182 115 91 71 126 324 131 80 158 64 135 122 85 262 174 106 114 137 108 117 155 61 89 144 69 82 250 98 162 105 93 101 111 95 207 4991 1767.0600000000 104 4991 6 5 1766.8900000000 1767.9200000000 1.0300000000 272 8174 1.0000000000 1 1 1767.0600000000 72.8000000000 5 40 72.8000000000 False False 81 51 110 55 67 4992 1776.7200000000 104 4992 26 22 1775.5800000000 1777.3300000000 1.7500000000 276 1645 11.0000000000 1 1 1776.7200000000 707.1363636363 22 100 707.1363636363 False False 52 62 53 3945 79 66 74 77 2105 1950 96 77 122 68 59 99 53 2729 76 3539 75 101 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 4993 1785.3200000000 104 4993 10 8 1784.9700000000 1786.3100000000 1.3400000000 278 1664 0.2777777777 25 36 1785.2200000000 153.0543796249 8 83 110.5000000000 False False 83 219 82 175 87 51 98 89 4994 1791.2000000000 104 4994 100 92 1790.0000000000 1793.3900000000 3.3900000000 280 2208 2.0000000000 1 3 1791.2000000000 1681.7872721835 92 100 370.1521739130 False False 433 121 260 162 252 934 71 104 195 3284 274 260 224 93 460 132 87 147 118 317 291 475 315 176 106 260 2165 287 269 189 402 2091 240 258 232 480 78 176 118 245 536 461 243 241 375 513 137 272 227 214 84 197 323 204 379 156 198 337 98 315 275 63 134 322 101 321 62 175 130 61 299 384 317 229 289 310 228 307 1698 178 183 2838 560 315 207 215 193 258 200 321 263 327 4995 1800.2200000000 104 4995 9 9 1799.7000000000 1800.4300000000 0.7300000000 283 2159 5.0000000000 1 1 1800.2200000000 184.0000000000 9 67 184.0000000000 False False 275 51 207 84 447 264 52 84 192 4996 1804.6300000000 104 4996 88 88 1803.1200000000 1805.8600000000 2.7400000000 284 2051 0.8278688524 85 122 1804.6200000000 575.6284337402 88 100 1877.1363636363 False False 3490 3528 1447 4262 677 2855 356 1262 2229 561 590 3186 366 1974 528 2183 4304 3432 539 4530 3884 1879 1686 748 1310 339 550 2839 468 1526 328 2894 1579 1664 4351 1597 2662 1037 2813 1337 3957 746 1100 1632 955 441 1732 1250 633 3360 1276 458 569 3922 1093 1856 3889 3830 3315 1615 793 1422 3473 311 662 4850 582 2801 3584 2611 2119 1491 1051 3019 203 3809 587 658 4156 196 3525 497 2854 471 1130 397 515 2002 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 4997 1813.6200000000 104 4997 88 88 1812.2000000000 1814.2600000000 2.0600000000 287 1851 0.5865384615 18 104 1813.6900000000 2231.8082071381 88 100 14565.5909090909 False False 10774 7468 7311 25368 25943 13394 25515 17173 14754 177 17807 24206 19533 11941 24855 1188 18508 26148 16948 18895 22623 9148 17612 17275 17198 187 16941 17067 23489 5245 131 9803 19355 721 23758 25781 6452 19156 7437 16639 9254 19476 5220 18975 16295 17404 10846 19636 25024 28587 16690 16012 16304 9832 23093 761 27738 22449 23023 938 3275 4291 9509 28962 24685 17899 24788 8982 7685 11551 7385 8456 445 9223 86 11324 27499 206 12169 22756 19188 18565 11449 17856 6116 15736 19436 769 4998 1815.6400000000 104 4998 8 8 1815.2200000000 1815.8100000000 0.5900000000 287 1893 5.3333333333 1 3 1816.3700000000 236.2927548977 8 83 21497.0000000000 False False 22620 20182 19936 20692 25761 24814 18506 19465 4999 1817.5500000000 104 4999 12 12 1817.0200000000 1817.8500000000 0.8300000000 287 1856 0.3823529411 24 68 1817.5300000000 2569.4634356637 12 67 11488.2500000000 False False 8953 14562 8331 2724 13193 12470 15456 9845 13095 13097 13584 12549 5000 1835.0900000000 104 5000 61 59 1834.4300000000 1835.7500000000 1.3200000000 294 1829 0.7282608695 92 92 1835.6200000000 371.8443987033 59 100 172.0000000000 False False 71 112 76 78 105 165 110 1493 89 136 62 59 69 122 78 75 99 106 188 670 230 83 57 578 57 198 58 158 61 81 266 63 139 172 77 58 244 103 57 232 163 94 84 99 101 187 105 95 64 119 76 248 86 1125 73 62 137 167 128 5001 1840.1200000000 104 5001 90 76 1839.3000000000 1841.1900000000 1.8900000000 296 2595 2.2307692307 11 13 1840.3300000000 503.0210843793 76 100 240.3157894736 False False 78 125 168 210 108 168 280 267 172 2172 81 253 255 142 75 195 174 206 179 202 83 154 144 265 738 275 204 153 79 659 78 254 109 233 400 86 86 133 644 90 277 154 175 86 213 140 127 390 279 168 164 93 109 152 225 476 79 98 153 178 231 167 107 85 266 143 129 1382 178 104 253 323 106 455 132 90 5002 1846.0600000000 104 5002 44 40 1845.2300000000 1846.5500000000 1.3200000000 299 8181 1.0000000000 1 1 1846.0600000000 101.3250000000 40 100 101.3250000000 False False 76 85 52 91 110 68 187 128 106 79 97 79 59 109 102 118 209 89 111 88 165 104 74 68 110 90 74 207 52 72 97 177 126 79 69 70 70 105 80 121 5003 1850.8700000000 104 5003 88 88 1850.4900000000 1851.8600000000 1.3700000000 301 2495 0.4640000000 7 125 1851.0500000000 79108.1135208430 88 100 13447.5454545455 False False 18345 3731 1668 1549 2325 6029 1737 6888 2295 21772 2939 602 21880 3130 3145 1903 350 548 59882 33985 681 2552 8455 4625 29240 16793 19835 569 789 3782 11386 1163 98164 1585 714 84713 13541 4570 2202 99068 1808 67478 1089 78799 6359 2965 2172 6927 1596 505 17093 69175 38682 2748 4025 2595 717 832 2832 2033 1763 882 2872 1811 2600 51332 1393 4102 1992 2762 2362 1504 951 4147 13623 22139 1650 24247 3733 635 548 47265 16126 1550 1429 55957 2976 1473 5004 1856.3200000000 104 5004 27 26 1855.8800000000 1856.7800000000 0.9000000000 303 8180 0.7500000000 2 4 1856.4300000000 260.3475734876 26 100 133.7692307692 False False 147 69 230 293 57 72 238 152 106 139 96 98 53 72 255 211 67 183 114 71 180 105 146 55 123 146 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 5005 1860.2800000000 104 5005 88 88 1859.9800000000 1861.0300000000 1.0500000000 304 2385 0.4844720496 7 161 1860.5200000000 43635.2349617862 88 100 9056.7045454545 False False 12383 2301 969 1062 1440 3876 993 4082 1298 14005 1780 385 14533 1949 1991 1211 169 316 43818 22284 388 1585 6355 2999 20369 10725 13050 336 500 2501 6941 709 67779 975 382 57089 9358 3306 1341 65544 1081 45610 717 56920 4260 2119 1396 4305 955 278 10990 44827 29250 1771 2887 1727 451 476 1585 1318 1058 520 1824 1079 1661 35649 976 2504 1185 1768 1461 924 597 2603 8788 14596 976 15602 2330 324 308 31434 10937 1122 867 37109 1847 941 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 5006 1865.8600000000 104 5006 9 8 1865.7400000000 1867.0200000000 1.2800000000 305 2318 0.8727272727 12 110 1865.8400000000 675.7547383362 8 100 3565.0000000000 False False 87 6717 5849 3296 53 55 4545 7918 5007 1871.0400000000 104 5007 31 26 1870.3500000000 1872.2300000000 1.8800000000 307 2302 13.0000000000 1 1 1871.0400000000 355.7692307692 26 100 355.7692307692 False False 98 56 1652 117 94 81 1292 64 869 100 58 101 74 103 61 77 189 92 56 128 1487 79 2018 100 64 140 5008 1876.9100000000 104 5008 91 87 1875.8600000000 1877.6400000000 1.7800000000 308 3218 17.0000000000 1 1 1876.9100000000 2463.0459770114 87 100 2463.0459770114 False False 2058 594 451 320 460 1384 1050 1460 592 7667 386 816 3274 340 409 517 333 479 8297 5465 350 286 1088 1457 4131 5216 3315 286 411 623 3545 447 16599 628 474 14242 1772 624 411 17101 552 11812 88 10216 831 406 249 1642 292 214 2556 9790 3995 278 895 847 333 410 562 607 306 139 577 1024 495 9871 214 832 416 470 593 209 145 1335 5249 4146 1174 8522 1074 609 315 7717 2499 199 8749 523 950 5009 1881.7900000000 104 5009 49 44 1880.0600000000 1882.4400000000 2.3800000000 311 3097 14.0000000000 1 1 1881.7900000000 709.0909090909 44 100 709.0909090909 False False 1327 88 65 302 171 345 1246 105 2860 2083 64 366 304 813 86 358 97 125 63 1068 245 409 468 319 167 431 2524 2833 90 167 223 2597 73 160 154 1684 219 57 1921 1142 254 125 2871 131 5010 1883.8000000000 104 5010 10 10 1883.3000000000 1884.0100000000 0.7100000000 311 3096 10.5000000000 1 2 1883.9000000000 122.4254474943 10 100 323.5000000000 False False 623 168 468 297 68 313 94 502 606 96 5011 1893.4400000000 104 5011 24 23 1892.9900000000 1894.0300000000 1.0400000000 313 3325 7.0000000000 1 1 1893.4400000000 161.1304347826 23 83 161.1304347826 False False 368 101 107 151 139 95 85 132 171 192 87 79 62 63 688 145 579 59 61 67 78 126 71 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 5012 1897.1800000000 104 5012 68 64 1896.5300000000 1897.8300000000 1.3000000000 314 3345 0.5263157894 9 38 1897.2500000000 2793.1292055117 64 100 670.4375000000 False False 430 130 103 87 217 178 278 126 1585 90 764 102 93 92 1898 1200 93 149 242 892 1126 726 93 126 756 90 3392 188 2877 378 81 3413 2559 1967 142 85 353 71 532 2076 713 139 149 163 171 91 289 92 2193 186 84 101 284 1114 938 184 1682 173 108 1681 598 1765 87 143 5013 1900.1200000000 104 5013 11 11 1899.5700000000 1900.6000000000 1.0300000000 314 8179 1.0000000000 1 1 1900.1200000000 73.1818181818 11 33 73.1818181818 False False 116 85 89 57 69 64 65 59 71 68 62 5014 1905.7800000000 104 5014 42 32 1903.5800000000 1910.0500000000 6.4700000000 315 8178 0.4000000000 4 5 1905.4400000000 126.2415475855 32 100 100.6562500000 False False 97 107 70 184 67 78 108 96 53 203 68 91 56 85 54 122 60 51 53 193 64 60 65 75 71 72 60 444 190 89 76 59 5015 1917.0200000000 104 5015 17 16 1914.8700000000 1917.7300000000 2.8600000000 316 2678 0.5294117647 12 17 1918.0500000000 466.7595105566 16 100 408.5625000000 False False 97 1298 247 52 120 55 884 651 69 172 55 139 237 93 898 1470 5016 1921.0400000000 104 5016 65 58 1920.1200000000 1921.9400000000 1.8200000000 316 2716 4.0000000000 1 1 1921.0400000000 236.0000000000 58 100 236.0000000000 False False 619 227 134 114 78 66 207 98 146 188 511 225 74 70 172 116 344 209 65 176 477 266 340 229 428 95 281 1827 144 100 87 92 147 494 1936 88 152 104 78 53 190 89 88 250 182 82 89 82 60 73 83 134 295 117 104 343 103 67 5017 1927.8800000000 104 5017 26 26 1927.4600000000 1928.4900000000 1.0300000000 322 2783 1.0000000000 6 8 1927.8800000000 111.6474461460 26 100 152.5384615384 False False 301 80 99 68 54 63 129 107 122 126 62 75 156 70 157 103 135 120 646 56 160 675 85 154 77 86 5018 1932.6800000000 104 5018 52 46 1931.9000000000 1933.7400000000 1.8400000000 323 2969 0.2000000000 9 20 1932.6400000000 227.3726063436 46 100 105.1086956521 False False 115 73 67 57 246 80 86 112 80 87 81 67 71 82 105 75 74 113 127 78 77 86 173 123 93 83 179 97 117 160 119 138 133 168 96 136 70 118 115 84 71 64 152 99 127 81 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 5019 1940.1600000000 104 5019 88 88 1939.4200000000 1940.7500000000 1.3300000000 326 2818 0.8405797101 31 69 1940.1600000000 785.1357753849 88 100 3465.7159090909 False False 1132 922 982 6019 2611 2342 3390 5203 1518 622 6925 6825 3053 1712 3382 474 1208 7712 7809 2047 1796 1586 5891 4856 8172 637 10088 1187 1568 1025 161 1112 10749 240 1874 8527 664 5413 921 15514 950 7434 850 9212 11624 7280 1950 6446 3415 4779 10546 5928 6636 1179 4354 279 4254 1623 8003 454 490 654 987 1854 4093 1769 3400 1130 943 2702 976 1200 135 2468 171 1303 3037 576 2436 1292 1755 4946 1334 6516 1138 7652 4736 225 5020 1946.4200000000 104 5020 52 46 1943.9500000000 1947.2300000000 3.2800000000 327 3007 0.4166666666 5 12 1946.2300000000 452.5891199305 46 100 190.3260869565 False False 69 65 412 82 158 436 257 874 112 140 66 503 131 162 111 81 67 307 105 98 208 73 56 74 301 185 81 113 704 95 68 58 366 145 357 202 76 86 62 86 252 506 64 141 94 66 5021 1950.3600000000 104 5021 23 23 1949.6200000000 1950.7400000000 1.1200000000 328 2991 0.2000000000 1 15 1950.2400000000 191.4767911611 23 67 109.5217391304 False False 138 251 73 62 141 83 72 53 199 78 170 69 100 144 216 63 120 62 96 60 65 138 66 5022 1959.9000000000 104 5022 76 70 1959.0200000000 1960.8900000000 1.8700000000 332 5946 3.0000000000 1 1 1959.9000000000 159.3571428571 70 100 159.3571428571 False False 77 72 258 65 178 86 77 123 529 543 194 70 118 140 152 566 62 147 174 112 129 203 108 74 64 133 149 101 96 141 86 194 54 105 114 59 112 816 486 118 73 83 209 86 65 394 118 142 180 128 112 104 131 100 85 148 129 103 134 121 80 70 231 81 80 126 526 77 98 56 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 5023 1978.6000000000 104 5023 85 81 1977.9200000000 1979.4500000000 1.5300000000 336 3716 0.7500000000 21 24 1978.6200000000 123.0179512051 81 100 248.4691358024 False False 167 272 175 374 128 260 188 301 256 261 503 221 151 144 87 257 374 318 284 505 135 326 301 536 321 349 89 107 167 514 83 329 451 130 148 214 821 218 383 66 403 385 176 110 265 147 317 351 331 261 264 198 100 291 459 412 83 125 78 206 151 214 339 65 197 255 184 154 149 227 200 137 315 77 391 292 133 121 381 188 80 5024 1984.1200000000 104 5024 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 26 156 1984.1200000000 3416.9502638420 5 100 4865.2000000000 False False 6416 4585 2902 3126 7297 5025 1987.4200000000 104 5025 52 46 1986.2600000000 1989.2200000000 2.9600000000 338 3746 0.3750000000 2 16 1987.4100000000 367.0404726422 46 100 171.8478260869 False False 144 95 169 184 216 129 144 98 54 143 381 213 212 245 267 84 220 61 110 217 255 159 189 330 191 55 167 122 137 257 312 380 125 112 147 91 135 67 200 55 58 63 206 214 304 188 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 5026 1997.3500000000 104 5026 86 86 1996.8500000000 1998.9000000000 2.0500000000 341 3840 0.9240506329 57 79 1997.3400000000 198.0683093254 86 100 462.8255813953 False False 120 255 516 1025 582 505 218 655 706 645 523 1792 537 200 401 383 1380 512 339 853 308 625 704 559 398 674 603 184 201 297 517 526 90 434 453 89 231 263 1053 168 407 133 266 777 427 196 611 516 851 871 424 399 219 361 748 849 1254 56 184 111 135 533 574 448 170 573 214 248 345 193 67 511 549 363 254 588 792 226 503 428 164 178 188 803 517 55 5027 2003.3000000000 104 5027 7 7 2002.8500000000 2003.5900000000 0.7400000000 344 3911 0.3125000000 10 16 2003.1400000000 154.1153094209 7 100 106.5714285714 False False 69 156 121 151 94 72 83 5028 2014.2000000000 104 5028 5 5 2013.7400000000 2014.6000000000 0.8600000000 347 8186 0.4000000000 6 10 2013.9800000000 131.8471677148 5 100 144.6000000000 False False 174 149 94 83 223 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5029 2079.0900000000 104 5029 88 88 2078.5100000000 2080.3200000000 1.8100000000 374 3443 0.7272727272 15 99 2079.0900000000 1777.5154044499 88 100 8821.4886363636 False False 4817 3800 13641 5917 20628 27520 6156 9527 26206 20596 6814 8399 4830 4242 24581 1943 5279 8769 10419 6868 6494 2796 9305 6868 8747 19572 10596 3916 2166 10065 19755 6351 11342 825 5615 10483 3224 7668 3022 17026 4075 7415 1786 9896 13180 5833 3323 7117 26364 4572 11210 8448 10802 4532 6063 1227 4593 5482 7108 1480 13001 3497 4029 2563 27682 7274 25421 20611 3153 5835 4926 2341 611 5914 6760 4685 8464 24774 9265 2060 4427 7713 3199 5253 1614 11771 27114 1040 5030 2091.6500000000 104 5030 89 83 2091.0900000000 2093.1500000000 2.0600000000 378 3633 5.0000000000 1 1 2091.6500000000 222.6867469879 83 100 222.6867469879 False False 221 198 177 153 190 279 254 307 326 160 103 169 383 185 187 66 135 177 457 414 197 126 141 244 439 73 557 139 125 91 82 117 487 93 171 412 150 84 147 756 121 441 66 369 181 104 96 285 190 99 537 454 309 163 172 68 121 172 256 83 129 52 157 252 293 395 278 191 135 80 63 178 318 217 150 202 99 143 437 217 690 244 104 5031 2098.5400000000 104 5031 5 5 2098.1000000000 2098.6200000000 0.5200000000 380 3645 0.6307692307 36 65 2098.4600000000 214.5880737158 5 100 272.4000000000 False False 295 236 178 221 432 5032 2113.7700000000 104 5032 18 14 2111.5800000000 2114.7200000000 3.1400000000 384 8185 1.0000000000 1 1 2113.7700000000 77.1428571428 14 100 77.1428571428 False False 70 61 63 63 62 90 52 113 98 149 76 71 53 59 5033 2120.7400000000 104 5033 7 7 2120.0400000000 2120.9400000000 0.9000000000 386 6337 0.5714285714 3 7 2120.7200000000 121.4596998542 7 100 158.5714285714 False False 97 66 226 212 232 155 122 5034 2136.2000000000 104 5034 69 66 2134.5200000000 2136.8300000000 2.3100000000 394 4418 0.7804878048 28 41 2136.3300000000 907.4362402210 66 100 273.9393939393 False False 244 314 436 92 242 129 117 201 518 241 107 59 372 495 370 172 397 177 215 577 104 359 274 81 128 580 428 469 101 107 329 835 412 460 562 372 231 117 213 349 365 351 399 385 146 357 371 473 336 208 81 326 72 61 78 110 97 174 176 85 307 287 111 194 437 107 5035 2142.2900000000 104 5035 72 72 2141.5300000000 2144.3400000000 2.8100000000 395 4300 0.9328859060 23 149 2142.3100000000 10088.4624953678 72 100 9084.9166666666 False False 1986 12720 2267 21390 1794 4416 10084 7131 3524 25577 3418 1830 3569 16975 23966 6816 2938 18023 1002 5665 6725 26960 6365 12388 1976 3264 26399 21368 21217 1349 3157 13096 30575 16927 22140 666 24615 7036 3851 1118 9689 2861 16659 6169 5934 7624 17195 7114 16965 17951 21699 2061 1467 16440 4449 3068 3067 4854 14187 2076 509 1076 4631 2592 885 13919 4528 1365 3198 602 7415 5582 5036 2150.6300000000 104 5036 7 6 2150.2900000000 2151.2100000000 0.9200000000 398 8184 1.0000000000 1 1 2150.6300000000 71.5000000000 6 83 71.5000000000 False False 65 70 90 75 65 64 5037 2159.1400000000 104 5037 37 28 2158.2100000000 2159.8900000000 1.6800000000 400 4285 6.0000000000 1 1 2159.1400000000 123.1071428571 28 100 123.1071428571 False False 87 78 62 72 165 65 310 142 86 81 75 71 78 100 124 68 67 228 351 58 78 83 155 117 198 77 62 309 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 5038 2171.6900000000 104 5038 51 44 2170.8700000000 2173.1200000000 2.2500000000 401 4250 0.6000000000 8 10 2171.6800000000 100.0000000000 44 100 146.4090909090 False False 86 121 75 169 69 306 76 92 107 110 63 105 90 103 128 211 82 523 101 124 131 67 81 553 519 110 106 91 465 107 107 118 68 124 87 96 81 81 68 83 299 65 86 108 5039 2181.1100000000 104 5039 25 23 2180.6000000000 2181.9400000000 1.3400000000 402 4504 0.2941176470 7 17 2181.1900000000 157.1349079930 23 100 89.9130434782 False False 69 71 131 108 110 93 62 65 50 167 83 90 120 73 64 126 94 106 74 53 89 64 106 5040 2200.1400000000 104 5040 65 52 2199.3200000000 2201.1900000000 1.8700000000 411 8183 1.0000000000 1 1 2200.1400000000 81.3653846153 52 83 81.3653846153 False False 79 51 106 74 72 83 91 71 81 60 90 85 102 59 59 53 91 80 62 64 51 57 79 129 102 66 76 121 71 64 60 72 100 130 140 75 72 75 65 69 88 88 61 61 73 104 81 121 80 71 60 156 5041 2224.8200000000 104 5041 20 18 2224.2800000000 2225.7600000000 1.4800000000 420 4493 8.0000000000 1 1 2224.8200000000 85.5555555555 18 83 85.5555555555 False False 69 54 115 100 85 60 127 58 71 110 66 96 88 100 63 63 68 147 5042 2231.8400000000 104 5042 5 5 2231.5400000000 2231.9800000000 0.4400000000 423 4478 0.7500000000 4 4 2231.7700000000 100.0000000000 5 67 73.4000000000 False False 71 60 90 59 87 5043 2244.8500000000 104 5043 74 72 2244.3500000000 2245.7100000000 1.3600000000 427 3953 0.8695652173 44 92 2244.8500000000 2568.4017827324 72 100 689.4027777777 False False 347 499 466 2035 297 711 831 1009 416 1851 511 247 625 1154 1859 732 458 1386 169 953 555 1009 583 962 250 287 879 1573 752 225 402 402 1553 501 738 120 886 761 433 134 739 371 1621 708 561 735 610 366 1624 1457 2334 234 117 493 529 520 341 646 482 500 199 113 236 542 402 1000 503 258 334 88 780 633 5044 2265.6000000000 104 5044 25 20 2264.9000000000 2266.8300000000 1.9300000000 432 3928 0.2500000000 18 24 2265.4400000000 202.7937382975 20 100 107.1500000000 False False 96 97 81 172 62 76 139 67 57 80 144 74 121 112 126 75 259 110 75 120 5045 2273.1200000000 104 5045 30 27 2272.0900000000 2274.3100000000 2.2200000000 435 5507 0.1904761904 11 21 2273.1400000000 220.6205999974 27 100 98.2222222222 False False 73 80 128 74 72 72 71 74 88 207 61 66 114 72 64 232 165 98 64 203 65 88 61 65 68 127 100 5046 2286.4900000000 104 5046 73 66 2284.6200000000 2289.7500000000 5.1300000000 438 4067 0.9178082191 20 146 2286.2100000000 2817.9966797659 66 100 11603.5454545455 False False 13010 7959 11404 11344 166 18201 16020 20032 9762 8712 14358 23039 18282 9760 5065 13858 11021 23124 150 22475 6530 76 2401 20385 12259 15844 8108 9113 8216 25854 11037 16940 3151 19912 23722 19574 5536 7973 10203 23677 24294 24613 11128 4050 9435 9704 13199 66 1916 9822 18518 9031 5665 2992 5619 4908 150 16291 429 6026 7737 23319 7901 16438 2521 21809 5047 2291.4100000000 104 5047 78 77 2290.5400000000 2295.0400000000 4.5000000000 438 4062 0.8023255813 24 86 2291.2600000000 7305.4732612316 77 100 1788.3246753246 False False 2151 831 1181 114 125 1225 99 2438 1804 4684 1033 80 125 835 1509 9642 3525 931 505 1502 1188 3418 4805 633 89 72 270 2663 61 1251 2107 1453 961 919 5810 1179 2079 363 2483 5369 2875 552 821 75 1019 4537 8092 10579 1187 427 87 986 1032 1311 74 194 1039 99 81 3744 956 622 291 518 63 428 2856 89 596 82 755 5858 1356 2070 283 10424 131 5048 2301.7000000000 104 5048 59 52 2300.1800000000 2302.5800000000 2.4000000000 440 4668 15.0000000000 2 2 2301.7600000000 100.0000000000 52 100 333.0000000000 False False 467 75 102 85 145 147 138 888 64 86 98 1698 771 75 63 86 88 214 100 248 59 200 79 138 314 65 82 323 99 167 193 297 179 86 78 249 1404 1966 76 70 71 106 79 758 57 139 706 123 1217 308 116 1874 5049 2306.6900000000 104 5049 13 5 2304.5700000000 2309.0100000000 4.4400000000 442 8182 1.0000000000 1 1 2306.6900000000 186.2000000000 5 100 186.2000000000 False False 227 183 113 103 305 5050 2341.9300000000 104 5050 5 5 2341.7600000000 2342.0900000000 0.3300000000 457 4621 0.8333333333 23 48 2341.8200000000 383.9034003767 5 100 512.6000000000 False False 623 507 286 401 746 5051 2352.1500000000 104 5051 31 28 2350.9100000000 2353.8500000000 2.9400000000 462 5609 0.2142857142 17 28 2352.9600000000 604.9630300507 28 100 133.8214285714 False False 411 102 57 87 144 101 81 303 129 178 89 79 76 61 161 90 91 147 85 103 92 71 239 64 389 118 55 144 5052 2359.5000000000 104 5052 83 83 2359.0900000000 2360.1500000000 1.0600000000 463 4760 0.8135593220 21 59 2359.5600000000 368.7552232596 83 100 584.7228915662 False False 868 259 276 855 256 762 485 838 663 408 807 1108 370 482 675 914 855 1132 869 851 188 1216 657 711 530 568 352 438 289 590 305 862 375 480 693 274 1054 406 497 163 688 925 370 209 560 325 456 746 1005 1682 559 550 459 618 688 737 508 309 311 433 567 341 873 291 463 375 632 350 281 289 613 605 455 681 409 460 967 404 292 96 1517 435 617 5053 2369.0600000000 104 5053 5 5 2369.0000000000 2369.2900000000 0.2900000000 466 4738 0.7195121951 80 82 2369.3500000000 108.7559078533 5 100 168.8000000000 False False 209 145 117 70 303 5054 2408.5700000000 104 5054 5 5 2408.2800000000 2408.9800000000 0.7000000000 481 4540 1.5000000000 1 2 2408.7000000000 101.8168882908 5 100 503.2000000000 False False 587 556 274 327 772 5055 2411.7200000000 104 5055 47 46 2410.7300000000 2412.4200000000 1.6900000000 481 6202 2.0000000000 1 1 2411.7200000000 98.4782608695 46 100 98.4782608695 False False 65 104 106 104 142 88 67 66 134 128 75 99 79 84 102 179 63 104 72 64 52 136 115 77 207 102 74 58 107 146 140 157 79 79 98 129 59 75 77 78 69 80 98 103 138 72 5056 2414.4000000000 104 5056 5 5 2414.1100000000 2414.8100000000 0.7000000000 481 8199 1.0000000000 1 1 2414.4000000000 113.0000000000 5 100 113.0000000000 False False 167 65 94 85 154 5057 2458.2300000000 104 5057 9 7 2457.4100000000 2459.2300000000 1.8200000000 492 5592 0.7500000000 2 4 2458.3100000000 250.0008020813 7 100 362.5714285714 False False 422 62 527 395 63 337 732 5058 2481.1400000000 104 5058 38 31 2480.3400000000 2482.2200000000 1.8800000000 501 8197 1.0000000000 1 1 2481.1400000000 85.3870967741 31 100 85.3870967741 False False 66 60 86 84 80 88 78 83 71 90 91 78 128 79 87 75 136 71 68 73 128 109 108 57 76 97 70 92 62 106 70 5059 2497.0000000000 104 5059 8 7 2496.2700000000 2497.6100000000 1.3400000000 506 8198 1.0000000000 1 1 2497.0000000000 106.8571428571 7 83 106.8571428571 False False 75 120 77 88 123 179 86 5060 2604.7500000000 104 5060 67 57 2603.0900000000 2606.0200000000 2.9300000000 530 8200 1.0000000000 1 1 2604.7500000000 98.9824561403 57 83 98.9824561403 False False 114 78 151 112 90 104 157 175 123 70 80 121 67 87 127 76 77 136 82 77 72 76 136 113 71 62 154 171 87 85 170 66 63 139 149 80 51 80 94 85 75 67 79 85 64 61 89 58 68 59 69 155 152 159 73 71 150 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 5061 2621.2200000000 104 5061 88 88 2619.3100000000 2622.6800000000 3.3700000000 531 5012 0.6558441558 18 154 2621.2200000000 10298.2234273839 88 100 27848.6818181818 False False 25868 22435 13699 35372 25743 38822 41113 39630 32942 4526 42800 30531 35792 28053 38546 15863 17986 41019 45139 36139 28137 14440 44785 41382 44072 3021 41493 15782 27507 20874 2250 12123 46257 7151 27793 45785 16253 37402 15060 34252 26339 47441 8716 43233 35481 44599 16355 37580 32222 33038 37688 45590 44070 24426 31953 9749 44301 24115 35135 11569 11670 13006 19680 39414 44468 37970 36869 28968 15239 20862 16203 12373 4285 20396 3056 29728 44003 6373 32176 27475 22372 40093 15102 37808 7508 44704 38226 9220 5062 2668.1400000000 104 5062 16 16 2667.7200000000 2668.9600000000 1.2400000000 546 4936 0.4166666666 26 60 2668.1800000000 322.3330240069 16 100 184.6250000000 False False 254 183 135 221 101 75 114 256 58 70 85 341 474 76 427 84 5063 2692.3900000000 104 5063 11 11 2691.7900000000 2693.6100000000 1.8200000000 554 6168 0.1875000000 10 16 2692.3900000000 162.1684097645 11 83 96.5454545454 False False 71 53 69 88 84 62 93 130 114 234 64 5064 2700.8400000000 104 5064 8 8 2699.7800000000 2701.7800000000 2.0000000000 556 4882 0.2500000000 3 12 2700.9600000000 171.5031788488 8 50 170.1250000000 False False 69 389 63 70 86 71 88 525 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 5065 2716.5000000000 104 5065 5 5 2716.3100000000 2716.8200000000 0.5100000000 561 4902 0.8550724637 27 138 2716.5000000000 1203.4718800245 5 100 1203.0000000000 False False 1162 770 971 590 2522 5066 2721.8200000000 104 5066 72 64 2720.8300000000 2722.5900000000 1.7600000000 562 4860 33.0000000000 1 1 2721.8200000000 326.8906250000 64 100 326.8906250000 False False 85 58 185 64 115 162 145 78 2835 97 156 59 99 103 184 91 116 122 169 262 1840 261 92 86 1547 317 103 260 77 79 468 95 240 304 253 141 95 104 155 259 74 77 127 80 64 136 102 149 62 92 72 135 122 109 1921 87 4967 55 59 62 63 144 129 72 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 5067 2733.5800000000 104 5067 16 15 2732.8400000000 2734.4200000000 1.5800000000 565 4805 0.3170731707 12 41 2733.5600000000 331.8478328732 15 100 180.2666666666 False False 150 173 121 133 344 63 84 75 133 324 370 96 170 192 276 5068 2742.4400000000 104 5068 5 5 2741.8600000000 2742.7600000000 0.9000000000 567 4866 0.7727272727 25 44 2742.4400000000 386.3545665047 5 100 402.2000000000 False False 396 278 303 219 815 5069 2789.6800000000 104 5069 77 67 2787.1000000000 2792.6500000000 5.5500000000 576 5253 0.2500000000 4 12 2789.2800000000 291.9572085136 67 100 143.1641791044 False False 217 91 65 265 189 137 126 357 299 65 153 168 165 143 76 149 193 76 172 219 72 89 143 87 105 225 63 56 161 71 109 308 263 69 141 99 313 53 72 75 64 76 221 267 135 160 136 86 78 95 133 67 110 196 117 113 106 81 120 63 319 263 156 133 268 63 67 5070 2799.6400000000 104 5070 10 10 2799.1400000000 2800.5200000000 1.3800000000 578 8196 1.0000000000 2 2 2799.7100000000 100.0000000000 10 33 59.8000000000 False False 54 63 69 62 59 50 59 60 58 64 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 5071 2808.6100000000 104 5071 19 15 2806.7600000000 2810.7700000000 4.0100000000 579 5267 0.7272727272 37 55 2807.0300000000 279.5538930450 15 100 329.3333333333 False False 71 1141 63 61 66 520 491 64 146 75 82 60 76 581 1443 5072 2833.1500000000 104 5072 5 5 2832.8900000000 2833.3600000000 0.4700000000 585 5158 0.8395061728 34 162 2833.0900000000 1842.9234048504 5 100 2826.8000000000 False False 2867 1455 2161 1451 6200 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 5073 2866.1100000000 104 5073 5 5 2865.9200000000 2866.8800000000 0.9600000000 593 5203 0.7200000000 24 75 2866.2700000000 573.2727820408 5 100 678.4000000000 False False 650 379 490 384 1489 5074 2963.2600000000 104 5074 8 7 2962.5600000000 2963.7300000000 1.1700000000 612 8192 1.0000000000 1 1 2963.2600000000 80.1428571428 7 67 80.1428571428 False False 89 80 64 58 86 104 80 5075 3085.5500000000 104 5075 60 57 3084.2600000000 3088.0000000000 3.7400000000 638 5227 0.2105263157 2 19 3085.3200000000 307.2749681367 57 100 136.3333333333 False False 187 72 64 96 170 297 97 120 225 156 109 226 146 113 199 221 277 64 158 98 91 56 72 86 121 231 62 55 101 62 62 136 99 96 177 201 87 162 251 280 133 181 135 80 276 73 93 57 64 168 95 105 162 63 224 130 149 5076 3346.4300000000 104 5076 49 45 3344.1000000000 3348.6100000000 4.5100000000 697 5132 0.2878787878 27 66 3346.2800000000 1001.5782455165 45 100 284.2222222222 False False 59 250 208 80 67 134 1160 397 294 76 190 216 590 88 252 79 78 308 159 660 67 181 84 157 96 71 273 129 94 315 115 564 638 213 299 362 72 166 462 2111 153 219 67 462 75 5077 984.4500000000 105 5077 26 26 984.0600000000 984.9900000000 0.9300000000 1 8195 1.0000000000 1 1 984.4500000000 157.6538461538 26 67 157.6538461538 False False 158 232 86 147 132 207 126 159 172 133 141 126 192 170 127 75 132 176 171 138 174 183 337 151 58 196 5078 988.8400000000 105 5078 49 45 988.0700000000 990.0700000000 2.0000000000 1 8194 1.0000000000 1 1 988.8400000000 149.4000000000 45 100 149.4000000000 False False 173 153 144 149 228 131 56 210 131 112 68 183 249 103 224 52 125 103 76 74 120 190 94 162 74 159 239 184 180 74 113 114 169 240 147 184 187 61 86 213 173 167 141 344 164 5079 999.3000000000 105 5079 49 38 998.2000000000 1000.1300000000 1.9300000000 6 8193 1.0000000000 1 1 999.3000000000 73.4210526315 38 67 73.4210526315 False False 60 94 53 71 86 102 64 89 67 106 78 56 82 66 56 61 80 83 144 60 80 66 60 64 69 61 77 82 61 65 61 88 60 63 67 66 83 59 5080 1015.4000000000 105 5080 121 90 1013.9100000000 1018.7600000000 4.8500000000 10 8190 1.0000000000 1 1 1015.4000000000 131.8777777777 90 100 131.8777777777 False False 98 130 140 87 82 238 91 64 494 140 185 92 71 67 92 56 123 265 92 116 87 75 144 66 269 139 149 128 96 431 111 138 84 117 81 151 100 72 146 69 148 161 112 170 73 113 129 102 73 71 136 130 119 123 90 160 81 150 86 76 186 61 84 59 70 159 92 139 94 170 129 109 161 71 74 123 287 98 153 725 61 108 79 127 91 99 71 194 90 226 5081 1030.8500000000 105 5081 94 94 1030.1500000000 1031.4700000000 1.3200000000 15 16 5.0000000000 1 1 1030.8500000000 291.6595744680 94 100 291.6595744680 False False 192 248 220 249 353 188 329 269 411 166 287 565 147 424 235 286 364 506 401 493 372 224 357 187 237 227 291 218 365 357 361 117 219 387 131 245 184 299 91 115 363 380 200 381 379 182 113 144 429 367 221 151 161 386 339 279 163 225 396 120 266 295 237 268 352 338 385 152 200 397 373 352 94 302 262 242 405 628 226 372 187 223 981 134 352 415 153 451 246 315 150 453 152 362 5082 1044.4000000000 105 5082 7 7 1044.1200000000 1044.7200000000 0.6000000000 20 8189 1.0000000000 1 1 1044.4000000000 63.4285714285 7 33 63.4285714285 False False 56 60 61 68 73 57 69 5083 1047.9300000000 105 5083 95 94 1046.4500000000 1050.2800000000 3.8300000000 20 8188 1.0000000000 2 2 1047.7100000000 100.0000000000 94 100 391.7340425531 False False 368 332 456 463 397 647 598 459 524 150 336 576 354 475 332 424 570 370 475 610 547 448 336 613 504 114 416 415 447 359 390 317 361 337 143 385 389 309 343 382 547 603 319 355 490 89 390 103 400 394 331 115 337 326 604 530 376 425 327 61 380 564 333 429 359 332 624 147 379 306 591 287 95 601 394 368 346 465 473 307 252 321 528 267 629 360 140 330 424 414 405 516 413 451 5084 1060.7200000000 105 5084 5 5 1060.5100000000 1060.8000000000 0.2900000000 21 39 5.0000000000 1 2 1060.7600000000 119.6630654139 5 100 351.0000000000 False False 360 335 346 242 472 5085 1065.3600000000 105 5085 57 52 1063.8000000000 1067.1500000000 3.3500000000 21 8191 1.0000000000 1 1 1065.3600000000 79.5961538461 52 100 79.5961538461 False False 72 65 72 90 73 65 112 56 77 57 65 53 81 69 92 100 66 66 65 130 76 91 86 106 68 79 86 90 72 90 77 67 56 79 75 80 78 81 90 59 71 96 70 95 69 77 168 93 87 61 63 77 5086 1075.3800000000 105 5086 37 32 1074.4200000000 1078.1000000000 3.6800000000 24 7175 0.5000000000 4 4 1075.2400000000 100.0000000000 32 67 97.7500000000 False False 98 90 95 125 157 79 56 108 105 96 68 67 60 105 94 175 127 63 62 109 100 141 122 112 91 115 114 77 72 58 68 119 5087 1084.7000000000 105 5087 92 88 1083.8000000000 1085.2600000000 1.4600000000 27 7172 1.0000000000 2 2 1084.6800000000 100.0000000000 88 100 194.7954545454 False False 191 227 174 239 227 218 188 278 230 209 249 234 115 231 136 119 325 305 173 186 113 273 222 310 94 246 174 233 145 138 293 124 181 177 125 198 201 304 168 165 73 252 263 175 92 105 219 229 123 245 278 261 280 246 205 148 65 260 160 241 132 142 89 215 248 243 225 252 93 227 181 159 102 78 132 172 193 269 160 197 176 263 156 195 95 269 222 199 5088 1089.2200000000 105 5088 104 91 1086.2000000000 1092.8400000000 6.6400000000 27 54 0.4000000000 5 15 1091.5900000000 1014.1561730958 91 100 437.8021978021 False False 386 321 290 308 350 782 587 794 714 1250 294 665 307 407 162 625 477 537 725 737 593 197 546 671 454 172 601 560 336 181 320 745 281 438 304 285 348 282 434 389 665 634 288 172 310 562 225 76 287 378 197 110 296 458 623 627 388 287 273 385 547 388 283 199 283 585 309 644 732 300 388 359 354 248 373 270 432 602 506 604 1385 705 249 418 438 319 264 171 698 374 317 5089 1103.6900000000 105 5089 92 90 1102.6200000000 1104.3200000000 1.7000000000 30 90 25.0000000000 1 1 1103.6900000000 229.4666666666 90 100 229.4666666666 False False 176 208 112 138 105 321 157 120 255 281 161 162 86 289 177 397 253 165 124 267 300 226 199 211 139 300 192 124 156 138 337 294 346 129 244 98 210 200 200 330 62 317 166 241 207 295 450 149 115 278 156 120 135 212 182 252 350 126 248 295 336 429 324 302 77 168 163 196 279 210 382 182 394 511 351 417 192 205 223 411 325 156 219 86 180 254 317 83 129 468 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 5090 1111.4800000000 105 5090 6 6 1110.7900000000 1112.0100000000 1.2200000000 32 92 0.5555555555 9 18 1111.4800000000 223.7384584274 6 100 240.5000000000 False False 429 52 124 212 182 444 5091 1119.9000000000 105 5091 8 8 1119.3300000000 1120.0800000000 0.7500000000 34 6857 0.2857142857 7 7 1119.6500000000 100.0000000000 8 100 110.3750000000 False False 80 239 67 141 164 55 76 61 5092 1123.2000000000 105 5092 13 12 1122.2900000000 1124.5500000000 2.2600000000 34 6811 1.5000000000 2 2 1123.1500000000 100.0000000000 12 40 91.0000000000 False False 123 105 99 55 60 104 140 77 79 77 95 78 5093 1131.4800000000 105 5093 87 83 1130.7700000000 1133.2700000000 2.5000000000 36 6469 0.7500000000 19 20 1131.4700000000 103.9507984479 83 100 369.9638554216 False False 407 361 374 308 536 258 70 141 464 130 425 320 532 257 147 137 192 512 375 52 59 890 626 312 570 777 596 313 332 579 315 285 289 226 106 687 134 169 740 415 116 522 606 78 62 523 394 627 670 87 164 145 590 326 411 444 679 758 302 108 276 650 335 239 378 350 410 300 256 724 370 61 123 249 1064 412 158 176 123 516 56 165 1286 5094 1146.0100000000 105 5094 21 19 1145.0300000000 1146.4800000000 1.4500000000 40 8209 2.0000000000 1 1 1146.0100000000 76.5263157894 19 67 76.5263157894 False False 74 111 69 78 83 90 52 102 81 90 66 72 97 56 67 64 54 71 77 5095 1163.3100000000 105 5095 5 5 1162.8100000000 1163.8400000000 1.0300000000 43 7025 0.7777777777 9 9 1163.1300000000 100.7530561180 5 100 199.4000000000 False False 324 198 90 220 165 5096 1169.9600000000 105 5096 22 20 1169.1300000000 1171.0700000000 1.9400000000 46 7355 0.2000000000 7 10 1169.9600000000 122.2230187509 20 83 89.5000000000 False False 80 106 84 57 70 57 93 99 60 120 84 120 133 133 123 94 58 67 80 72 5097 1178.3600000000 105 5097 42 41 1176.8800000000 1181.4400000000 4.5600000000 49 114 0.7333333333 6 30 1178.2800000000 4988.6827444039 41 100 2140.5121951219 False False 4674 231 150 440 2546 5325 738 200 4595 1662 586 924 2866 3719 95 3916 3133 545 5695 5170 4706 4477 3409 383 106 4800 3711 1960 1526 371 3969 5418 157 159 312 318 62 824 2279 1137 467 5098 1192.3700000000 105 5098 9 8 1191.6200000000 1192.8300000000 1.2100000000 52 164 3.0000000000 1 1 1192.3700000000 80.7500000000 8 33 80.7500000000 False False 61 161 55 55 81 84 85 64 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 5099 1197.5800000000 105 5099 85 84 1196.9100000000 1198.9200000000 2.0100000000 53 139 0.7619047619 10 21 1197.5900000000 526.1553899424 84 100 1930.3333333333 False False 2843 3330 2847 531 269 5773 69 3562 4270 87 1005 378 420 3102 641 2781 1414 311 569 2916 1883 3579 1645 4041 946 1222 1146 65 1598 58 4579 1174 1652 2309 2462 1624 3923 3053 1815 3236 595 1722 1402 1460 1186 2529 3863 387 404 1798 826 890 3611 2146 2485 652 2418 775 1726 1592 2092 2830 83 332 3340 844 3516 2539 5446 2706 1778 1082 4623 3293 67 5805 1722 492 1853 983 1803 397 425 2502 5100 1206.1500000000 105 5100 55 49 1205.2500000000 1206.8000000000 1.5500000000 56 6059 2.0000000000 1 1 1206.1500000000 83.9591836734 49 83 83.9591836734 False False 69 76 85 134 59 155 114 73 92 73 74 58 76 88 105 51 58 78 105 61 100 80 60 62 94 88 59 98 88 83 77 57 59 75 63 108 64 89 67 68 114 80 168 78 69 108 92 102 80 5101 1210.5400000000 105 5101 6 6 1210.3600000000 1211.0600000000 0.7000000000 56 7017 1.0000000000 3 3 1210.4200000000 103.3241935886 6 100 208.0000000000 False False 63 113 138 171 380 383 5102 1232.1800000000 105 5102 16 13 1231.7200000000 1232.5000000000 0.7800000000 64 6852 3.0000000000 1 1 1232.1800000000 86.8461538461 13 33 86.8461538461 False False 80 65 74 74 93 57 73 65 70 188 168 60 62 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 5103 1236.7100000000 105 5103 94 94 1236.3300000000 1237.4000000000 1.0700000000 67 172 1.0000000000 18 26 1236.7100000000 392.6094457427 94 100 1656.5319148936 False False 1668 1894 1178 1312 1109 2323 2277 2154 2344 2032 1716 2276 1250 2202 1434 2266 2562 1494 2361 1973 1857 1509 1936 1815 2192 1651 1282 1826 1151 1139 1881 1358 1322 1467 1146 1614 1823 1131 2011 1153 2279 2225 1336 1539 1435 2332 1333 1595 1486 1386 1172 1093 1499 2000 1601 2114 2040 1156 1556 1088 1460 1811 1751 1919 1022 1910 1524 1059 1373 2009 2453 1470 1418 1435 1197 1358 1557 1726 1285 1370 1629 1539 1791 2469 2411 1477 2037 1394 1199 1202 1221 2107 1491 1286 5104 1249.3300000000 105 5104 20 18 1249.0100000000 1249.9600000000 0.9500000000 69 8203 1.0000000000 1 1 1249.3300000000 102.0000000000 18 60 102.0000000000 False False 129 67 65 121 148 59 120 62 181 115 69 112 98 117 147 71 102 53 5105 1255.2600000000 105 5105 105 88 1252.9700000000 1256.5500000000 3.5800000000 71 8202 1.0000000000 1 2 1255.2600000000 151.1718687131 88 100 1743.3181818181 False False 1075 1575 927 1218 707 1615 1921 1865 2995 1523 1096 4449 351 2576 702 1943 3207 1884 2877 2092 3034 650 1985 2227 2562 2147 2715 1703 725 1744 1163 1319 2738 1625 2283 816 1326 1015 1326 3283 2869 1065 1108 2362 2545 1448 1080 1884 942 814 2615 1931 2239 1247 2101 1542 913 1760 795 1642 1447 2392 1821 1404 1227 1801 738 1317 1558 2104 2481 2429 1555 2151 2351 2071 2330 1847 2834 1347 993 1075 1220 1274 588 2861 560 1750 5106 1259.4000000000 105 5106 94 94 1258.9000000000 1259.6500000000 0.7500000000 72 6005 2.0000000000 1 1 1259.4000000000 556.9680851063 94 100 556.9680851063 False False 428 492 323 290 321 842 528 633 652 2649 198 553 270 696 267 681 568 404 571 719 555 413 377 588 510 478 1126 604 421 248 553 2207 389 493 349 489 300 372 325 328 687 713 224 449 404 631 276 692 555 456 257 642 249 510 547 685 595 265 433 710 189 619 185 645 353 535 595 677 236 407 773 319 733 506 385 379 476 699 356 498 1329 519 367 2892 864 239 474 464 346 375 322 615 308 486 5107 1263.1300000000 105 5107 85 85 1262.7700000000 1263.8500000000 1.0800000000 73 5385 9.0000000000 1 2 1263.1200000000 456.0415895015 85 100 1729.9764705882 False False 2677 981 1095 554 817 1996 742 1705 1557 3808 1323 1371 2275 1145 653 718 896 2254 5485 1486 1502 1788 4433 1498 215 4532 971 499 893 2713 2085 390 1061 1897 2388 1625 1057 2995 1360 1338 1246 1518 4406 5124 2393 1651 1141 820 4662 2551 2503 881 2423 456 615 1530 797 323 922 793 1026 671 931 4955 752 1313 826 1514 1818 1309 326 1895 66 3727 614 2916 322 1526 1867 3318 4226 1084 2890 1087 536 5108 1271.8500000000 105 5108 22 17 1271.2700000000 1272.5700000000 1.3000000000 76 258 0.4117647058 8 17 1271.8800000000 263.9100812775 17 100 122.1176470588 False False 186 87 68 67 149 74 70 96 82 200 298 93 210 105 75 156 60 5109 1274.9100000000 105 5109 5 5 1274.7300000000 1275.1300000000 0.4000000000 77 219 0.8571428571 7 14 1274.9200000000 615.4512440698 5 100 965.6000000000 False False 1184 864 647 1063 1070 5110 1290.7600000000 105 5110 55 48 1290.2600000000 1293.1000000000 2.8400000000 83 8204 1.0000000000 1 1 1290.7600000000 115.2708333333 48 100 115.2708333333 False False 64 57 85 58 62 77 57 94 108 89 63 63 80 216 108 76 70 110 275 175 59 55 167 82 89 74 64 297 86 157 182 194 131 63 164 157 175 67 71 252 76 145 81 64 59 165 126 244 5111 1296.3100000000 105 5111 37 33 1295.6600000000 1297.4300000000 1.7700000000 85 309 0.8181818181 8 11 1296.3100000000 145.9369305756 33 100 336.3333333333 False False 654 129 82 304 742 87 570 266 83 129 537 505 61 525 397 73 810 328 473 512 299 565 553 219 223 518 442 227 84 210 275 107 110 5112 1301.8900000000 105 5112 37 31 1300.5000000000 1302.6700000000 2.1700000000 89 377 4.0000000000 1 1 1301.8900000000 269.2903225806 31 100 269.2903225806 False False 75 58 86 1802 87 94 60 65 102 57 82 1186 936 75 85 113 96 85 95 81 100 117 64 110 61 79 955 1331 69 73 69 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 5113 1309.8800000000 105 5113 93 82 1309.0900000000 1310.7700000000 1.6800000000 90 280 1.7500000000 4 4 1309.8600000000 100.0000000000 82 100 151.0487804878 False False 217 218 148 150 77 245 93 185 263 184 118 108 85 282 271 113 106 271 303 92 120 118 67 132 245 72 136 122 195 108 158 338 84 164 138 132 69 245 72 77 96 83 91 157 111 87 88 66 183 77 164 153 248 173 204 147 120 226 71 91 309 77 197 226 199 202 97 112 237 73 213 109 159 277 179 77 145 70 61 75 93 242 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 5114 1320.2700000000 105 5114 88 88 1319.8500000000 1320.6000000000 0.7500000000 95 289 1.0000000000 19 24 1320.3000000000 160.8085489697 88 100 438.7500000000 False False 324 250 266 755 431 549 583 839 654 175 732 1138 438 229 336 603 752 733 787 373 615 93 695 687 586 182 796 485 341 249 111 178 420 394 705 469 196 500 215 563 239 292 89 337 1042 512 161 575 274 592 982 429 449 271 497 354 655 663 804 529 271 148 260 537 604 400 467 360 246 266 168 158 314 306 169 333 472 181 321 216 464 485 199 553 126 560 363 490 5115 1335.6700000000 105 5115 5 5 1335.4900000000 1335.7100000000 0.2200000000 103 404 0.8923076923 19 65 1335.6200000000 1023.3857716571 5 100 2893.2000000000 False False 4223 3035 2467 1646 3095 5116 1346.2000000000 105 5116 32 29 1345.5800000000 1346.9700000000 1.3900000000 110 392 2.0000000000 1 1 1346.2000000000 99.8620689655 29 100 99.8620689655 False False 62 202 118 161 142 63 129 57 110 100 57 101 55 73 120 59 61 55 233 60 93 54 104 263 70 79 67 79 69 5117 1351.0200000000 105 5117 44 37 1350.4800000000 1351.7000000000 1.2200000000 111 5320 0.3076923076 4 13 1351.0000000000 276.2271696630 37 100 120.9459459459 False False 97 61 111 358 153 187 78 110 61 69 77 73 132 60 65 69 109 119 133 99 207 421 88 153 193 104 72 144 111 201 65 79 76 76 66 147 51 5118 1355.2500000000 105 5118 5 5 1354.8200000000 1355.9000000000 1.0800000000 114 439 0.7857142857 9 14 1355.4300000000 149.2536495392 5 100 423.8000000000 False False 669 354 286 164 646 5119 1359.9500000000 105 5119 5 5 1359.4400000000 1360.5600000000 1.1200000000 115 8201 1.0000000000 1 1 1359.9500000000 78.0000000000 5 40 78.0000000000 False False 57 73 64 83 113 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 5120 1370.2600000000 105 5120 8 7 1369.7000000000 1370.9100000000 1.2100000000 118 5306 0.2631578947 19 19 1370.2100000000 102.0212200837 7 50 101.2857142857 False False 162 75 60 169 68 70 105 5121 1375.3400000000 105 5121 25 20 1375.0500000000 1376.6100000000 1.5600000000 119 8509 1.0000000000 1 1 1375.3400000000 71.6000000000 20 67 71.6000000000 False False 68 53 72 63 76 58 65 67 83 97 61 85 55 75 58 78 80 71 61 106 5122 1391.2200000000 105 5122 74 72 1390.6800000000 1392.5200000000 1.8400000000 125 477 0.8400000000 24 25 1391.2200000000 114.5135284513 72 100 246.0416666666 False False 170 324 138 224 128 205 200 265 249 172 126 410 84 506 232 152 315 668 241 300 212 154 201 479 115 262 193 650 132 187 301 354 231 498 125 203 165 337 125 282 175 100 214 207 159 468 143 178 611 116 131 141 441 73 368 120 157 329 253 190 327 299 121 250 335 534 147 183 189 163 163 115 5123 1401.9900000000 105 5123 55 51 1401.3600000000 1402.8700000000 1.5100000000 128 7790 1.0000000000 2 2 1401.9400000000 100.0000000000 51 100 98.7058823529 False False 67 106 148 70 62 140 62 68 81 142 71 56 92 176 99 171 66 137 63 211 110 113 198 118 74 60 155 102 160 118 80 59 117 74 131 64 73 126 99 62 85 64 68 73 68 73 83 108 66 110 55 5124 1406.3800000000 105 5124 14 13 1406.1500000000 1406.7300000000 0.5800000000 130 451 0.5000000000 10 10 1406.3800000000 114.1348793162 13 83 81.1538461538 False False 63 154 136 70 61 60 139 76 58 64 58 65 51 5125 1411.8600000000 105 5125 74 72 1411.4600000000 1412.3500000000 0.8900000000 132 521 0.9130434782 17 23 1411.8800000000 150.4862979345 72 100 305.8055555555 False False 253 497 185 239 146 207 317 301 359 156 172 478 174 490 227 223 237 665 378 369 217 306 334 562 145 298 252 750 241 271 338 430 415 492 173 269 257 447 282 312 259 102 143 348 263 258 569 149 218 592 287 156 184 457 130 354 185 198 401 346 223 305 354 346 337 544 248 222 320 213 264 179 5126 1414.1400000000 105 5126 5 5 1413.8400000000 1414.4300000000 0.5900000000 133 8511 1.0000000000 1 1 1414.1400000000 135.8000000000 5 100 135.8000000000 False False 143 123 74 195 144 5127 1418.5000000000 105 5127 10 8 1417.1800000000 1419.3600000000 2.1800000000 135 8510 1.0000000000 1 1 1418.5000000000 162.6250000000 8 100 162.6250000000 False False 359 61 64 195 146 63 122 291 5128 1421.8400000000 105 5128 37 27 1421.1300000000 1422.5400000000 1.4100000000 136 8507 1.0000000000 1 1 1421.8400000000 85.9629629629 27 83 85.9629629629 False False 75 101 74 111 164 101 95 71 81 71 81 101 103 71 65 64 68 105 86 92 61 71 66 76 104 89 74 5129 1439.7200000000 105 5129 6 6 1438.8500000000 1440.2800000000 1.4300000000 142 8506 1.0000000000 1 1 1439.7200000000 87.1666666666 6 80 87.1666666666 False False 172 54 70 61 55 111 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 5130 1445.5700000000 105 5130 5 5 1445.4100000000 1445.7400000000 0.3300000000 144 497 0.8684210526 17 38 1445.6500000000 526.8516381101 5 100 1460.2000000000 False False 794 354 333 5132 688 5131 1450.3200000000 105 5131 6 6 1450.1600000000 1450.5200000000 0.3600000000 146 6517 0.8000000000 5 5 1450.3100000000 100.0000000000 6 100 276.3333333333 False False 379 64 215 218 450 332 5132 1455.0400000000 105 5132 68 61 1454.4200000000 1456.1700000000 1.7500000000 149 8508 1.0000000000 1 1 1455.0400000000 104.3606557377 61 100 104.3606557377 False False 122 120 116 86 151 189 186 122 60 62 64 71 69 65 99 112 108 72 104 118 94 161 102 104 161 76 75 97 99 184 89 138 78 59 51 58 137 132 130 58 85 83 88 120 57 138 159 81 101 92 50 174 266 131 109 52 73 89 82 73 84 5133 1462.7000000000 105 5133 91 83 1461.6700000000 1464.7200000000 3.0500000000 150 609 31.0000000000 1 1 1462.7000000000 1671.5301204819 83 100 1671.5301204819 False False 180 679 10140 3269 2972 12694 89 629 11856 133 790 2108 79 357 5064 78 2042 2631 83 253 1580 247 583 859 5424 108 774 1192 57 2957 82 293 2886 2036 2063 117 290 778 4889 865 2166 175 2649 1074 632 193 412 2626 1857 1080 82 1010 248 2257 1643 2540 194 4616 147 829 67 3921 273 3929 7910 919 531 254 236 458 144 199 94 138 324 65 870 104 149 589 176 100 6651 5134 1466.1900000000 105 5134 35 32 1465.6700000000 1466.5200000000 0.8500000000 151 547 2.0000000000 1 1 1466.1900000000 169.6250000000 32 100 169.6250000000 False False 168 217 128 146 93 124 83 148 383 72 151 109 73 75 170 149 106 66 103 132 125 216 134 280 190 175 102 978 185 162 98 87 5135 1477.3000000000 105 5135 88 88 1476.6900000000 1478.1700000000 1.4800000000 156 736 0.8803418803 42 117 1477.3100000000 1498.8154263688 88 100 3822.8409090909 False False 9173 4835 4678 2351 957 10038 194 4715 7222 1613 2897 1092 674 11304 933 4239 4133 1121 2389 11773 4902 8700 3291 2997 1540 984 3214 4636 231 4028 960 5098 2636 2321 6411 3027 7367 4415 3457 1982 4735 1199 5187 2190 3588 1624 8528 3767 622 1146 5587 2704 2219 4291 2701 2587 1509 4637 1720 3033 3338 3912 4492 202 937 12423 1452 6908 3850 6307 6004 7011 1717 7142 1027 8794 283 1517 10466 119 5025 2008 7387 2684 4069 1376 1005 2853 5136 1482.7500000000 105 5136 5 5 1482.5700000000 1482.9000000000 0.3300000000 158 795 0.7058823529 17 34 1482.7800000000 499.7961103510 5 100 623.2000000000 False False 740 572 442 549 813 5137 1490.5100000000 105 5137 10 8 1490.3000000000 1490.9200000000 0.6200000000 160 6830 2.0000000000 1 1 1490.5100000000 90.0000000000 8 100 90.0000000000 False False 112 74 81 152 74 91 63 73 5138 1494.5500000000 105 5138 9 6 1493.2400000000 1495.6200000000 2.3800000000 161 5758 1.0000000000 2 2 1495.1600000000 100.0000000000 6 100 134.5000000000 False False 206 139 118 62 78 204 5139 1500.1000000000 105 5139 51 43 1499.2800000000 1502.9600000000 3.6800000000 162 6496 0.5000000000 1 4 1500.0300000000 124.2279881742 43 100 95.1860465116 False False 80 59 71 82 65 78 61 126 168 80 59 62 72 89 190 65 176 87 58 65 89 56 78 82 73 127 57 68 148 320 60 79 62 61 52 71 134 68 67 86 73 170 219 5140 1509.2700000000 105 5140 23 22 1508.2100000000 1509.9300000000 1.7200000000 165 658 5.0000000000 1 1 1509.2700000000 128.8181818181 22 100 128.8181818181 False False 247 72 102 98 153 216 60 197 122 104 152 113 71 83 145 54 137 94 292 66 129 127 5141 1515.7400000000 105 5141 12 10 1515.1500000000 1516.6100000000 1.4600000000 166 8514 1.0000000000 2 2 1515.5100000000 105.8744871187 10 67 112.7000000000 False False 90 60 70 97 200 88 80 142 235 65 5142 1522.6600000000 105 5142 100 62 1521.6100000000 1525.0100000000 3.4000000000 170 695 0.3076923076 8 13 1524.3800000000 1784.9520091035 62 100 213.7419354838 False False 104 82 96 175 57 125 72 2436 72 74 103 63 68 103 164 132 90 99 170 1417 197 91 923 85 117 124 110 81 117 74 166 80 97 73 140 139 113 71 125 204 141 74 78 80 123 80 173 75 76 96 65 75 795 77 1710 112 104 80 83 121 134 71 5143 1528.2200000000 105 5143 83 82 1527.7000000000 1528.8000000000 1.1000000000 171 859 0.4705882352 14 17 1528.3600000000 148.4564946111 82 100 328.2804878048 False False 402 469 236 305 144 459 90 433 501 360 290 183 360 182 255 365 212 334 615 563 203 308 298 530 489 349 169 261 527 158 388 417 310 273 384 845 542 289 182 494 633 357 276 269 117 249 611 284 334 425 204 196 248 592 303 154 197 178 508 69 178 700 176 410 425 345 272 288 90 473 428 63 597 72 387 198 314 274 179 306 180 186 5144 1532.9600000000 105 5144 15 12 1532.4000000000 1533.7800000000 1.3800000000 172 8512 1.0000000000 1 1 1532.9600000000 76.5833333333 12 60 76.5833333333 False False 63 76 86 95 83 63 90 77 60 74 57 95 5145 1545.1900000000 105 5145 87 84 1544.6700000000 1545.5100000000 0.8400000000 179 909 30.0000000000 1 1 1545.1900000000 252.7500000000 84 100 252.7500000000 False False 336 378 145 239 102 238 60 251 354 957 98 164 106 159 131 305 272 208 203 403 360 96 190 193 217 749 128 292 136 463 326 306 198 218 181 205 197 206 311 302 190 99 274 137 161 249 62 128 139 173 215 210 108 190 184 271 222 131 205 157 301 124 620 76 385 394 287 325 219 88 693 630 423 65 986 482 123 140 246 101 106 188 109 232 5146 1554.2600000000 105 5146 75 67 1553.6900000000 1554.8300000000 1.1400000000 184 823 1.0000000000 2 4 1554.4500000000 281.3748129113 67 100 116.0298507462 False False 65 135 68 75 418 110 130 106 64 84 207 131 89 94 81 128 69 98 258 87 80 71 198 183 120 57 104 63 158 116 102 70 193 81 74 86 86 82 71 202 103 135 104 98 146 83 78 97 63 83 77 59 114 74 83 167 108 231 88 57 344 88 126 95 179 140 60 5147 1562.8700000000 105 5147 39 35 1562.3000000000 1564.7000000000 2.4000000000 187 6691 0.2413793103 8 29 1562.8700000000 241.0747162058 35 100 201.2285714285 False False 135 82 83 220 69 76 1038 98 135 77 72 69 788 121 618 97 98 74 112 117 84 216 70 63 85 71 262 110 75 389 1077 53 67 60 182 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 5148 1568.1200000000 105 5148 21 20 1567.7800000000 1568.6700000000 0.8900000000 189 836 0.1351351351 30 37 1568.1200000000 177.5752636653 20 100 104.8000000000 False False 104 92 62 153 170 114 78 111 69 98 86 109 95 188 62 99 127 51 80 148 5149 1571.5800000000 105 5149 88 86 1570.6500000000 1572.8800000000 2.2300000000 191 1060 10.0000000000 2 4 1571.5600000000 128.1471014858 86 100 878.2325581395 False False 401 559 1213 583 1220 1653 242 1385 2477 2959 847 661 1285 358 1143 60 239 614 2785 1057 545 386 1353 1333 890 1409 1316 391 157 720 1651 330 997 95 367 1031 432 501 357 1372 469 923 202 753 1353 905 219 938 1432 502 1378 2289 1886 458 527 88 524 536 739 135 613 167 384 365 1371 1377 849 1406 397 359 363 205 618 1276 1023 286 2542 658 130 455 1869 630 583 208 2178 1586 5150 1583.4700000000 105 5150 27 24 1583.1600000000 1583.9400000000 0.7800000000 197 1050 7.0000000000 1 1 1583.4700000000 149.3333333333 24 100 149.3333333333 False False 145 120 139 60 190 179 173 86 78 250 240 161 272 162 107 170 112 235 130 165 94 136 119 61 5151 1601.7300000000 105 5151 31 27 1600.0100000000 1602.6600000000 2.6500000000 206 935 0.2941176470 8 17 1601.8000000000 283.0604075476 27 100 225.0000000000 False False 62 308 227 233 72 280 98 226 239 391 164 93 86 436 79 144 436 257 417 185 402 112 155 412 113 209 239 5152 1613.2500000000 105 5152 55 51 1612.0700000000 1614.0000000000 1.9300000000 210 992 3.0000000000 1 1 1613.2500000000 245.5098039215 51 100 245.5098039215 False False 358 56 88 54 94 63 260 466 93 123 94 624 494 85 158 375 321 73 70 242 56 134 369 246 104 363 387 382 416 480 91 416 568 579 101 80 69 55 136 73 64 605 69 79 494 433 291 369 675 60 86 5153 1629.0700000000 105 5153 47 46 1628.5800000000 1629.9900000000 1.4100000000 220 1261 9.0000000000 2 11 1629.3100000000 1656.1239197520 46 100 1999.5000000000 False False 2738 567 461 3716 4157 2100 517 5272 4761 1733 83 370 5179 233 124 462 2041 168 947 6176 3143 1180 171 6066 4018 4137 69 481 469 411 6037 341 66 1268 299 307 4736 223 95 248 3746 2400 2058 1048 6474 681 5154 1632.5600000000 105 5154 64 61 1631.8200000000 1634.3900000000 2.5700000000 221 7288 0.2857142857 4 7 1632.5600000000 112.2068171936 61 83 220.3606557377 False False 99 143 223 293 90 261 460 93 331 85 55 164 309 115 219 235 78 534 376 244 223 221 441 166 296 149 242 103 241 297 222 316 148 88 67 246 203 148 150 300 137 335 74 171 262 275 177 218 330 309 171 351 441 314 200 136 112 182 152 102 319 5155 1639.1900000000 105 5155 5 5 1638.9000000000 1639.5000000000 0.6000000000 224 8499 1.0000000000 1 1 1639.1900000000 98.8000000000 5 100 98.8000000000 False False 153 103 65 71 102 5156 1641.8400000000 105 5156 64 63 1640.8700000000 1642.4500000000 1.5800000000 227 8501 1.0000000000 1 1 1641.8400000000 136.1111111111 63 100 136.1111111111 False False 141 152 83 76 177 176 152 183 107 69 77 200 181 220 62 68 104 66 156 105 115 93 250 186 64 273 131 72 96 311 99 165 189 64 67 142 145 200 109 59 200 70 198 72 118 117 334 137 108 120 168 62 107 93 199 153 76 141 92 124 126 184 191 5157 1645.4900000000 105 5157 57 51 1645.1000000000 1646.0500000000 0.9500000000 228 1366 4.0000000000 1 1 1645.4900000000 218.0980392156 51 100 218.0980392156 False False 82 91 521 618 199 181 573 74 89 276 284 92 81 344 119 157 97 153 142 147 262 72 162 211 73 457 129 189 860 208 213 161 131 78 832 915 62 51 60 107 83 95 82 314 90 243 101 154 68 256 84 5158 1649.3300000000 105 5158 59 56 1648.9600000000 1650.3100000000 1.3500000000 230 8500 0.2857142857 2 7 1649.3100000000 295.1433723537 56 100 110.3750000000 False False 92 65 97 73 128 115 313 75 92 52 151 160 57 65 134 107 97 208 161 66 156 71 124 70 117 62 67 62 152 67 66 84 78 82 171 130 104 69 81 81 208 75 59 65 78 51 89 266 140 67 341 109 113 73 160 85 5159 1666.7800000000 105 5159 56 51 1663.6700000000 1669.4200000000 5.7500000000 236 1137 0.5625000000 36 48 1666.8900000000 1089.9986492727 51 100 1399.0000000000 False False 83 96 87 87 87 9947 1905 2664 93 1174 94 53 194 249 290 1929 5239 2745 4138 575 147 1222 223 146 1565 1183 92 1039 3247 3036 120 53 2821 836 2694 183 133 97 65 85 82 56 7095 197 58 9378 63 682 1851 70 1101 5160 1683.0700000000 105 5160 61 58 1682.6500000000 1683.6800000000 1.0300000000 242 8497 1.0000000000 1 2 1683.0700000000 107.2456986036 58 100 114.5689655172 False False 62 87 68 62 131 127 126 104 110 54 115 153 164 122 89 93 126 166 203 114 159 93 150 64 65 85 208 63 137 107 189 178 104 76 213 147 100 96 82 68 158 139 61 71 219 104 95 70 61 78 132 114 118 121 113 74 170 87 5161 1698.5100000000 105 5161 5 5 1697.8500000000 1698.6500000000 0.8000000000 247 8496 1.0000000000 1 1 1698.5100000000 65.2000000000 5 17 65.2000000000 False False 63 58 70 76 59 5162 1700.5900000000 105 5162 21 19 1699.9000000000 1700.9000000000 1.0000000000 248 1553 4.0000000000 1 1 1700.5900000000 173.9473684210 19 100 173.9473684210 False False 76 546 54 421 84 304 67 65 64 50 137 54 361 116 551 117 57 66 115 5163 1706.6900000000 105 5163 56 56 1706.0100000000 1706.9800000000 0.9700000000 250 1597 2.0000000000 1 1 1706.6900000000 166.6607142857 56 100 166.6607142857 False False 126 100 117 76 220 120 246 263 219 50 81 356 109 59 106 165 245 164 99 167 83 72 115 89 217 133 190 182 90 476 89 173 157 338 568 124 229 86 93 100 244 90 241 98 144 67 139 125 198 133 57 242 54 345 268 196 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 5164 1709.8600000000 105 5164 94 94 1709.4300000000 1710.3600000000 0.9300000000 251 1469 0.9791666666 24 48 1709.8600000000 430.5673900608 94 100 1089.2234042553 False True 856 1291 1201 1203 1004 1541 1617 1691 1948 307 1489 1963 1479 913 835 379 742 1510 2092 2054 1455 720 1569 1464 1623 239 230 2022 1135 987 561 159 946 1435 817 1051 1465 791 826 1019 2296 814 1277 409 978 2220 1423 125 591 1377 1008 109 1361 2098 1578 1140 1199 970 662 57 1209 1366 1515 584 705 424 792 131 1217 1322 2326 457 67 1454 1084 852 883 587 285 1254 224 1830 1378 344 1560 886 1166 1518 1112 1028 433 2248 1082 743 5165 1713.5400000000 105 5165 5 5 1713.4700000000 1713.7300000000 0.2600000000 252 1495 0.8181818181 5 33 1713.5800000000 816.2666018196 5 100 1033.4000000000 False False 1169 933 683 948 1434 5166 1718.0100000000 105 5166 7 6 1717.4700000000 1718.6500000000 1.1800000000 254 8498 1.0000000000 1 1 1718.0100000000 76.3333333333 6 50 76.3333333333 False False 96 59 76 63 63 101 5167 1722.7200000000 105 5167 86 85 1722.2100000000 1723.4400000000 1.2300000000 256 1400 3.1428571428 2 7 1722.7200000000 418.7651460021 85 100 309.0470588235 False False 250 213 135 160 174 455 296 139 1508 84 210 525 128 303 362 194 166 660 178 170 261 243 702 646 400 134 246 103 568 77 490 179 254 367 142 240 191 722 241 433 79 1125 247 101 60 174 262 221 494 727 976 197 265 224 143 128 325 246 97 69 282 281 412 219 180 139 231 135 85 85 132 109 431 101 348 1100 248 248 123 480 112 137 813 385 344 5168 1727.3600000000 105 5168 6 6 1726.6800000000 1727.8000000000 1.1200000000 257 6394 0.1333333333 10 30 1726.7000000000 262.7015396360 6 100 204.6666666666 False False 284 199 146 65 207 327 5169 1738.2900000000 105 5169 62 57 1737.7100000000 1738.8300000000 1.1200000000 260 8503 1.0000000000 1 1 1738.2900000000 115.5438596491 57 100 115.5438596491 False False 76 95 90 91 143 174 120 172 152 157 175 149 105 60 149 149 133 158 80 92 147 59 75 111 74 76 203 162 152 196 93 111 63 132 172 140 92 108 100 115 175 98 78 155 56 69 62 83 127 69 71 79 167 79 75 172 70 5170 1747.7600000000 105 5170 88 88 1747.4000000000 1749.3800000000 1.9800000000 265 1739 0.7894736842 7 19 1747.7800000000 403.4919931005 88 100 697.6363636363 False False 710 668 192 391 537 525 1074 868 539 520 214 603 1242 370 996 923 452 482 1659 640 524 154 769 780 1490 654 1127 372 571 298 350 232 1158 488 684 837 469 784 621 1495 789 893 216 2373 589 427 295 510 833 492 1189 1648 2189 664 780 614 461 406 680 563 232 212 1005 648 1159 700 494 492 755 339 266 260 457 363 506 416 951 825 408 665 406 1049 394 378 99 1846 1089 905 5171 1754.9900000000 105 5171 81 70 1754.3000000000 1756.5300000000 2.2300000000 269 8502 1.0000000000 1 1 1754.9900000000 117.2000000000 70 100 117.2000000000 False False 206 108 88 116 281 76 135 65 74 109 98 275 75 96 131 89 69 61 75 69 164 89 99 87 118 54 134 98 81 70 183 73 64 202 107 99 96 57 89 117 273 127 62 151 99 115 97 192 213 86 119 146 103 122 117 59 100 119 92 96 271 83 185 82 131 76 99 127 83 202 5172 1758.9600000000 105 5172 5 5 1758.6800000000 1759.1700000000 0.4900000000 271 8504 1.0000000000 1 1 1758.9600000000 67.8000000000 5 50 67.8000000000 False False 62 87 67 58 65 5173 1766.0600000000 105 5173 19 17 1765.6200000000 1766.7100000000 1.0900000000 272 8505 1.0000000000 1 1 1766.0600000000 76.4117647058 17 67 76.4117647058 False False 58 78 114 62 106 79 85 63 76 53 76 60 72 65 56 88 108 5174 1776.8500000000 105 5174 71 61 1775.7300000000 1777.6000000000 1.8700000000 276 1614 0.5483870967 8 31 1775.0500000000 1400.6032800758 61 100 2125.2295081967 False False 80 74 61 156 121 55 34012 199 121 109 71 73 146 83 68 91 187 18958 165 102 15288 186 75 64 125 93 90 177 68 143 305 74 73 133 72 152 250 254 83 68 79 100 66 99 116 170 85 66 124 58 53 22379 160 32428 76 82 176 65 260 162 130 5175 1785.0800000000 105 5175 8 8 1784.0300000000 1785.3400000000 1.3100000000 278 1668 1.5000000000 2 2 1785.2100000000 100.0000000000 8 33 78.5000000000 False False 143 63 53 119 74 53 51 72 5176 1791.3200000000 105 5176 97 80 1790.2300000000 1793.4900000000 3.2600000000 280 2178 2.0000000000 14 23 1791.2200000000 5268.2672171283 80 100 1294.3125000000 False False 105 144 286 70 205 506 75 54 362 23598 287 119 59 128 272 134 142 68 174 86 226 121 75 101 15387 78 206 92 256 14680 86 132 81 248 65 84 92 156 231 233 138 85 201 111 165 125 75 247 95 76 132 73 199 107 187 79 102 352 63 186 65 279 269 541 194 90 132 124 126 135 13743 85 24314 162 100 173 190 80 284 157 5177 1800.2200000000 105 5177 6 6 1799.8000000000 1800.3600000000 0.5600000000 283 2168 3.3333333333 3 3 1800.2200000000 100.0000000000 6 67 184.6666666666 False False 206 140 348 203 70 141 5178 1804.6100000000 105 5178 88 88 1803.0100000000 1806.3000000000 3.2900000000 284 2051 0.8278688524 61 122 1804.6200000000 1112.3880696004 88 100 3563.2840909090 False False 6572 6669 2729 8101 1376 5388 696 2281 4318 1046 1219 5779 701 3752 958 4234 8077 6233 1060 8883 7107 3642 3288 1385 2308 740 948 5489 986 2937 726 5514 3014 3176 8355 3195 5015 2094 5471 2637 7414 1427 2243 2998 1890 898 3366 2387 1171 5920 2192 855 1103 7344 2062 3511 7252 7315 5815 3134 1575 2725 6410 627 1311 8857 1173 5167 6930 4897 4058 3013 2036 5919 571 7189 1168 1328 7929 381 6450 961 5726 1056 2204 731 1038 3743 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5179 1813.6400000000 105 5179 88 88 1812.1000000000 1814.4700000000 2.3700000000 287 1851 0.5865384615 24 104 1813.6900000000 1845.3297971397 88 100 11837.3636363636 False False 9088 6314 6065 20224 22018 11461 20456 13704 12487 149 14084 19608 14107 9992 19973 969 15526 18305 13683 16033 18681 7774 14096 13929 13203 239 13427 14195 19259 4566 130 8215 15356 653 20232 17679 5524 13904 6380 13654 7797 14240 4403 15211 13518 13940 9214 15394 20185 22066 13633 13760 13234 8115 18465 662 23509 18610 18145 830 2855 3668 8001 23210 21077 15393 21340 7606 6483 9791 6072 7125 339 7869 68 9649 22541 171 10283 19476 15971 14495 9586 15294 5156 13097 14130 669 5180 1816.6900000000 105 5180 24 24 1815.2500000000 1817.8200000000 2.5700000000 287 1928 2.6666666666 2 3 1816.6900000000 107.2115292139 24 83 13471.2500000000 False False 15065 20081 17840 7761 13691 16418 11630 8220 8294 7971 11908 9305 13317 9197 16608 19603 11839 10680 12269 13269 21535 17313 18170 11326 5181 1825.1800000000 105 5181 11 10 1824.5600000000 1825.8100000000 1.2500000000 291 6443 0.5555555555 4 9 1825.0800000000 130.4060132300 10 33 88.7000000000 False False 65 57 64 88 52 73 169 176 90 53 5182 1835.1900000000 105 5182 29 26 1834.3400000000 1835.6800000000 1.3400000000 294 1829 0.7282608695 88 92 1835.6200000000 212.4127372905 26 100 209.8076923076 False False 85 71 1419 71 61 75 73 613 107 515 68 100 131 80 70 55 53 120 82 63 65 99 68 211 1041 59 5183 1840.2500000000 105 5183 86 77 1839.2300000000 1841.1900000000 1.9600000000 296 2634 4.0000000000 3 7 1840.3000000000 632.3593432185 77 100 267.0389610389 False False 70 129 154 203 115 195 294 257 160 2756 127 284 279 124 80 105 193 213 204 205 210 93 173 179 242 999 307 189 166 84 848 102 259 129 247 444 91 67 138 696 89 334 145 183 108 234 153 115 405 267 198 163 93 123 183 207 489 90 77 169 165 270 142 115 96 346 155 161 1757 185 76 251 355 107 520 138 88 5184 1845.9400000000 105 5184 34 31 1845.3400000000 1846.5500000000 1.2100000000 299 8492 1.0000000000 1 2 1846.0200000000 131.8696388950 31 100 83.2580645161 False False 71 62 75 80 126 89 88 73 70 80 74 55 62 81 135 61 76 60 108 50 72 76 146 70 138 113 70 67 80 78 95 5185 1850.9000000000 105 5185 88 88 1850.3800000000 1851.8600000000 1.4800000000 301 2495 0.4640000000 11 125 1851.0500000000 38696.5844988478 88 100 6561.4318181818 False False 8995 1799 845 736 1081 2942 832 3304 1152 10612 1433 281 10733 1542 1533 914 176 260 29484 16976 342 1253 4161 2296 14178 8095 9681 279 357 1815 5494 582 47772 754 362 40494 6675 2318 1037 48897 920 33042 578 38104 3106 1462 1036 3366 769 238 8406 33783 18849 1346 1988 1313 352 382 1359 1018 831 412 1395 883 1278 25149 710 2011 1004 1328 1170 767 500 2064 6594 10936 790 11677 1872 294 247 22787 7889 794 732 27237 1456 710 5186 1856.3500000000 105 5186 21 20 1856.0700000000 1856.7000000000 0.6300000000 303 8493 1.0000000000 1 1 1856.3500000000 103.5500000000 20 100 103.5500000000 False False 90 124 170 164 102 61 105 60 193 138 53 104 122 57 108 84 81 65 87 103 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 5187 1860.3300000000 105 5187 91 88 1859.8300000000 1861.0300000000 1.2000000000 304 2385 0.4844720496 8 161 1860.5200000000 28163.3238570256 88 100 5879.2386363636 False False 8074 1440 619 683 907 2510 682 2644 780 9070 1145 247 9310 1282 1243 769 91 243 28076 14758 259 1032 4050 1917 13411 6851 8558 191 286 1663 4475 422 44295 639 240 36953 6202 2150 829 43014 692 29625 437 37195 2739 1390 853 2763 616 187 7121 29124 19334 1151 1824 1145 306 294 1036 886 647 361 1165 678 1035 22930 635 1602 766 1126 939 618 379 1697 5606 9505 623 10019 1476 206 186 20425 7007 743 569 23818 1258 626 5188 1866.0600000000 105 5188 18 15 1865.6700000000 1867.2200000000 1.5500000000 305 2319 10.3333333333 4 9 1866.2300000000 1139.9143399326 15 100 1989.8666666666 False False 119 6923 51 5946 67 3430 62 60 113 65 89 89 4737 54 8043 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 5189 1870.9200000000 105 5189 48 46 1870.3500000000 1872.3100000000 1.9600000000 307 2280 0.6451612903 59 62 1872.0900000000 1121.1258747086 46 100 225.5869565217 False False 134 82 74 92 88 104 1182 148 60 227 194 63 108 118 819 143 619 242 171 102 232 67 175 208 59 108 168 373 193 63 89 85 52 287 75 93 83 76 922 131 1286 101 199 123 298 61 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 5190 1876.8100000000 105 5190 88 88 1876.1800000000 1877.6000000000 1.4200000000 308 3174 0.7454545454 12 55 1876.8000000000 33210.0898997346 88 100 5429.1590909090 False False 4699 1434 1056 664 1061 2577 2121 3069 1483 18408 841 552 7807 811 932 927 222 424 19960 12253 364 772 1998 2518 9167 12531 7115 336 1087 1229 8479 1037 36822 1454 503 32588 4199 1178 706 38389 634 27223 279 22779 1884 789 540 3493 713 225 5593 22506 8939 712 1652 1561 385 454 1428 1435 833 244 711 2237 1086 22915 414 1867 863 919 1103 402 495 2902 12374 9291 1992 20084 1610 1028 300 17976 6013 448 475 19154 1246 1787 5191 1882.0000000000 105 5191 85 72 1881.1500000000 1884.6100000000 3.4600000000 311 3141 17.0000000000 1 1 1882.0000000000 523.2361111111 72 100 523.2361111111 False False 1410 193 61 82 374 185 499 347 84 1267 133 278 68 2822 2250 61 84 458 329 791 376 421 204 69 86 203 53 1135 309 80 383 236 65 611 504 350 58 242 425 2647 3030 127 188 119 57 89 75 130 82 142 178 2650 61 106 103 216 73 63 78 203 388 1726 483 208 85 2023 1173 243 66 2971 147 157 5192 1893.6200000000 105 5192 58 58 1892.6000000000 1894.2400000000 1.6400000000 313 3304 3.5000000000 1 2 1893.6100000000 110.1540384186 58 100 268.9827586206 False False 1022 303 66 71 325 160 85 99 496 56 462 359 81 104 246 405 172 207 115 542 103 222 498 297 78 331 142 312 2070 115 117 110 84 481 1690 105 121 194 222 68 81 182 63 383 138 75 138 140 108 190 64 211 256 192 68 289 101 186 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 5193 1897.2500000000 105 5193 70 65 1896.8200000000 1898.1900000000 1.3700000000 314 3345 0.5263157894 8 38 1897.2500000000 2777.5348638599 65 100 670.6153846153 False False 404 135 106 102 176 181 285 131 1645 149 798 64 90 83 1934 1224 86 143 241 850 1090 717 111 109 788 118 3453 170 3025 370 70 3557 2635 1874 136 84 348 66 574 2198 681 124 139 163 135 87 278 93 2242 208 79 86 83 278 1131 1002 179 1719 135 108 1722 563 1792 107 136 5194 1900.2400000000 105 5194 11 9 1899.7800000000 1900.7200000000 0.9400000000 314 8491 1.0000000000 1 1 1900.2400000000 68.4444444444 9 33 68.4444444444 False False 92 57 75 71 71 56 73 64 57 5195 1905.6200000000 105 5195 38 32 1903.9000000000 1906.7900000000 2.8900000000 315 8490 1.0000000000 1 1 1905.6200000000 96.0312500000 32 100 96.0312500000 False False 74 134 55 146 69 83 84 70 128 51 77 76 112 65 106 62 55 154 65 150 59 75 80 84 92 69 314 133 119 75 91 66 5196 1911.1200000000 105 5196 5 5 1909.9400000000 1911.6300000000 1.6900000000 315 8489 1.0000000000 1 1 1911.1200000000 90.6000000000 5 80 90.6000000000 False False 111 123 68 83 68 5197 1917.2900000000 105 5197 33 30 1916.3500000000 1917.7200000000 1.3700000000 316 2699 0.5000000000 5 16 1917.3600000000 1148.6117678385 30 100 549.8666666666 False False 722 300 1735 1834 101 116 60 1003 77 65 62 1023 691 62 82 279 1247 87 63 956 69 1799 870 73 59 942 1707 67 145 200 5198 1920.9400000000 105 5198 39 39 1920.3900000000 1921.6200000000 1.2300000000 316 2705 1.6666666666 1 3 1920.9200000000 123.0158422315 39 100 222.8205128205 False False 477 138 98 56 62 87 99 178 264 140 110 241 122 145 348 197 273 171 295 188 1459 97 90 56 113 329 1540 56 105 93 66 131 193 151 54 59 179 63 167 5199 1927.7600000000 105 5199 19 19 1927.2800000000 1928.7700000000 1.4900000000 322 2779 0.6500000000 4 20 1927.7900000000 218.2038938328 19 83 144.6315789473 False False 247 92 60 107 55 86 117 122 133 96 115 88 455 108 511 60 61 159 76 5200 1932.6400000000 105 5200 58 54 1931.9800000000 1933.3500000000 1.3700000000 323 2970 0.7500000000 1 4 1932.6800000000 144.7513975919 54 100 123.6111111111 False False 175 61 103 64 310 117 116 114 106 115 115 106 104 101 141 100 80 90 133 147 54 96 104 211 152 74 126 93 233 117 144 194 125 145 155 220 124 195 62 83 85 188 89 152 106 86 73 85 88 163 144 81 152 78 5201 1940.1300000000 105 5201 87 87 1939.5200000000 1940.7500000000 1.2300000000 326 2857 17.6666666666 2 3 1940.1400000000 130.1455265420 87 100 2825.5747126436 False False 943 767 745 4670 2248 1831 2831 4306 1245 333 5413 4218 2429 1388 2797 390 836 5782 6283 1600 1239 1336 4905 3952 6883 351 8026 947 1313 828 866 9063 226 1567 7202 527 3977 732 13159 647 6360 710 7882 8775 5520 1596 5417 2818 3658 8873 5121 5407 793 3779 228 3489 1172 6643 381 326 491 778 1536 3227 1518 2848 857 783 2280 757 1000 121 1947 87 1136 2628 309 2051 1114 1261 4092 1128 4691 894 6446 3926 170 5202 1945.6600000000 105 5202 84 74 1944.1900000000 1947.0400000000 2.8500000000 327 3040 6.0000000000 1 1 1945.6600000000 248.1621621621 74 100 248.1621621621 False False 72 166 251 369 173 337 351 1345 313 624 148 174 116 162 407 100 112 227 103 120 72 72 1085 204 76 242 863 103 59 167 74 162 100 161 307 198 118 82 186 544 97 71 84 136 59 131 328 193 276 111 386 69 181 223 169 476 94 88 105 148 57 109 1054 98 1985 151 145 91 67 209 64 87 147 130 5203 1950.2400000000 105 5203 21 19 1949.3500000000 1950.9500000000 1.6000000000 328 2991 0.2000000000 7 15 1950.2400000000 150.6082362801 19 67 89.7894736842 False False 94 177 112 79 137 51 105 91 70 64 70 86 145 71 65 66 59 85 79 5204 1959.8800000000 105 5204 71 63 1959.0200000000 1960.6500000000 1.6300000000 332 8495 1.0000000000 1 1 1959.8800000000 144.1111111111 63 100 144.1111111111 False False 70 56 210 67 189 55 72 111 303 432 111 69 87 70 130 100 444 63 135 156 70 114 153 71 118 114 117 67 138 73 204 77 205 82 659 408 115 54 80 154 363 105 55 110 148 95 86 109 107 85 153 115 130 113 124 94 152 84 67 128 467 78 108 5205 1978.5500000000 105 5205 78 72 1977.7900000000 1979.3700000000 1.5800000000 336 3724 1.0000000000 1 3 1978.5500000000 105.3618530906 72 100 143.0416666666 False False 112 108 90 195 144 91 164 136 59 165 263 81 74 63 57 136 197 167 178 274 207 153 293 125 168 54 80 286 194 232 70 74 114 481 97 238 198 221 102 120 81 174 207 167 165 138 105 59 172 242 231 62 73 85 76 116 198 101 130 96 62 70 103 109 58 180 204 147 67 63 202 95 5206 1984.1200000000 105 5206 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 43 156 1984.1200000000 1859.8962111442 5 100 2658.8000000000 False False 3613 2556 1535 1681 3909 5207 1987.4500000000 105 5207 45 41 1986.7200000000 1988.6200000000 1.9000000000 338 3745 0.2000000000 5 25 1987.3800000000 307.1485219411 41 100 151.0243902439 False False 103 81 135 178 185 110 123 110 129 349 175 154 178 174 70 131 109 173 196 111 148 221 135 153 119 114 216 245 319 103 108 122 94 90 172 62 66 164 176 255 136 5208 1997.3800000000 105 5208 85 85 1996.9900000000 1998.8300000000 1.8400000000 341 3881 7.0000000000 1 1 1997.3800000000 504.8000000000 85 100 504.8000000000 False False 102 209 427 850 489 422 248 541 603 2816 473 1510 489 243 328 65 373 1166 464 273 727 274 531 630 455 1044 601 513 162 197 1070 440 446 115 373 384 94 205 224 914 114 354 117 229 701 356 176 548 417 764 717 371 397 201 328 639 748 1105 148 109 151 424 506 427 145 539 219 232 298 204 57 432 3238 346 225 2068 711 184 439 413 170 138 159 693 461 5209 2002.7800000000 105 5209 5 5 2002.6900000000 2003.3900000000 0.7000000000 344 3911 0.3125000000 7 16 2003.1400000000 132.1201009494 5 83 116.4000000000 False False 72 162 112 149 87 5210 2012.6500000000 105 5210 17 14 2011.7700000000 2014.0500000000 2.2800000000 347 8494 1.0000000000 1 1 2012.6500000000 79.5000000000 14 60 79.5000000000 False False 110 54 88 61 80 78 78 74 145 53 87 69 80 56 5211 2033.8600000000 105 5211 6 5 2033.4600000000 2034.0800000000 0.6200000000 354 3414 1.1428571428 6 7 2033.9100000000 145.3691023290 5 100 228.8000000000 False False 258 107 96 409 274 5212 2045.9500000000 105 5212 97 94 2045.1900000000 2047.2000000000 2.0100000000 359 3428 14.0000000000 1 1 2045.9500000000 282.3617021276 94 100 282.3617021276 False False 371 297 127 187 178 548 316 392 406 748 237 446 127 418 319 364 381 251 417 467 204 242 418 227 287 221 406 188 249 170 419 203 133 232 113 325 218 234 288 138 519 485 175 334 298 482 144 169 286 267 143 101 179 418 202 512 309 164 319 70 292 169 272 273 200 298 313 93 133 292 425 375 171 273 175 163 344 343 98 272 357 199 278 589 489 241 316 230 167 245 129 512 181 147 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5213 2079.0900000000 105 5213 88 88 2078.4800000000 2080.3200000000 1.8400000000 374 3443 0.7272727272 25 99 2079.0900000000 1221.7548071396 88 100 6056.1477272727 False False 3173 2689 9459 3955 14001 19239 4137 6633 18101 14091 4717 5837 3392 2947 17173 1337 3544 6127 7026 4751 4412 1985 6420 4700 6004 13233 7155 2689 1455 7129 12912 4386 7735 557 3887 7379 2201 5167 2016 11537 2906 4980 1223 6630 9067 3852 2364 4994 18382 3012 7609 5555 7364 3203 4212 807 3155 3931 4821 1024 8845 2473 2780 1770 18722 4958 17510 14389 2240 4013 3391 1686 418 4153 4573 3362 5726 16796 6544 1431 3138 5275 2113 3742 1111 8126 18564 713 5214 2091.8200000000 105 5214 88 82 2090.7100000000 2093.3900000000 2.6800000000 378 3598 1.8333333333 3 6 2091.6200000000 456.5253351454 82 100 234.5609756097 False False 179 218 163 140 181 271 243 313 319 471 109 187 342 178 177 75 128 177 442 399 185 116 113 240 404 268 575 135 122 210 101 489 97 169 430 159 95 161 742 131 429 347 179 112 71 256 218 102 534 481 302 138 172 127 194 339 66 96 59 167 264 272 421 267 196 121 103 65 202 136 283 224 523 197 97 135 433 224 58 637 210 123 5215 2098.3800000000 105 5215 6 6 2098.3400000000 2098.9100000000 0.5700000000 380 3645 0.6307692307 10 65 2098.4600000000 409.8352640549 6 100 444.6666666666 False False 68 554 439 349 396 862 5216 2114.2200000000 105 5216 7 7 2113.8900000000 2114.7100000000 0.8200000000 384 8478 1.0000000000 1 1 2114.2200000000 107.4285714285 7 83 107.4285714285 False False 51 105 99 141 170 114 72 5217 2136.2600000000 105 5217 64 61 2134.1100000000 2136.7800000000 2.6700000000 394 4422 26.0000000000 1 1 2136.2600000000 228.3934426229 61 100 228.3934426229 False False 90 235 324 71 148 69 397 160 363 169 72 263 367 297 131 265 149 146 422 285 257 189 224 99 434 293 312 84 109 248 608 284 312 349 255 155 75 129 273 260 225 323 241 115 265 279 347 226 103 69 244 92 317 121 554 232 219 61 135 310 82 5218 2142.3000000000 105 5218 72 72 2141.4800000000 2144.3400000000 2.8600000000 395 4300 0.9328859060 33 149 2142.3100000000 7011.5620877072 72 100 6291.7777777777 False False 1413 8948 1571 14681 1246 3197 7029 4816 2450 18018 2409 1226 2522 11903 16221 4658 2076 12311 690 4036 4623 18756 4406 8686 1411 2289 17884 14863 14451 995 2226 9244 20629 11951 15372 461 16802 4976 2726 767 6667 1969 11376 4315 4164 5410 11989 4860 11847 12398 15050 1502 1047 11216 3022 2167 2233 3303 9807 1483 339 759 3255 1798 654 9706 3131 900 2240 349 5229 3884 5219 2159.0400000000 105 5219 17 15 2158.4500000000 2159.5400000000 1.0900000000 400 4271 0.1739130434 30 46 2159.0800000000 185.0876132356 15 100 109.4666666666 False False 53 62 100 172 107 60 69 59 112 224 100 98 145 67 214 5220 2171.5200000000 105 5220 20 19 2170.9800000000 2172.3400000000 1.3600000000 401 4249 0.2000000000 6 35 2171.4900000000 245.7118656745 19 100 126.7368421052 False False 74 84 87 199 85 81 62 132 291 70 62 306 252 249 59 67 59 61 128 5221 2180.9600000000 105 5221 25 21 2180.1200000000 2182.0200000000 1.9000000000 402 4510 2.0000000000 1 1 2180.9600000000 93.1428571428 21 83 93.1428571428 False False 114 140 89 74 87 144 135 77 66 84 71 75 79 80 68 106 65 74 186 64 78 5222 2200.1400000000 105 5222 81 70 2198.8500000000 2201.1000000000 2.2500000000 411 8477 1.0000000000 1 1 2200.1400000000 89.2571428571 70 100 89.2571428571 False False 105 53 137 79 69 116 80 69 154 76 92 71 73 71 102 91 134 90 72 120 76 75 68 95 120 114 62 59 73 61 56 62 69 119 119 75 103 91 148 67 74 71 63 86 137 130 104 79 53 78 81 72 83 99 111 107 65 95 80 71 64 92 109 76 91 96 70 80 94 171 5223 2215.9200000000 105 5223 5 5 2215.0600000000 2216.5400000000 1.4800000000 418 8476 1.0000000000 1 1 2215.9200000000 66.0000000000 5 50 66.0000000000 False False 71 64 74 61 60 5224 2225.0400000000 105 5224 10 10 2224.2800000000 2225.3300000000 1.0500000000 420 4488 3.0000000000 1 1 2225.0400000000 74.9000000000 10 83 74.9000000000 False False 78 67 60 95 81 73 76 54 70 95 5225 2244.6700000000 105 5225 93 93 2242.1300000000 2247.0400000000 4.9100000000 427 3975 0.3750000000 6 16 2244.5400000000 319.9933148983 93 100 1136.1075268817 False False 618 1166 1019 3809 697 1187 369 1570 1912 805 1024 3121 1065 750 1280 403 2080 3384 1378 950 2603 564 1718 1092 1946 337 429 1209 1974 163 529 169 639 1810 146 2687 1591 684 955 931 2779 823 1477 528 1789 1313 948 196 550 1393 862 69 3140 1441 1282 1387 1318 829 380 74 3262 2613 4361 359 621 457 1069 76 109 1165 1122 896 105 1305 1044 1060 649 492 121 659 394 1195 242 943 258 1910 1118 641 884 278 1392 1245 272 5226 2265.8700000000 105 5226 17 14 2264.9500000000 2267.5500000000 2.6000000000 432 3929 0.4444444444 9 9 2265.8100000000 126.4973401494 14 83 88.7857142857 False False 92 62 95 89 102 61 62 82 63 81 253 62 57 82 5227 2273.3500000000 105 5227 9 8 2272.7700000000 2273.9300000000 1.1600000000 435 5508 0.8571428571 3 7 2273.3500000000 100.0000000000 8 100 86.0000000000 False False 80 116 109 90 106 58 66 63 5228 2286.4400000000 105 5228 68 65 2284.4700000000 2289.6200000000 5.1500000000 438 4067 0.9178082191 33 146 2286.2100000000 2037.9938528478 65 100 8408.2769230769 False False 9237 5724 8198 8098 282 12868 11560 14732 6874 6075 10452 16660 13113 7007 3776 9929 7860 15766 168 17303 4600 101 1695 14640 8886 11142 5779 6500 5934 17242 8058 12334 2316 13823 16514 14017 4022 5829 7309 16787 17279 16920 8034 2937 7041 6787 9320 1382 7128 12762 6507 4091 2153 4023 3579 170 11402 306 4406 5595 17048 5704 11765 1865 15124 5229 2291.2900000000 105 5229 69 69 2290.5300000000 2295.0400000000 4.5100000000 438 4062 0.8023255813 28 86 2291.2600000000 5473.3698828680 69 100 1524.3188405797 False False 1673 655 895 59 63 938 64 1930 1365 3623 791 74 656 1134 7101 2755 726 406 1232 911 2577 3472 455 75 219 2086 962 1649 1066 740 713 4422 888 1642 268 1881 4179 2157 441 621 60 768 3515 6260 8256 902 343 803 808 1017 61 132 835 2863 735 471 211 412 340 2220 65 477 641 4425 1058 1600 248 8029 59 5230 2302.4200000000 105 5230 65 50 2300.9100000000 2305.2500000000 4.3400000000 440 4680 17.0000000000 1 1 2302.4200000000 296.1200000000 50 100 296.1200000000 False False 302 57 70 95 97 125 1263 103 105 491 65 71 1030 408 74 104 689 124 531 90 114 60 61 89 204 74 185 103 162 103 93 56 114 863 1215 77 58 76 435 123 65 705 395 1202 64 734 184 83 1151 64 5231 2341.6400000000 105 5231 5 5 2341.5000000000 2341.8200000000 0.3200000000 457 4621 0.8333333333 24 48 2341.8200000000 317.1247137003 5 100 428.4000000000 False False 526 413 229 321 653 5232 2352.0200000000 105 5232 30 29 2351.4100000000 2354.0100000000 2.6000000000 462 5609 0.2142857142 23 28 2352.9600000000 523.1777740806 29 100 109.5172413793 False False 253 65 60 63 126 102 207 127 119 76 74 74 153 60 71 72 141 120 89 70 82 87 146 81 51 279 119 66 143 5233 2359.5300000000 105 5233 85 82 2359.0000000000 2360.1100000000 1.1100000000 463 4760 0.8135593220 28 59 2359.5600000000 209.7711491478 82 100 338.0731707317 False False 494 165 160 501 161 416 266 493 354 242 453 684 211 279 419 529 502 612 483 459 101 679 373 397 315 311 190 244 173 333 161 543 208 280 400 168 619 218 291 81 384 522 206 129 313 174 242 473 595 1062 321 285 250 359 377 420 293 170 186 249 365 161 489 181 285 199 357 191 154 152 366 322 254 404 225 230 534 232 188 873 261 321 5234 2369.1700000000 105 5234 6 5 2369.0000000000 2369.6600000000 0.6600000000 466 4738 0.7195121951 67 82 2369.3500000000 148.1213725512 5 100 234.4000000000 False False 315 209 132 94 422 5235 2387.3100000000 105 5235 8 7 2386.4800000000 2388.2500000000 1.7700000000 473 8488 1.0000000000 1 1 2387.3100000000 66.1428571428 7 50 66.1428571428 False False 52 72 75 67 60 76 61 5236 2408.9300000000 105 5236 5 5 2408.7600000000 2409.0000000000 0.2400000000 481 8486 1.0000000000 1 1 2408.9300000000 515.2000000000 5 100 515.2000000000 False False 643 605 429 292 607 5237 2412.2400000000 105 5237 66 64 2411.2600000000 2413.1700000000 1.9100000000 481 8487 1.0000000000 1 1 2412.2400000000 157.5312500000 64 100 157.5312500000 False False 83 88 224 144 147 274 198 325 108 126 186 222 111 166 225 152 142 178 182 169 171 87 94 105 165 133 135 69 54 88 255 82 146 121 213 127 209 186 163 212 225 263 107 111 120 155 171 123 90 153 174 107 298 87 123 68 134 163 241 122 186 70 313 213 5238 2414.6300000000 105 5238 5 5 2414.1200000000 2414.9700000000 0.8500000000 481 4578 7.0000000000 1 1 2414.6300000000 136.6000000000 5 100 136.6000000000 False False 192 61 100 94 236 5239 2433.9700000000 105 5239 71 69 2433.2200000000 2434.9500000000 1.7300000000 488 8485 1.0000000000 1 1 2433.9700000000 202.3043478260 69 100 202.3043478260 False False 128 127 389 149 239 441 260 564 139 116 258 89 368 183 176 300 173 184 66 204 312 256 160 119 115 162 212 169 160 103 97 123 372 104 163 165 256 122 303 237 163 191 259 322 112 95 156 192 204 208 112 221 239 153 459 110 120 99 67 209 217 78 297 131 254 95 72 421 440 5240 2442.4400000000 105 5240 6 6 2441.9800000000 2443.2300000000 1.2500000000 490 8483 1.0000000000 1 1 2442.4400000000 76.3333333333 6 67 76.3333333333 False False 113 106 68 56 59 56 5241 2448.3500000000 105 5241 10 5 2447.5500000000 2449.5100000000 1.9600000000 491 8484 1.0000000000 1 1 2448.3500000000 98.8000000000 5 100 98.8000000000 False False 120 82 97 60 135 5242 2458.5300000000 105 5242 5 5 2457.9100000000 2459.2300000000 1.3200000000 492 5572 0.5333333333 18 30 2458.3400000000 622.1135310171 5 100 667.2000000000 False False 802 746 481 336 971 5243 2463.1500000000 105 5243 67 62 2462.3200000000 2464.4000000000 2.0800000000 494 8482 1.0000000000 1 1 2463.1500000000 184.1935483870 62 100 184.1935483870 False False 185 91 349 78 218 401 218 527 80 127 253 250 126 193 208 107 150 189 173 98 113 137 147 178 83 147 108 85 104 291 109 156 127 146 95 304 247 107 176 286 225 77 114 145 153 160 103 215 237 98 408 128 121 83 194 233 351 121 225 96 388 378 5244 2490.8000000000 105 5244 47 42 2489.7300000000 2491.9300000000 2.2000000000 504 8480 1.0000000000 1 1 2490.8000000000 108.2619047619 42 100 108.2619047619 False False 162 81 106 189 86 316 58 140 92 62 67 118 81 58 90 118 93 57 98 56 151 97 88 128 109 86 121 106 96 56 83 98 63 76 82 193 101 132 53 106 215 179 5245 2496.8100000000 105 5245 66 62 2495.8600000000 2498.0200000000 2.1600000000 506 8481 1.0000000000 1 1 2496.8100000000 104.2580645161 62 100 104.2580645161 False False 72 84 127 99 167 63 292 126 86 99 52 85 233 64 71 91 84 94 84 71 129 142 95 62 65 123 71 107 161 90 90 96 151 102 116 173 148 93 124 93 128 75 82 61 70 113 88 133 94 96 181 91 120 63 93 90 110 65 76 88 93 79 5246 2572.0300000000 105 5246 22 17 2570.5500000000 2572.6400000000 2.0900000000 524 4977 6.0000000000 1 1 2572.0300000000 76.2352941176 17 83 76.2352941176 False False 67 136 106 85 66 85 53 54 79 63 60 61 100 64 79 64 74 5247 2604.2600000000 105 5247 24 20 2603.3800000000 2604.8800000000 1.5000000000 530 8479 1.0000000000 1 1 2604.2600000000 84.3500000000 20 40 84.3500000000 False False 63 102 67 84 171 54 79 103 88 78 84 96 57 94 71 85 62 80 94 75 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 5248 2621.1900000000 105 5248 88 88 2619.1600000000 2622.8200000000 3.6600000000 531 5012 0.6558441558 30 154 2621.2200000000 5118.3023849744 88 100 13803.8636363636 False False 13186 11143 6798 16696 12939 19401 19791 19744 16359 2293 20505 15549 17842 14115 18488 7878 8978 20818 22594 18253 14051 7100 22080 19711 22611 1528 20207 7993 13865 10691 1099 6106 22372 3378 14127 21546 8260 18497 7521 17615 13375 22319 4406 21774 16981 22361 8130 18756 15650 15703 19246 21559 21771 12410 15993 4959 21503 12387 16535 5907 5787 6439 9991 18888 22154 19209 19218 14311 7784 10710 8458 6148 2086 9893 1555 15332 22011 3216 15615 14424 11377 19623 7491 18581 3848 21680 19035 4423 5249 2624.3200000000 105 5249 6 6 2623.8900000000 2624.5700000000 0.6800000000 532 8445 2.0000000000 1 1 2624.3200000000 13046.5000000000 6 50 13046.5000000000 False False 10812 18370 12660 11030 9507 15900 5250 2668.3200000000 105 5250 12 11 2667.4600000000 2668.7400000000 1.2800000000 546 4936 0.4166666666 46 60 2668.1800000000 188.8937676886 11 100 135.2727272727 False False 158 118 70 120 51 62 135 210 278 59 227 5251 2701.0600000000 105 5251 9 9 2700.5200000000 2701.5900000000 1.0700000000 556 8544 1.0000000000 1 1 2701.0600000000 97.7777777777 9 67 97.7777777777 False False 80 59 59 64 80 60 59 69 350 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 5252 2716.5000000000 105 5252 5 5 2716.4500000000 2716.6700000000 0.2200000000 561 4902 0.8550724637 12 138 2716.5000000000 1949.0456450860 5 100 1950.4000000000 False False 1839 1240 1538 991 4144 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 5253 2721.9200000000 105 5253 44 34 2720.6700000000 2722.6800000000 2.0100000000 562 4831 1.8571428571 19 21 2721.9200000000 1178.6154027101 34 100 260.6176470588 False False 76 55 83 78 1343 65 71 61 104 61 89 128 829 133 706 148 108 237 119 146 144 73 92 144 57 55 65 89 62 69 875 2345 67 84 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 5254 2733.4800000000 105 5254 16 11 2732.8000000000 2734.0900000000 1.2900000000 565 4805 0.3170731707 21 41 2733.5600000000 189.9709567291 11 100 132.7272727272 False False 65 112 80 90 234 72 211 230 79 112 175 5255 2742.3900000000 105 5255 5 5 2742.1500000000 2742.7600000000 0.6100000000 567 4866 0.7727272727 28 44 2742.4400000000 341.9921172272 5 100 355.6000000000 False False 322 227 294 209 726 5256 2789.1400000000 105 5256 49 37 2787.1000000000 2790.8800000000 3.7800000000 576 5253 0.2500000000 7 12 2789.2800000000 164.2918223899 37 67 108.8108108108 False False 115 127 111 58 77 191 161 92 95 71 135 117 125 81 83 124 71 81 162 150 70 91 139 68 113 147 93 75 73 82 119 63 155 172 92 77 170 5257 2800.1700000000 105 5257 29 26 2799.1400000000 2801.3700000000 2.2300000000 578 8545 1.0000000000 1 1 2800.1700000000 74.2307692307 26 67 74.2307692307 False False 62 53 85 83 94 61 71 64 52 87 69 77 131 55 79 65 62 85 94 69 71 75 66 79 80 61 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 5258 2806.9200000000 105 5258 6 5 2806.7600000000 2807.2600000000 0.5000000000 579 5267 0.7272727272 33 55 2807.0300000000 223.2180434825 5 100 407.6000000000 False False 562 240 231 283 722 5259 2809.2200000000 105 5259 7 7 2808.4100000000 2809.9300000000 1.5200000000 579 5265 0.3478260869 20 23 2809.4600000000 105.7540269291 7 50 71.1428571428 False False 58 60 63 134 63 61 59 5260 2832.9800000000 105 5260 5 5 2832.8900000000 2833.3600000000 0.4700000000 585 5158 0.8395061728 22 162 2833.0900000000 3392.9552827678 5 100 5248.2000000000 False False 5321 2672 3951 2618 11679 5261 2851.9000000000 105 5261 8 6 2850.9400000000 2853.0400000000 2.1000000000 589 6154 2.0000000000 1 1 2851.9000000000 81.0000000000 6 67 81.0000000000 False False 87 64 112 82 72 69 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 5262 2866.2700000000 105 5262 5 5 2865.8400000000 2866.5300000000 0.6900000000 593 5203 0.7200000000 26 75 2866.2700000000 552.0918808459 5 100 671.0000000000 False False 678 330 496 340 1511 5263 2902.8200000000 105 5263 8 5 2901.5300000000 2903.9300000000 2.4000000000 600 8546 1.0000000000 1 1 2902.8200000000 118.6000000000 5 50 118.6000000000 False False 146 73 50 261 63 5264 2915.3500000000 105 5264 25 23 2913.1400000000 2916.8500000000 3.7100000000 602 8548 1.0000000000 1 1 2915.3500000000 106.6521739130 23 83 106.6521739130 False False 116 378 69 251 117 51 56 67 56 104 70 69 59 54 55 87 90 137 120 89 71 67 220 5265 2958.8300000000 105 5265 7 7 2958.2700000000 2959.2300000000 0.9600000000 611 8547 1.0000000000 1 1 2958.8300000000 101.0000000000 7 67 101.0000000000 False False 82 179 84 104 64 115 79 5266 2994.1900000000 105 5266 27 22 2991.3700000000 2997.4000000000 6.0300000000 618 8549 1.0000000000 2 2 2993.7700000000 100.0000000000 22 80 96.6818181818 False False 85 76 58 121 141 72 158 116 67 59 89 94 110 123 118 116 80 54 92 99 113 86 5267 3085.2700000000 105 5267 38 35 3084.3100000000 3087.0900000000 2.7800000000 638 5250 3.0000000000 1 1 3085.2700000000 94.0857142857 35 83 94.0857142857 False False 114 64 91 157 67 114 133 86 103 113 155 80 57 72 72 110 50 57 86 70 53 105 72 88 85 156 96 79 74 163 101 95 115 78 82 5268 3095.4200000000 105 5268 5 5 3095.2000000000 3095.9000000000 0.7000000000 641 5118 0.6363636363 38 55 3095.7300000000 196.3188519493 5 100 216.6000000000 False False 260 115 161 116 431 5269 3199.9200000000 105 5269 8 7 3198.8000000000 3201.0300000000 2.2300000000 663 8550 1.0000000000 1 1 3199.9200000000 62.4285714285 7 33 62.4285714285 False False 65 61 80 52 51 73 55 5270 3271.6000000000 105 5270 15 15 3270.4500000000 3272.9200000000 2.4700000000 674 8551 1.0000000000 1 1 3271.6000000000 235.8000000000 15 83 235.8000000000 False False 72 673 70 275 310 405 212 207 168 153 211 159 149 143 330 5271 3345.9500000000 105 5271 43 32 3344.2500000000 3348.2600000000 4.0100000000 697 5137 0.6800000000 4 25 3345.6700000000 437.4608027283 32 100 193.8125000000 False False 136 108 90 586 195 168 62 126 328 141 149 84 322 117 81 60 148 71 138 72 316 364 105 155 217 117 224 1021 113 112 205 71 5272 3600.0000000000 105 5272 13 12 3598.8400000000 3600.7700000000 1.9300000000 769 8553 1.0000000000 1 1 3600.0000000000 73.5000000000 12 33 73.5000000000 False False 66 55 94 69 65 73 82 77 73 85 60 83 5273 1024.8200000000 106 5273 5 5 1024.2000000000 1025.2300000000 1.0300000000 12 8552 1.0000000000 1 1 1024.8200000000 64.2000000000 5 40 64.2000000000 False False 73 72 54 61 61 5274 1031.3600000000 106 5274 99 94 1030.8600000000 1031.9300000000 1.0700000000 15 21 14.0000000000 1 1 1031.3600000000 238.0000000000 94 100 238.0000000000 False False 268 232 344 159 244 359 302 332 366 166 159 252 221 264 188 239 263 251 261 348 289 214 224 288 244 106 174 332 276 239 248 128 199 325 195 365 333 197 188 203 406 285 264 162 212 166 100 97 191 317 198 114 125 373 347 261 236 253 229 63 198 332 293 259 194 188 323 77 259 298 362 199 100 285 190 250 193 196 192 194 115 286 378 122 302 229 276 369 241 121 128 370 240 229 5275 1048.3800000000 106 5275 32 29 1046.7300000000 1049.9800000000 3.2500000000 20 8554 1.0000000000 1 1 1048.3800000000 67.2068965517 29 67 67.2068965517 False False 58 60 77 73 84 62 70 64 58 61 76 54 68 57 65 75 61 54 82 66 79 62 59 71 68 83 68 59 75 5276 1060.6100000000 106 5276 5 5 1060.5300000000 1061.0900000000 0.5600000000 21 27 0.6956521739 42 46 1060.6400000000 138.2326175867 5 100 485.4000000000 False False 469 438 479 358 683 5277 1075.2000000000 106 5277 28 21 1074.2600000000 1076.0400000000 1.7800000000 24 8555 1.0000000000 1 1 1075.2000000000 88.0476190476 21 50 88.0476190476 False False 70 50 105 57 74 82 78 87 69 140 86 98 60 125 168 69 83 94 88 61 105 5278 1084.6600000000 106 5278 96 85 1083.7600000000 1085.6200000000 1.8600000000 27 8556 0.6666666666 3 3 1084.6600000000 100.0000000000 85 100 149.2117647058 False False 148 162 134 159 140 133 132 212 149 169 208 154 108 179 92 114 218 247 179 145 83 165 168 224 195 154 147 86 107 222 97 139 180 121 127 161 226 155 126 179 215 142 71 97 173 109 80 190 220 201 214 195 120 97 210 134 195 98 122 62 155 165 205 156 196 71 158 127 114 87 82 87 156 132 206 132 110 124 187 121 155 62 202 176 128 5279 1089.1800000000 106 5279 92 91 1087.9400000000 1092.6100000000 4.6700000000 27 56 1.0000000000 10 10 1089.1100000000 100.0000000000 91 100 292.1098901098 False False 299 242 230 252 209 494 397 558 550 127 203 473 217 314 119 411 325 365 556 521 379 154 427 481 350 109 65 435 264 142 271 91 217 380 217 260 232 205 332 306 528 435 211 137 256 414 163 71 237 313 165 101 247 366 464 489 292 251 208 271 360 213 222 171 223 424 226 459 553 259 282 266 260 215 258 189 311 70 406 389 186 501 198 303 304 252 167 111 464 285 257 5280 1103.6700000000 106 5280 23 21 1102.6400000000 1104.4500000000 1.8100000000 30 8533 1.0000000000 1 1 1103.6700000000 75.5714285714 21 83 75.5714285714 False False 66 60 61 63 61 136 56 68 68 62 89 106 64 71 84 69 82 92 73 73 83 5281 1131.3900000000 106 5281 34 31 1130.8000000000 1132.3900000000 1.5900000000 36 8534 1.0000000000 1 2 1131.4100000000 105.0740614583 31 100 87.1290322580 False False 60 74 76 63 107 176 75 121 101 51 80 92 74 89 62 60 69 95 79 60 67 114 108 83 58 62 108 77 118 69 173 5282 1140.8400000000 106 5282 5 5 1139.9800000000 1141.2900000000 1.3100000000 38 106 1.0000000000 22 43 1140.7500000000 372.6609566367 5 100 1557.0000000000 False False 1889 1306 1487 396 2707 5283 1177.7700000000 106 5283 25 24 1176.9100000000 1178.9900000000 2.0800000000 49 126 1.6666666666 3 3 1178.2600000000 100.0000000000 24 100 199.0000000000 False False 234 136 257 60 262 118 69 174 215 216 167 300 516 226 246 182 233 232 138 91 205 305 124 70 5284 1197.5200000000 106 5284 94 91 1196.8000000000 1198.9200000000 2.1200000000 53 142 0.7500000000 3 4 1197.4600000000 239.7034970219 91 100 306.8571428571 False False 424 559 417 98 99 792 136 583 682 66 200 86 151 487 154 430 316 93 180 467 388 518 245 598 225 76 222 236 302 85 647 192 303 358 432 273 632 480 240 482 120 309 231 211 239 115 395 590 112 79 119 268 187 182 620 361 391 82 138 445 198 352 253 373 407 87 168 549 179 62 533 399 755 437 329 234 644 88 506 67 104 794 58 319 102 325 170 298 94 122 370 5285 1236.7000000000 106 5285 104 94 1235.9500000000 1237.6600000000 1.7100000000 67 173 1.0000000000 3 3 1236.7000000000 100.0000000000 94 100 145.0000000000 False False 135 163 105 114 94 224 179 166 210 193 169 195 107 172 154 204 216 137 220 177 174 108 150 176 162 143 119 188 83 88 171 106 103 142 103 125 179 93 169 109 176 228 124 143 134 197 123 145 125 103 100 66 128 194 137 197 189 99 121 68 133 161 164 168 97 163 130 88 142 188 214 132 133 123 111 139 142 162 115 110 130 144 148 198 216 123 164 115 90 112 112 195 119 127 5286 1255.1400000000 106 5286 107 82 1252.9100000000 1256.2900000000 3.3800000000 71 8535 1.0000000000 1 1 1255.1400000000 156.8902439024 82 100 156.8902439024 False False 105 140 58 97 127 155 130 228 146 224 341 199 62 142 240 318 240 144 244 183 220 196 182 277 142 154 134 110 271 107 168 56 118 130 114 298 230 107 100 141 226 199 107 162 57 93 254 161 193 84 149 102 106 111 81 135 117 208 148 124 185 80 101 126 205 197 166 125 204 198 146 211 131 200 74 122 113 104 123 250 79 130 5287 1259.3000000000 106 5287 79 73 1258.1300000000 1259.7700000000 1.6400000000 72 5996 2.0000000000 1 1 1259.3000000000 103.7945205479 73 100 103.7945205479 False False 83 92 65 113 86 104 112 412 80 99 116 107 77 87 117 78 76 56 104 94 89 206 104 66 95 331 91 92 87 62 64 123 111 60 83 60 85 95 80 85 71 94 83 96 64 92 97 90 110 57 81 109 108 86 105 89 80 56 64 76 131 75 90 211 111 65 430 138 85 63 64 98 81 5288 1263.1200000000 106 5288 90 85 1262.6400000000 1263.6800000000 1.0400000000 73 5358 6.3333333333 2 3 1263.1200000000 100.0000000000 85 100 299.6588235294 False False 473 166 210 105 150 320 144 276 270 663 196 240 382 206 117 102 165 366 962 251 263 303 756 251 112 788 165 73 160 468 386 53 186 347 389 285 159 515 238 246 214 227 713 871 428 295 197 121 784 450 447 175 446 92 97 237 136 69 173 155 175 114 191 863 149 244 130 284 303 242 57 324 70 663 103 523 65 251 317 545 698 183 456 190 97 5289 1296.2700000000 106 5289 27 24 1295.6600000000 1297.2400000000 1.5800000000 85 333 2.0000000000 1 1 1296.2700000000 185.0833333333 24 100 185.0833333333 False False 264 112 281 232 188 272 243 273 192 352 150 230 233 141 154 218 85 84 166 196 87 101 124 64 5290 1308.2200000000 106 5290 58 39 1306.6600000000 1310.9400000000 4.2800000000 90 8536 1.0000000000 1 1 1308.2200000000 88.1538461538 39 83 88.1538461538 False False 78 71 92 82 89 104 72 87 88 60 121 64 128 60 105 92 104 109 57 75 72 80 131 154 58 67 128 76 115 62 87 90 85 81 130 75 54 52 103 5291 1320.1400000000 106 5291 35 28 1319.2300000000 1320.7000000000 1.4700000000 95 301 2.0000000000 1 1 1320.1400000000 73.3214285714 28 100 73.3214285714 False False 79 59 57 113 64 90 101 61 71 52 82 71 63 83 67 79 95 68 64 110 64 71 83 58 60 67 62 59 5292 1335.5400000000 106 5292 5 5 1335.4900000000 1335.7100000000 0.2200000000 103 404 0.8923076923 45 65 1335.6200000000 254.5795378853 5 100 715.8000000000 False False 1049 720 633 437 740 5293 1391.2600000000 106 5293 6 5 1390.4700000000 1391.3400000000 0.8700000000 125 8539 1.0000000000 1 1 1391.2600000000 66.2000000000 5 50 66.2000000000 False False 51 75 54 72 79 5294 1411.8100000000 106 5294 5 5 1411.5400000000 1411.8900000000 0.3500000000 132 8537 1.0000000000 1 1 1411.8100000000 66.6000000000 5 67 66.6000000000 False False 83 69 59 65 57 5295 1417.9100000000 106 5295 8 5 1417.2700000000 1418.4900000000 1.2200000000 135 8538 1.0000000000 1 2 1418.2800000000 100.0000000000 5 100 157.0000000000 False False 257 125 115 95 193 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 5296 1463.0000000000 106 5296 48 48 1462.1700000000 1464.2700000000 2.1000000000 150 549 0.8225806451 59 62 1462.7000000000 902.0009847140 48 100 359.4583333333 False False 90 1288 417 404 1617 77 1399 110 291 674 273 331 210 76 125 706 118 150 380 393 278 265 99 608 115 294 344 144 86 80 352 230 139 132 336 212 352 600 128 510 499 1006 103 95 97 103 86 832 5297 1477.2800000000 106 5297 84 83 1476.5000000000 1478.1600000000 1.6600000000 156 736 0.8803418803 98 117 1477.3100000000 193.6462807952 83 100 514.7831325301 False False 1141 628 571 290 140 1237 628 959 218 397 166 1378 112 529 556 169 303 1459 585 1073 439 401 219 131 401 569 501 136 680 317 295 819 402 939 581 433 257 582 125 663 284 463 226 1065 478 75 120 711 363 290 569 339 342 208 582 242 449 452 516 590 117 1603 194 917 501 783 773 884 181 922 147 1120 61 200 1251 627 267 890 332 532 179 95 358 5298 1500.0000000000 106 5298 8 7 1499.5300000000 1500.2000000000 0.6700000000 162 8541 1.0000000000 1 1 1500.0000000000 65.0000000000 7 33 65.0000000000 False False 60 64 58 77 67 65 64 5299 1521.9000000000 106 5299 8 7 1521.4500000000 1523.0900000000 1.6400000000 170 8540 1.0000000000 1 1 1521.9000000000 63.7142857142 7 50 63.7142857142 False False 58 50 75 57 71 77 58 5300 1524.6200000000 106 5300 5 5 1524.3100000000 1525.0100000000 0.7000000000 170 688 0.7391304347 20 23 1524.5600000000 163.7092536967 5 100 190.6000000000 False False 336 150 145 95 227 5301 1528.3100000000 106 5301 16 15 1527.6900000000 1528.8500000000 1.1600000000 171 856 0.1666666666 14 18 1528.4500000000 119.4387894071 15 50 75.4000000000 False False 79 101 67 80 65 128 78 82 71 55 64 69 58 75 59 5302 1545.2500000000 106 5302 8 6 1544.8100000000 1545.5800000000 0.7700000000 179 906 14.0000000000 1 1 1545.2500000000 74.5000000000 6 100 74.5000000000 False False 97 79 56 65 62 88 5303 1571.5000000000 106 5303 52 52 1570.4500000000 1572.0200000000 1.5700000000 191 1059 5.0000000000 1 2 1571.5000000000 179.6168369988 52 100 134.3269230769 False False 60 140 52 135 166 142 249 358 100 133 144 94 304 100 59 148 149 98 180 129 84 218 104 111 61 133 107 69 154 64 85 130 142 263 197 55 63 94 64 63 155 149 59 118 151 109 299 101 52 192 233 166 5304 1583.4900000000 106 5304 8 7 1583.2300000000 1584.0100000000 0.7800000000 197 1043 2.0000000000 1 1 1583.4900000000 70.7142857142 7 50 70.7142857142 False False 67 72 57 83 73 58 85 5305 1601.9900000000 106 5305 15 12 1600.5400000000 1602.6100000000 2.0700000000 206 933 0.2500000000 23 24 1601.6000000000 105.7154992527 12 100 92.3333333333 False False 68 72 95 58 107 140 117 85 121 63 106 76 5306 1612.9000000000 106 5306 14 14 1612.4600000000 1614.2300000000 1.7700000000 210 8542 1.0000000000 1 2 1612.8400000000 107.9542081783 14 100 76.0714285714 False False 77 94 99 55 75 59 66 71 80 75 71 65 63 115 5307 1629.4600000000 106 5307 32 31 1628.5200000000 1630.0300000000 1.5100000000 220 1259 0.8400000000 112 125 1629.1000000000 280.3373150203 31 100 431.7096774193 False False 447 84 64 544 662 329 763 703 287 77 785 82 311 133 883 481 193 886 650 636 80 63 922 201 700 559 383 320 137 925 93 5308 1632.4300000000 106 5308 12 10 1631.8300000000 1632.8900000000 1.0600000000 221 8543 1.0000000000 1 1 1632.4300000000 66.3000000000 10 40 66.3000000000 False False 72 59 65 69 75 52 62 85 64 60 5309 1645.4700000000 106 5309 8 8 1645.0500000000 1645.7200000000 0.6700000000 228 1392 3.0000000000 1 1 1645.4700000000 111.0000000000 8 80 111.0000000000 False False 270 50 64 77 105 93 96 133 5310 1663.8600000000 106 5310 5 5 1663.7600000000 1664.2900000000 0.5300000000 236 1147 2.7500000000 2 4 1664.3000000000 288.7356909223 5 100 590.6000000000 False False 787 435 401 614 716 5311 1668.4500000000 106 5311 19 19 1667.3300000000 1669.3700000000 2.0400000000 236 1249 6.0000000000 1 1 1668.4500000000 238.5789473684 19 100 238.5789473684 False False 339 417 171 295 401 68 195 230 178 174 470 439 287 97 286 60 90 211 125 5312 1709.9000000000 106 5312 68 65 1708.8900000000 1710.9300000000 2.0400000000 251 8528 1.0000000000 1 1 1709.9000000000 99.0769230769 65 100 99.0769230769 False False 68 92 85 59 125 104 120 173 112 182 127 65 110 139 114 120 56 97 211 119 131 77 63 75 99 79 109 61 70 185 67 101 57 150 105 67 99 86 140 93 94 75 65 94 93 71 71 92 84 163 107 91 66 81 55 91 119 83 123 59 81 106 70 139 75 5313 1713.6400000000 106 5313 5 5 1713.2100000000 1713.7800000000 0.5700000000 252 1505 3.5000000000 4 4 1713.6200000000 100.0000000000 5 100 110.2000000000 False False 121 106 69 102 153 5314 1722.6800000000 106 5314 14 14 1722.2600000000 1722.9100000000 0.6500000000 256 1440 21.0000000000 1 1 1722.6800000000 109.6428571428 14 100 109.6428571428 False False 265 69 71 134 105 85 102 79 103 57 98 240 73 54 5315 1747.7000000000 106 5315 53 50 1747.2200000000 1748.3900000000 1.1700000000 265 1738 0.4285714285 5 7 1747.7100000000 161.6478603482 50 100 96.1200000000 False False 76 55 60 125 99 62 70 115 96 89 58 161 66 73 73 158 130 70 129 66 54 84 82 160 77 96 244 60 93 56 120 159 210 67 84 68 115 71 109 71 60 69 115 60 82 64 65 174 108 98 5316 1776.6800000000 106 5316 5 5 1776.4400000000 1776.8200000000 0.3800000000 276 1614 0.5483870967 7 31 1775.0500000000 1029.8387942220 5 100 2424.6000000000 False False 3465 1849 1347 2232 3230 5317 1791.2300000000 106 5317 11 11 1789.9700000000 1792.0100000000 2.0400000000 280 2174 2.0000000000 13 24 1791.3300000000 264.6357319430 11 100 1547.6363636363 False False 69 61 4341 51 2842 2705 66 71 82 2568 4168 5318 1804.6600000000 106 5318 88 85 1803.0500000000 1805.7400000000 2.6900000000 284 2051 0.8278688524 116 122 1804.6200000000 150.3418386175 85 100 495.8235294117 False False 897 973 386 174 738 73 333 624 117 153 833 96 527 132 580 1202 844 153 1185 1017 484 405 210 339 81 148 819 134 393 60 769 455 471 1120 400 721 240 754 375 999 202 302 421 245 128 452 367 190 875 296 115 148 998 309 470 990 984 842 455 225 357 938 71 177 1218 163 762 938 688 554 409 251 832 964 142 191 1064 920 121 804 147 279 108 120 499 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5319 1813.7800000000 106 5319 109 82 1812.1000000000 1817.9300000000 5.8300000000 287 1851 0.5865384615 91 104 1813.6900000000 181.3404507674 82 100 1234.4268292682 False False 916 626 600 2023 2322 1122 2013 1296 1177 1259 1994 1376 974 2009 99 1490 1885 1304 1469 1784 745 1475 1327 1400 1281 1331 1899 453 770 1652 72 1937 2056 516 1341 619 1308 731 1272 436 1503 1307 1298 884 1198 1912 1955 1296 1262 1368 797 2118 83 2071 1804 1918 74 279 384 770 2291 1879 1441 2173 735 604 952 588 708 796 949 2091 1018 1759 1579 1309 945 1620 493 1278 1299 76 5320 1835.4700000000 106 5320 5 5 1835.3200000000 1835.6800000000 0.3600000000 294 1829 0.7282608695 84 92 1835.6200000000 121.8880081694 5 100 235.0000000000 False False 454 187 155 71 308 5321 1840.6900000000 106 5321 13 12 1839.6800000000 1841.1900000000 1.5100000000 296 2634 4.0000000000 5 7 1840.3000000000 132.9056426976 12 100 221.5833333333 False False 898 60 315 258 57 125 56 60 75 116 553 86 5322 1850.9800000000 106 5322 75 67 1850.2200000000 1851.8000000000 1.5800000000 301 2495 0.4640000000 60 125 1851.0500000000 2968.7809028811 67 100 579.8656716417 False False 641 113 208 70 228 106 691 103 731 102 110 78 1977 1168 81 296 134 971 537 669 136 367 3221 68 2674 435 160 87 3266 83 2287 58 2602 221 109 88 215 64 610 2282 1321 89 107 88 101 66 109 88 1728 80 129 73 73 94 60 157 441 773 73 759 147 68 1576 558 71 1836 139 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 5323 1860.3800000000 106 5323 70 65 1859.5900000000 1861.0300000000 1.4400000000 304 2385 0.4844720496 58 161 1860.5200000000 2468.9775436578 65 100 652.3076923076 False False 594 125 70 67 211 236 73 740 79 785 118 125 78 2371 1173 112 348 162 1125 588 675 156 384 3681 62 3105 523 185 73 3562 51 2402 3074 240 105 71 206 573 2412 1601 88 156 118 100 69 113 114 1904 55 150 108 76 74 141 479 778 84 851 118 1686 526 75 2018 115 83 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 5324 1865.8600000000 106 5324 5 5 1865.7400000000 1865.9800000000 0.2400000000 305 2318 0.8727272727 78 110 1865.8400000000 341.2477707129 5 100 589.2000000000 False False 695 611 353 483 804 5325 1867.1700000000 106 5325 6 5 1866.9100000000 1867.4900000000 0.5800000000 305 8529 1.0000000000 1 1 1867.1700000000 94.2000000000 5 100 94.2000000000 False False 136 75 108 75 77 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 5326 1876.7900000000 106 5326 79 75 1875.7100000000 1877.6000000000 1.8900000000 308 3174 0.7454545454 41 55 1876.8000000000 3597.7633706673 75 100 686.6666666666 False False 546 127 102 65 130 279 259 326 160 1968 76 87 870 81 108 91 62 2249 1336 80 199 287 1040 1323 758 133 141 854 128 4084 162 3535 448 144 4182 71 2994 2497 227 79 61 379 100 624 2458 947 98 184 157 161 137 62 204 117 2480 79 200 77 112 122 325 1287 992 211 2108 146 101 62 1928 628 63 75 2157 175 195 5327 1881.9300000000 106 5327 13 13 1881.5600000000 1882.1800000000 0.6200000000 311 3157 21.0000000000 1 1 1881.9300000000 198.3846153846 13 100 198.3846153846 False False 128 115 308 203 84 95 239 315 297 176 214 138 267 5328 1884.3900000000 106 5328 6 6 1883.8700000000 1884.6600000000 0.7900000000 311 3159 2.0000000000 1 1 1884.3900000000 81.0000000000 6 50 81.0000000000 False False 59 65 61 63 165 73 5329 1893.4700000000 106 5329 11 10 1892.9700000000 1893.8900000000 0.9200000000 313 3294 0.3181818181 16 44 1893.5600000000 182.0325430790 10 50 125.7000000000 False False 171 81 68 89 89 66 66 292 54 281 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 5330 1897.3700000000 106 5330 23 22 1896.8300000000 1897.7500000000 0.9200000000 314 3345 0.5263157894 33 38 1897.2500000000 346.9353442840 22 100 211.9545454545 False False 202 89 240 149 109 150 91 100 474 417 444 335 224 68 273 95 265 148 127 238 218 207 5331 1900.0600000000 106 5331 20 16 1898.8800000000 1900.6000000000 1.7200000000 314 8530 1.0000000000 1 1 1900.0600000000 62.1875000000 16 67 62.1875000000 False False 74 77 66 65 54 54 71 61 69 54 50 60 68 56 59 57 5332 1917.3400000000 106 5332 13 12 1916.9300000000 1917.9600000000 1.0300000000 316 2686 1.5000000000 3 4 1917.3600000000 113.6873263291 12 100 127.0000000000 False False 63 199 201 97 136 73 114 103 177 76 88 197 5333 1940.2600000000 106 5333 72 72 1939.4100000000 1940.8700000000 1.4600000000 326 2950 10.0000000000 1 1 1940.2600000000 322.1666666666 72 100 322.1666666666 False False 104 89 63 467 187 157 272 381 138 493 438 247 133 283 89 492 631 165 83 103 481 424 685 757 92 134 86 104 853 160 686 434 1255 559 69 778 793 616 170 529 249 362 856 508 612 90 350 281 115 615 61 66 143 338 119 290 73 62 204 80 192 89 238 224 101 128 396 99 508 61 629 377 5334 1944.0900000000 106 5334 7 6 1943.9500000000 1944.3500000000 0.4000000000 327 3037 2.3333333333 2 3 1945.6300000000 100.0000000000 6 100 167.3333333333 False False 81 221 140 108 157 297 5335 1984.1600000000 106 5335 5 5 1983.9300000000 1984.2800000000 0.3500000000 338 3740 0.9551282051 147 156 1984.1200000000 159.0986524214 5 100 224.8000000000 False False 301 210 129 167 317 5336 1997.4400000000 106 5336 32 31 1996.4600000000 1998.9000000000 2.4400000000 341 3897 3.0000000000 1 1 1997.4400000000 107.5161290322 31 100 107.5161290322 False False 105 78 287 158 61 130 110 75 59 106 85 111 70 80 141 63 80 66 88 106 60 87 115 70 62 63 333 209 79 131 65 5337 2045.6500000000 106 5337 11 10 2044.9200000000 2046.6100000000 1.6900000000 359 8531 1.0000000000 1 1 2045.6500000000 66.0000000000 10 60 66.0000000000 False False 76 59 55 68 69 66 62 75 57 73 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5338 2079.0500000000 106 5338 87 86 2078.2300000000 2080.4400000000 2.2100000000 374 3443 0.7272727272 93 99 2079.0900000000 124.5347866581 86 100 663.3255813953 False False 344 253 1165 392 1760 2307 403 677 2285 1323 490 555 361 299 2023 119 381 581 695 486 488 215 636 481 619 1241 675 265 155 837 1211 432 775 414 753 215 500 211 1035 306 496 120 658 939 395 229 498 2283 311 770 596 727 299 413 103 310 382 501 103 1125 268 283 157 2401 478 2251 1735 236 373 317 134 434 460 323 573 1519 649 144 309 551 235 324 113 820 2282 56 5339 2091.6100000000 106 5339 12 11 2090.7100000000 2092.7700000000 2.0600000000 378 8532 1.0000000000 1 1 2091.6100000000 64.0909090909 11 67 64.0909090909 False False 60 56 64 70 77 66 72 56 55 72 57 5340 2098.3800000000 106 5340 5 5 2097.9100000000 2099.0700000000 1.1600000000 380 3679 7.0000000000 1 1 2098.3800000000 95.0000000000 5 100 95.0000000000 False False 113 98 55 66 143 5341 2142.3200000000 106 5341 72 71 2141.3600000000 2144.3400000000 2.9800000000 395 4300 0.9328859060 121 149 2142.3100000000 907.9055277612 71 100 833.4507042253 False False 201 1158 190 1969 158 429 937 612 320 2436 310 151 351 1496 2150 597 241 1622 73 536 603 2462 574 1054 206 296 2338 1883 1784 110 303 1199 2748 1606 2043 63 2159 659 320 88 847 255 1507 595 567 690 1622 662 1562 1573 1946 207 126 1483 409 259 307 465 1270 208 96 416 221 84 1339 449 101 265 54 675 480 5342 2200.0000000000 106 5342 15 14 2199.4400000000 2201.1900000000 1.7500000000 411 5532 0.3750000000 8 8 2200.0000000000 100.0000000000 14 50 69.7142857142 False False 87 70 73 62 78 55 74 68 80 59 68 64 54 84 5343 2244.7400000000 106 5343 73 67 2243.7900000000 2245.6800000000 1.8900000000 427 3955 1.5000000000 2 8 2244.8200000000 711.5355737784 67 100 228.8656716417 False False 69 183 134 584 87 239 269 326 127 535 144 93 183 370 517 228 156 427 97 303 188 349 203 232 117 285 457 247 97 138 122 430 160 217 267 162 128 84 263 107 498 259 181 230 202 106 520 454 716 75 157 197 176 89 209 155 159 58 103 186 141 312 177 93 140 240 177 5344 2286.2500000000 106 5344 61 61 2284.4500000000 2289.4700000000 5.0200000000 438 4067 0.9178082191 113 146 2286.2100000000 278.3201543466 61 100 1290.4754098360 False False 1270 817 1190 1207 1834 1560 2029 975 867 1482 2663 1875 1018 549 1415 1136 2294 2456 680 232 2093 1275 1589 748 965 840 2612 1157 1802 326 1953 2602 1933 577 791 1022 2490 2281 2276 1162 432 1013 961 1366 188 1063 1837 931 578 326 558 560 1642 73 598 779 2546 828 1671 242 2484 5345 2291.2500000000 106 5345 55 54 2290.2900000000 2293.3500000000 3.0600000000 438 4145 38.0000000000 1 1 2291.2500000000 248.4444444444 54 100 248.4444444444 False False 189 83 131 145 116 268 159 459 98 105 143 934 358 107 135 106 322 429 55 260 126 212 112 89 92 548 145 219 256 517 262 61 84 111 459 814 1014 119 56 126 125 162 95 377 105 60 56 289 86 90 540 156 215 1036 5346 2301.5700000000 106 5346 7 7 2301.4600000000 2302.0000000000 0.5400000000 440 4686 2.7500000000 1 4 2301.6900000000 140.2078731760 7 100 113.0000000000 False False 65 126 65 143 129 88 175 5347 2304.2400000000 106 5347 5 5 2304.0000000000 2304.4200000000 0.4200000000 441 4723 16.0000000000 1 1 2304.2400000000 139.6000000000 5 100 139.6000000000 False False 177 122 107 105 187 5348 2359.6000000000 106 5348 5 5 2358.9500000000 2359.9000000000 0.9500000000 463 8516 1.0000000000 1 1 2359.6000000000 62.8000000000 5 33 62.8000000000 False False 59 68 55 55 77 5349 2408.7000000000 106 5349 5 5 2408.2800000000 2409.2900000000 1.0100000000 481 8517 1.0000000000 1 1 2408.7000000000 113.0000000000 5 100 113.0000000000 False False 99 83 74 76 233 5350 2621.1100000000 106 5350 88 88 2618.9600000000 2622.6000000000 3.6400000000 531 5034 11.0000000000 8 9 2621.2100000000 147.2395602400 88 100 1025.6477272727 False False 984 830 499 1631 1003 1509 1388 1448 1153 193 1552 1053 1371 1071 1394 577 680 1415 1414 1336 1083 536 1552 1368 1646 99 1410 528 972 802 73 464 1672 270 1020 1756 600 1352 556 1514 1031 1739 359 1750 1376 1602 647 1361 1152 1214 1527 1476 1621 862 1195 386 1551 897 1065 427 453 474 725 1387 1603 1368 1476 1101 605 754 647 492 181 772 110 1136 1610 246 1206 1046 774 1448 598 1494 291 1490 1413 345 5351 2624.5000000000 106 5351 6 6 2624.1300000000 2624.7500000000 0.6200000000 532 8515 1.0000000000 1 1 2624.5000000000 1245.6666666666 6 50 1245.6666666666 False False 1445 1237 1362 1087 928 1415 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 5352 2716.5000000000 106 5352 5 5 2716.1600000000 2716.8200000000 0.6600000000 561 4902 0.8550724637 108 138 2716.5000000000 277.6944212000 5 100 279.6000000000 False False 278 189 228 123 580 5353 2833.1800000000 106 5353 5 5 2832.5700000000 2833.2300000000 0.6600000000 585 5158 0.8395061728 121 162 2833.0900000000 358.8594635512 5 100 550.2000000000 False False 574 301 391 280 1205 5354 984.2100000000 107 5354 22 21 983.2200000000 985.3700000000 2.1500000000 1 8522 1.0000000000 1 1 984.2100000000 202.2380952380 21 67 202.2380952380 False False 89 487 80 166 67 73 118 119 93 175 171 80 122 166 159 80 173 169 511 899 250 5355 1025.4700000000 107 5355 7 6 1024.9800000000 1025.7200000000 0.7400000000 12 8523 1.0000000000 1 1 1025.4700000000 66.0000000000 6 50 66.0000000000 False False 57 72 85 54 59 69 5356 1031.1000000000 107 5356 83 70 1030.1100000000 1032.0200000000 1.9100000000 15 8519 1.0000000000 1 1 1031.1000000000 83.4000000000 70 100 83.4000000000 False False 76 64 122 79 78 97 104 83 87 89 106 83 60 59 97 173 82 85 73 78 78 59 55 86 105 107 70 83 60 80 101 72 111 82 85 62 71 50 65 103 74 124 110 69 68 88 87 66 76 65 72 102 79 85 55 84 72 65 65 72 86 164 72 64 68 119 70 99 72 86 5357 1048.3600000000 107 5357 95 94 1046.8200000000 1051.0300000000 4.2100000000 20 8520 0.7500000000 2 4 1048.3400000000 162.7812971398 94 100 362.6808510638 False False 376 433 395 118 291 574 519 401 599 434 287 65 355 625 332 573 653 99 264 478 553 357 392 272 171 416 324 84 329 270 479 473 417 109 314 400 179 341 395 371 99 500 188 400 165 101 217 456 441 298 337 357 131 159 224 269 446 379 377 369 118 607 169 581 311 556 458 371 362 459 577 323 414 419 405 426 400 489 431 383 440 507 320 644 514 338 476 298 362 169 406 212 356 361 5358 1060.7100000000 107 5358 5 5 1060.5100000000 1060.7800000000 0.2700000000 21 28 3.5000000000 1 2 1060.8100000000 214.7211552657 5 100 426.8000000000 False False 442 363 425 322 582 5359 1089.9500000000 107 5359 41 34 1088.1600000000 1091.6700000000 3.5100000000 27 8518 1.0000000000 1 1 1089.9500000000 76.3235294117 34 67 76.3235294117 False False 82 99 77 86 58 76 68 93 89 148 60 94 66 72 66 85 53 86 65 64 65 67 72 88 62 74 67 64 102 58 63 65 81 80 5360 1103.6400000000 107 5360 6 6 1102.8300000000 1104.1800000000 1.3500000000 30 8527 1.0000000000 1 1 1103.6400000000 55.6666666666 6 33 55.6666666666 False False 55 50 64 54 56 55 5361 1131.1900000000 107 5361 11 10 1130.7400000000 1132.1700000000 1.4300000000 36 8526 1.0000000000 1 1 1131.1900000000 65.7000000000 10 60 65.7000000000 False False 92 53 57 50 63 63 55 60 79 85 5362 1140.6500000000 107 5362 5 5 1140.0700000000 1141.3400000000 1.2700000000 38 106 1.0000000000 41 43 1140.7500000000 136.0474652407 5 100 562.4000000000 False False 652 483 578 148 951 5363 1169.9400000000 107 5363 38 36 1168.8200000000 1171.2300000000 2.4100000000 46 7357 1.0000000000 4 4 1169.9100000000 101.9712882161 36 100 88.0833333333 False False 52 84 109 73 89 86 61 66 76 85 104 129 85 139 83 69 82 75 142 64 59 82 153 180 153 77 94 64 64 58 60 72 91 83 65 63 5364 1177.7100000000 107 5364 12 11 1177.0100000000 1178.9900000000 1.9800000000 49 8525 1.0000000000 1 1 1177.7100000000 70.7272727272 11 83 70.7272727272 False False 51 71 62 77 95 75 77 62 64 56 88 5365 1197.4600000000 107 5365 95 94 1196.7700000000 1198.7300000000 1.9600000000 53 143 0.4000000000 3 5 1197.4600000000 164.1491760388 94 100 357.0957446808 False False 502 605 465 144 139 765 222 660 766 138 270 131 215 630 214 527 411 126 242 462 449 549 317 636 319 117 84 258 274 103 351 137 705 264 358 413 489 317 689 514 331 567 195 340 302 250 297 142 446 610 169 108 166 335 233 274 707 438 456 147 181 539 281 422 310 445 449 78 165 249 642 229 199 597 513 762 479 357 269 687 161 546 115 139 858 96 375 182 382 249 340 164 186 431 5366 1236.6900000000 107 5366 104 91 1235.4600000000 1237.6600000000 2.2000000000 67 8524 1.0000000000 1 1 1236.6900000000 111.3736263736 91 100 111.3736263736 False False 103 128 73 69 102 151 140 140 177 150 134 146 83 152 115 151 148 124 169 143 110 99 137 137 167 120 88 149 74 72 137 100 87 131 66 108 69 85 82 113 179 97 82 107 136 93 112 114 102 79 103 144 85 152 139 70 80 81 102 146 127 140 124 82 81 103 126 156 88 88 101 68 106 107 124 93 73 109 85 119 154 142 99 110 78 60 83 70 139 92 76 5367 1253.7800000000 107 5367 32 29 1252.8200000000 1255.3000000000 2.4800000000 71 193 2.0000000000 1 1 1253.7800000000 96.9655172413 29 100 96.9655172413 False False 78 56 94 154 81 117 60 97 71 55 170 91 138 99 129 150 148 68 80 148 63 105 76 52 54 67 112 114 85 5368 1259.2500000000 107 5368 23 22 1258.5800000000 1259.6000000000 1.0200000000 72 5976 0.2941176470 2 17 1259.3400000000 185.9882640150 22 100 94.7727272727 False False 90 75 68 217 59 76 68 76 67 60 105 190 78 66 65 59 61 67 109 124 236 69 5369 1263.1600000000 107 5369 88 88 1262.7700000000 1263.7700000000 1.0000000000 73 5394 13.5000000000 2 2 1263.1600000000 100.0000000000 88 100 995.7045454545 False False 1513 621 722 400 517 1161 483 1037 947 381 2178 775 821 1286 708 408 473 521 1254 2996 819 866 1056 2520 907 496 2549 617 349 552 177 1572 1195 252 678 1090 1398 976 643 1733 812 847 778 880 2456 2825 1390 993 701 519 2578 1462 1510 598 1357 330 408 878 495 267 572 542 605 412 603 2701 474 819 514 878 1078 753 249 1098 326 2072 374 282 1631 258 893 1088 1825 2364 660 1709 701 410 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 5370 1292.4100000000 107 5370 5 5 1292.1800000000 1293.0100000000 0.8300000000 84 6012 0.5000000000 14 18 1292.7900000000 157.9794731683 5 33 172.4000000000 False False 120 97 97 190 358 5371 1296.2400000000 107 5371 32 31 1295.8400000000 1296.7700000000 0.9300000000 85 320 7.0000000000 1 1 1296.2400000000 370.5161290322 31 100 370.5161290322 False False 752 80 76 328 649 128 591 263 75 135 566 492 695 456 76 801 471 518 514 329 66 557 594 216 254 543 538 194 320 132 77 5372 1320.2600000000 107 5372 14 13 1319.7100000000 1320.7500000000 1.0400000000 95 291 0.5000000000 4 4 1320.2600000000 100.0000000000 13 50 67.0769230769 False False 84 65 83 57 52 57 64 63 53 107 64 61 62 5373 1335.5200000000 107 5373 6 5 1335.3200000000 1335.8800000000 0.5600000000 103 422 51.0000000000 1 1 1335.5200000000 147.8000000000 5 100 147.8000000000 False False 238 149 126 77 149 5374 1462.8600000000 107 5374 50 48 1462.0300000000 1464.1800000000 2.1500000000 150 557 2.9285714285 9 14 1462.8600000000 822.1729628900 48 100 320.1041666666 False False 104 1125 380 339 1293 79 1302 112 243 616 249 319 205 80 120 611 110 147 327 334 253 245 78 553 112 254 324 131 83 96 314 224 154 138 267 181 298 532 96 458 387 890 86 87 86 126 76 741 5375 1477.3600000000 107 5375 85 83 1476.3400000000 1478.1700000000 1.8300000000 156 760 24.0000000000 2 4 1477.3400000000 163.4922497195 83 100 437.4096385542 False False 862 526 483 281 122 1036 504 779 179 314 134 63 1188 121 436 464 155 272 1268 511 902 349 349 200 81 355 505 466 109 572 287 263 725 320 816 484 358 193 494 112 574 264 390 190 930 423 82 142 584 321 233 501 306 286 190 493 223 339 373 422 444 109 1332 193 728 446 704 647 752 161 726 136 937 64 191 1129 567 217 688 280 458 168 324 5376 1500.1000000000 107 5376 5 5 1499.9100000000 1500.2000000000 0.2900000000 162 8411 1.0000000000 1 1 1500.1000000000 68.2000000000 5 33 68.2000000000 False False 64 63 76 63 75 5377 1514.0000000000 107 5377 5 5 1513.4400000000 1514.2000000000 0.7600000000 166 666 4.1250000000 4 8 1513.7800000000 165.3167487318 5 100 237.8000000000 False False 440 408 132 100 109 5378 1571.6100000000 107 5378 52 49 1570.4500000000 1573.2700000000 2.8200000000 191 8410 1.0000000000 1 1 1571.6100000000 118.8979591836 49 100 118.8979591836 False False 90 74 122 160 72 90 207 276 83 105 145 73 245 102 54 139 104 69 166 103 64 159 94 97 131 87 53 122 69 75 109 124 202 186 64 63 128 131 109 54 113 128 107 91 224 82 166 184 131 5379 1583.4400000000 107 5379 26 22 1582.9500000000 1584.6500000000 1.7000000000 197 1031 9.0000000000 2 2 1583.4400000000 100.0000000000 22 100 114.5000000000 False False 121 95 90 159 132 140 64 66 177 88 107 205 113 91 116 94 178 105 113 75 97 93 5380 1601.8900000000 107 5380 13 11 1600.8700000000 1602.5200000000 1.6500000000 206 933 0.2500000000 24 24 1601.6000000000 100.0000000000 11 100 90.9090909090 False False 69 64 86 57 109 140 119 72 114 91 79 5381 1612.5000000000 107 5381 14 13 1612.0600000000 1613.2400000000 1.1800000000 210 1004 3.0000000000 1 1 1612.5000000000 89.8461538461 13 100 89.8461538461 False False 80 94 84 122 52 57 115 83 109 70 107 65 130 5382 1629.2700000000 107 5382 37 36 1628.4400000000 1630.0800000000 1.6400000000 220 1283 19.6666666666 2 3 1629.2700000000 178.0740835570 36 100 486.9722222222 False False 554 145 91 708 831 398 79 1040 855 347 91 953 124 387 182 1202 637 213 1176 792 805 88 99 70 1189 76 265 63 90 939 717 446 383 183 1185 128 5383 1632.5200000000 107 5383 56 49 1631.9000000000 1633.7200000000 1.8200000000 221 8412 1.0000000000 1 1 1632.5200000000 166.2653061224 49 100 166.2653061224 False False 58 113 113 106 1372 136 69 74 121 90 96 118 441 149 91 85 423 181 95 149 73 96 79 145 96 172 64 102 72 65 144 56 136 111 118 78 185 143 164 81 177 350 127 746 97 73 80 93 144 5384 1645.4500000000 107 5384 29 27 1645.1000000000 1645.9900000000 0.8900000000 228 1373 8.0000000000 1 1 1645.4500000000 172.8148148148 27 100 172.8148148148 False False 62 163 853 76 74 198 111 89 120 178 236 60 71 81 70 163 56 300 76 72 85 281 322 158 520 69 122 5385 1663.9600000000 107 5385 5 5 1663.7600000000 1664.0000000000 0.2400000000 236 1174 4.0000000000 1 1 1663.9600000000 293.2000000000 5 100 293.2000000000 False False 401 236 186 331 312 5386 1668.4200000000 107 5386 18 18 1667.2500000000 1669.3300000000 2.0800000000 236 1173 3.6666666666 3 3 1668.4200000000 100.0000000000 18 100 188.5000000000 False False 261 274 126 221 294 60 133 176 146 100 372 205 296 79 295 72 149 134 5387 1710.6800000000 107 5387 94 61 1709.1600000000 1712.0000000000 2.8400000000 251 8407 1.0000000000 1 1 1710.6800000000 91.8852459016 61 100 91.8852459016 False False 74 138 66 123 95 95 70 90 86 130 78 93 65 57 79 127 110 80 72 116 82 86 57 71 112 82 66 68 70 91 64 93 156 86 68 88 91 138 72 95 92 58 74 243 91 60 79 84 80 61 126 162 92 87 81 85 105 64 81 102 118 5388 1747.6000000000 107 5388 26 23 1747.0600000000 1748.3100000000 1.2500000000 265 8409 1.0000000000 1 1 1747.6000000000 79.5652173913 23 83 79.5652173913 False False 70 179 75 65 81 52 81 82 68 68 88 121 77 78 90 53 64 58 52 148 59 62 59 5389 1750.6200000000 107 5389 5 5 1750.5800000000 1750.8100000000 0.2300000000 266 8408 1.0000000000 1 1 1750.6200000000 355.2000000000 5 100 355.2000000000 False False 512 274 245 279 466 5390 1776.6300000000 107 5390 5 5 1776.5300000000 1776.9600000000 0.4300000000 276 1614 0.5483870967 14 31 1775.0500000000 476.8414665717 5 100 1116.8000000000 False False 1574 825 677 967 1541 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 5391 1790.8600000000 107 5391 40 36 1790.1600000000 1792.0100000000 1.8500000000 280 2179 0.6533333333 15 75 1791.4600000000 2947.7118107723 36 100 9600.1666666666 False False 59 103 76 178 148 88669 64 101 84 57612 69 90 54094 89 61 67 109 95 59 68 67 62 67 151 65 116 87 182 64 53 68 53077 89396 89 75 92 5392 1804.6300000000 107 5392 90 88 1802.9400000000 1806.0800000000 3.1400000000 284 2075 11.8750000000 4 8 1804.5700000000 151.6119546585 88 100 491.2045454545 False False 890 915 391 1205 215 754 91 333 588 186 169 738 96 525 148 531 1209 811 158 1188 957 489 387 218 369 87 156 681 150 436 82 736 481 469 1058 391 692 248 717 376 1024 202 315 400 277 122 471 374 194 867 314 122 143 951 301 486 988 988 849 464 224 379 880 79 164 1231 155 691 903 666 578 402 273 811 76 967 167 151 1094 56 939 116 765 164 298 114 155 555 5393 1813.5800000000 107 5393 86 85 1812.2300000000 1814.3500000000 2.1200000000 287 1874 9.5000000000 3 6 1813.7200000000 161.4919790269 85 100 1237.5529411764 False False 964 664 650 1839 2238 1079 2196 1310 1177 93 1319 2066 1353 1021 1840 105 1590 2023 1379 1649 1903 818 1314 1267 1331 106 1299 1411 1872 509 884 1749 83 2033 1713 611 1471 628 1330 813 1469 494 1358 1369 1330 946 1499 2189 2320 1357 1268 1340 848 2031 79 2373 1890 1674 89 307 397 799 2322 1912 1421 2362 780 669 1020 667 751 844 1010 2219 94 1062 2015 1587 1754 1003 1248 499 1365 1378 84 5394 1816.5600000000 107 5394 28 26 1815.2000000000 1817.8500000000 2.6500000000 287 1873 2.0000000000 1 1 1816.5600000000 1287.3461538461 26 83 1287.3461538461 False False 1273 2122 827 754 1605 1436 1639 1078 140 799 852 1004 625 918 1517 994 1976 2235 1409 778 1162 1748 2175 1524 2060 821 5395 1835.6800000000 107 5395 5 5 1835.3500000000 1835.7400000000 0.3900000000 294 1829 0.7282608695 37 92 1835.6200000000 453.0222458269 5 100 894.8000000000 False False 1747 694 623 229 1181 5396 1840.8300000000 107 5396 9 9 1840.2300000000 1841.0800000000 0.8500000000 296 2618 26.0000000000 1 1 1840.8300000000 1120.0000000000 9 100 1120.0000000000 False False 4204 1315 1235 52 95 65 435 2590 89 5397 1851.1900000000 107 5397 36 32 1850.0700000000 1851.9300000000 1.8600000000 301 2506 4.2500000000 7 12 1851.1900000000 616.0631318148 32 100 337.4375000000 False False 203 103 87 219 590 385 100 56 289 151 215 98 919 824 165 1025 683 803 95 93 179 736 420 56 505 67 130 256 93 473 186 594 5398 1860.5400000000 107 5398 36 36 1859.4200000000 1861.1000000000 1.6800000000 304 2384 10.5000000000 4 6 1860.5200000000 278.2498538369 36 100 392.8055555555 False False 239 85 85 275 81 257 828 417 115 419 245 297 69 141 1295 1042 175 88 1348 780 1044 87 65 222 823 574 52 59 632 54 183 286 274 600 194 711 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 5399 1865.8700000000 107 5399 6 6 1865.6300000000 1866.3700000000 0.7400000000 305 2318 0.8727272727 82 110 1865.8400000000 327.4411534825 6 100 550.1666666666 False False 757 669 409 82 523 861 5400 1873.6900000000 107 5400 5 5 1872.4500000000 1873.7900000000 1.3400000000 308 8404 1.0000000000 1 1 1873.6900000000 348.4000000000 5 100 348.4000000000 False False 328 255 219 184 756 5401 1876.9300000000 107 5401 59 53 1875.5800000000 1877.5900000000 2.0100000000 308 3205 22.0000000000 1 1 1876.9300000000 383.9433962264 53 100 383.9433962264 False False 211 72 56 75 161 107 164 74 591 410 69 948 525 97 105 460 348 347 56 261 1684 73 1464 204 1754 1257 1003 97 55 179 297 999 456 86 83 96 64 87 64 1071 91 66 122 488 446 79 547 57 856 302 907 90 88 5402 1882.0800000000 107 5402 28 22 1881.5200000000 1884.4100000000 2.8900000000 311 3064 0.4814814814 73 81 1881.8200000000 341.9993746607 22 100 176.1818181818 False False 198 58 86 158 366 270 78 124 56 146 73 62 64 313 348 344 71 213 91 256 156 345 5403 1893.5100000000 107 5403 5 5 1893.3300000000 1893.7800000000 0.4500000000 313 3311 0.9090909090 11 11 1893.6300000000 100.0000000000 5 33 115.4000000000 False False 117 68 186 53 153 5404 1897.3700000000 107 5404 11 11 1896.9000000000 1897.5100000000 0.6100000000 314 3350 3.0000000000 3 3 1897.3600000000 100.0000000000 11 83 86.9090909090 False False 58 115 117 125 95 62 102 82 55 66 79 5405 1900.0000000000 107 5405 20 18 1899.2400000000 1900.6000000000 1.3600000000 314 8406 1.0000000000 1 1 1900.0000000000 70.1666666666 18 67 70.1666666666 False False 71 73 65 101 91 71 64 87 64 81 57 58 53 70 57 90 57 53 5406 1918.0500000000 107 5406 9 8 1917.0600000000 1918.6800000000 1.6200000000 316 2709 2.0000000000 1 1 1918.0500000000 184.7500000000 8 100 184.7500000000 False False 400 105 275 166 70 65 96 301 5407 1932.4200000000 107 5407 13 10 1931.5600000000 1933.1300000000 1.5700000000 323 8405 1.0000000000 1 1 1932.4200000000 73.8000000000 10 33 73.8000000000 False False 98 66 68 70 71 59 69 76 63 98 5408 1940.2000000000 107 5408 84 79 1939.1000000000 1940.8700000000 1.7700000000 326 2850 10.0000000000 1 1 1940.2000000000 291.5949367088 79 100 291.5949367088 False False 88 98 80 507 202 135 228 425 107 123 472 297 247 156 259 85 474 643 189 150 111 462 423 664 101 740 100 127 85 90 835 137 657 423 66 1200 57 599 71 708 690 561 114 538 265 374 840 466 518 97 360 215 89 533 80 78 58 155 313 131 290 74 61 201 84 104 214 106 267 101 170 104 150 369 111 516 77 589 352 5409 1945.4200000000 107 5409 36 34 1944.1900000000 1946.8100000000 2.6200000000 327 3012 7.0000000000 1 1 1945.4200000000 137.4705882352 34 100 137.4705882352 False False 96 110 75 146 124 413 80 137 63 81 106 77 82 337 66 92 282 65 50 98 133 73 69 92 140 79 72 79 159 78 336 646 69 69 5410 1959.3600000000 107 5410 5 5 1959.0000000000 1959.8900000000 0.8900000000 332 5913 1.0000000000 2 2 1959.5600000000 100.0000000000 5 60 76.8000000000 False False 138 65 50 55 76 5411 1978.5600000000 107 5411 12 10 1977.3700000000 1979.0500000000 1.6800000000 336 3718 0.1333333333 25 30 1978.5000000000 111.5973647501 10 67 72.9000000000 False False 65 72 62 71 71 109 67 78 74 60 5412 1984.1600000000 107 5412 5 5 1983.9200000000 1984.4900000000 0.5700000000 338 3740 0.9551282051 100 156 1984.1200000000 520.5823668554 5 100 741.0000000000 False False 1031 716 439 471 1048 5413 1997.5100000000 107 5413 41 35 1996.3400000000 1998.5400000000 2.2000000000 341 3846 0.5625000000 7 16 1997.3800000000 140.7737114920 35 100 98.0000000000 False False 114 86 78 173 62 160 87 124 58 63 115 72 81 130 68 162 69 121 76 106 52 73 112 114 76 97 123 74 58 66 173 170 80 80 77 5414 2045.8200000000 107 5414 86 72 2044.8100000000 2046.8600000000 2.0500000000 359 3421 0.7500000000 1 4 2045.8400000000 110.0452657347 72 100 102.5277777777 False False 122 104 79 55 175 85 154 105 228 87 152 132 116 117 110 67 136 134 67 144 70 93 59 136 77 61 119 57 63 113 59 90 91 58 162 144 52 101 101 148 60 70 112 82 104 75 149 91 101 92 73 78 74 97 114 130 69 74 127 103 97 117 101 228 129 67 107 89 75 65 151 58 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5415 2079.0900000000 107 5415 87 87 2078.2700000000 2080.2000000000 1.9300000000 374 3443 0.7272727272 96 99 2079.0900000000 121.8302679372 87 100 585.2528735632 False False 349 263 856 389 1236 1812 412 620 1634 1223 462 598 351 294 1535 122 370 584 721 495 479 228 627 471 554 1175 696 297 176 688 1234 432 692 382 708 235 509 223 1138 316 505 129 684 866 416 286 478 1623 317 776 543 761 327 419 104 323 395 490 127 838 269 276 171 1696 440 1512 1202 245 375 345 150 62 435 441 377 600 1460 681 140 305 550 219 347 106 828 1613 79 5416 2098.3800000000 107 5416 5 5 2098.2200000000 2098.7200000000 0.5000000000 380 3645 0.6307692307 50 65 2098.4600000000 179.2097355093 5 100 229.6000000000 False False 272 181 154 171 370 5417 2134.8000000000 107 5417 6 5 2134.4700000000 2135.1800000000 0.7100000000 394 4412 5.6000000000 5 5 2135.1100000000 100.0000000000 5 100 152.0000000000 False False 169 118 103 141 229 5418 2142.3200000000 107 5418 71 68 2141.3300000000 2144.1000000000 2.7700000000 395 4330 52.5000000000 1 2 2142.3200000000 100.0000000000 68 100 556.6323529411 False False 138 681 114 1207 123 291 592 400 231 1491 206 103 242 951 1323 407 182 1047 375 354 1469 408 713 156 204 1375 1249 1155 97 216 755 1790 943 1189 1395 426 238 74 612 188 918 391 375 479 999 427 996 1015 1218 135 108 950 270 203 217 280 854 135 74 291 166 75 814 315 74 200 442 320 5419 2200.1400000000 107 5419 24 21 2199.5200000000 2201.0000000000 1.4800000000 411 5532 0.3750000000 7 8 2200.0000000000 108.1192692438 21 67 73.2380952380 False False 93 66 81 94 59 77 73 57 54 69 62 90 92 63 88 64 62 60 73 72 89 5420 2244.6400000000 107 5420 90 87 2241.2900000000 2246.1400000000 4.8500000000 427 3975 0.3750000000 14 16 2244.5400000000 124.6536543393 87 100 393.5632183908 False False 195 416 284 1099 226 301 139 549 655 304 332 949 327 275 423 180 768 1042 508 308 763 209 517 381 625 134 142 384 594 61 232 227 537 866 511 166 328 307 868 285 447 203 532 373 294 99 208 454 257 909 451 390 480 459 260 147 946 815 1289 133 174 203 316 68 403 395 282 399 326 350 185 188 234 163 371 86 298 528 133 659 369 203 282 61 451 427 123 5421 2286.0500000000 107 5421 61 61 2284.4500000000 2288.8100000000 4.3600000000 438 4087 32.0000000000 3 4 2287.8900000000 188.9269347688 61 100 867.8852459016 False False 884 526 767 804 1233 1075 1360 721 645 972 1401 1261 700 421 985 785 1538 1609 463 197 1306 903 1051 593 653 613 1716 819 1191 275 1369 1687 1375 405 556 716 1591 1377 1617 825 295 716 666 908 53 136 715 1213 668 444 249 408 408 1116 403 572 1616 563 1105 186 1516 5422 2291.5300000000 107 5422 47 45 2290.2900000000 2293.2100000000 2.9200000000 438 4090 6.5000000000 2 6 2292.1400000000 464.2835905037 45 100 193.1777777777 False False 139 62 99 87 99 183 142 294 71 117 563 279 118 92 237 292 170 67 167 97 71 376 89 139 167 351 176 70 69 297 543 636 92 88 80 105 56 241 72 210 65 400 98 143 684 5423 2303.9900000000 107 5423 5 5 2303.7100000000 2304.3800000000 0.6700000000 441 4705 0.5263157894 34 38 2304.2400000000 139.8571833436 5 100 128.8000000000 False False 179 112 81 88 184 5424 2359.4600000000 107 5424 16 15 2358.2800000000 2360.5200000000 2.2400000000 463 8401 1.0000000000 1 1 2359.4600000000 71.4666666666 15 83 71.4666666666 False False 57 62 82 72 61 57 174 65 61 67 80 58 70 51 55 5425 2409.2200000000 107 5425 6 5 2408.4200000000 2409.7000000000 1.2800000000 481 4531 0.8095238095 68 84 2409.0200000000 174.7586979232 5 100 289.4000000000 False False 384 301 190 132 440 5426 2458.4600000000 107 5426 6 5 2458.0800000000 2459.4200000000 1.3400000000 492 5569 1.0000000000 8 10 2458.4600000000 160.0873897295 5 100 290.8000000000 False False 357 265 199 150 483 5427 2621.4700000000 107 5427 99 88 2619.1600000000 2625.0200000000 5.8600000000 531 5024 60.0000000000 1 1 2621.4700000000 914.4318181818 88 100 914.4318181818 False False 849 743 465 1077 885 1342 1388 1270 1094 209 1442 953 1138 974 1358 570 645 1359 1487 1242 966 451 1336 1321 1399 125 1334 547 843 749 86 454 1496 251 964 1471 545 1198 526 1038 888 1432 343 1328 1099 1353 594 1215 1025 878 1109 1429 1372 834 1106 364 1324 737 936 418 401 445 681 1251 1406 1278 1340 978 570 706 580 391 164 738 115 988 1443 264 1046 983 754 1337 550 1334 291 1451 1253 358 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 5428 2716.6700000000 107 5428 7 5 2715.7900000000 2717.2500000000 1.4600000000 561 4902 0.8550724637 131 138 2716.5000000000 145.7582798943 5 100 143.8000000000 False False 126 96 126 75 296 5429 2788.0600000000 107 5429 12 11 2786.9500000000 2789.6800000000 2.7300000000 576 8402 1.0000000000 1 1 2788.0600000000 71.1818181818 11 40 71.1818181818 False False 60 86 76 76 56 73 94 57 81 65 59 5430 2827.9200000000 107 5430 7 6 2827.0300000000 2828.8200000000 1.7900000000 583 8403 1.0000000000 1 1 2827.9200000000 81.3333333333 6 33 81.3333333333 False False 65 146 76 59 91 51 5431 2833.0900000000 107 5431 5 5 2832.3800000000 2833.7100000000 1.3300000000 585 5158 0.8395061728 145 162 2833.0900000000 189.7273034520 5 100 286.0000000000 False False 306 166 217 143 598 5432 2852.2400000000 107 5432 13 12 2851.8000000000 2852.9500000000 1.1500000000 589 6149 0.3333333333 1 12 2852.3000000000 355.2342034965 12 100 207.6666666666 False False 188 236 117 177 158 421 267 223 189 194 161 161 5433 2866.7800000000 107 5433 6 6 2865.4500000000 2867.5300000000 2.0800000000 593 8396 1.0000000000 1 1 2866.7800000000 70.1666666666 6 40 70.1666666666 False False 55 59 63 76 85 83 5434 2889.1200000000 107 5434 29 26 2888.0300000000 2890.1600000000 2.1300000000 598 8397 1.0000000000 1 1 2889.1200000000 240.0384615384 26 100 240.0384615384 False False 69 65 342 116 87 162 538 82 109 307 395 491 99 515 139 356 328 523 465 108 73 77 88 495 150 62 5435 1031.4000000000 108 5435 95 92 1030.9200000000 1031.8900000000 0.9700000000 15 8398 1.0000000000 1 1 1031.4000000000 170.2065217391 92 100 170.2065217391 False False 184 164 235 130 165 259 222 225 250 138 211 188 143 193 142 169 179 158 208 229 198 143 167 206 169 64 116 241 204 171 157 94 144 209 133 251 248 168 105 155 294 228 182 99 131 145 86 106 187 163 69 86 280 261 193 151 171 125 166 252 211 177 120 116 220 74 172 207 259 128 69 182 122 179 129 138 144 120 87 207 242 96 220 127 193 253 177 93 86 292 180 129 5436 1048.9500000000 108 5436 24 23 1047.5000000000 1050.6000000000 3.1000000000 20 8399 1.0000000000 1 1 1048.9500000000 64.1304347826 23 50 64.1304347826 False False 56 55 72 66 84 66 56 73 80 72 62 51 64 52 61 64 58 71 63 62 56 68 63 5437 1060.7000000000 108 5437 5 5 1060.5300000000 1060.9000000000 0.3700000000 21 38 27.0000000000 1 1 1060.7000000000 827.2000000000 5 100 827.2000000000 False False 831 775 831 590 1109 5438 1090.0100000000 108 5438 15 11 1089.2400000000 1091.4200000000 2.1800000000 27 8400 1.0000000000 1 1 1090.0100000000 63.7272727272 11 50 63.7272727272 False False 50 71 75 56 71 56 67 59 61 69 66 5439 1140.8400000000 108 5439 5 5 1140.2600000000 1141.2900000000 1.0300000000 38 106 1.0000000000 33 43 1140.7500000000 203.6204862363 5 100 845.2000000000 False False 1018 703 831 222 1452 5440 1177.7600000000 108 5440 10 8 1176.8200000000 1178.2500000000 1.4300000000 49 8395 1.0000000000 1 1 1177.7600000000 70.2500000000 8 67 70.2500000000 False False 68 67 72 96 77 70 50 62 5441 1197.3500000000 108 5441 95 94 1196.7700000000 1198.4800000000 1.7100000000 53 8393 0.5714285714 6 7 1197.3500000000 111.3341409916 94 100 288.2340425531 False False 304 452 330 128 138 433 330 453 509 171 289 149 269 482 213 447 414 160 336 298 382 320 233 369 324 174 130 248 234 141 303 204 403 177 292 241 395 236 523 355 218 396 206 278 250 208 301 192 311 336 218 138 193 237 261 279 456 359 225 186 171 426 350 406 227 394 339 130 243 314 458 238 158 333 356 410 324 292 269 358 236 393 188 209 408 169 340 205 278 200 279 212 241 303 5442 1237.0100000000 108 5442 35 31 1236.0300000000 1237.9200000000 1.8900000000 67 8391 1.0000000000 1 1 1237.0100000000 68.4838709677 31 67 68.4838709677 False False 66 70 72 69 67 66 63 65 67 56 68 59 73 65 65 65 82 73 74 69 100 89 70 55 57 73 71 57 68 63 66 5443 1253.7900000000 108 5443 7 7 1253.3200000000 1254.5000000000 1.1800000000 71 8390 1.0000000000 1 1 1253.7900000000 68.1428571428 7 50 68.1428571428 False False 73 52 93 93 54 58 54 5444 1263.1200000000 108 5444 83 71 1262.2800000000 1263.8600000000 1.5800000000 73 5357 0.8000000000 5 5 1263.1300000000 104.4324983254 71 100 138.8028169014 False False 209 88 103 142 54 109 107 271 140 103 148 72 68 58 128 357 83 118 122 287 116 63 341 91 62 198 139 79 121 164 109 67 222 127 115 93 113 263 367 173 115 86 320 177 168 67 168 54 93 64 64 84 64 90 328 74 103 62 102 112 87 141 244 196 91 116 200 290 71 172 62 5445 1296.3000000000 108 5445 22 22 1295.7400000000 1296.8200000000 1.0800000000 85 310 0.8571428571 3 7 1296.3000000000 159.8050633880 22 100 157.0000000000 False False 236 91 183 219 105 63 220 192 216 131 308 125 193 175 113 114 174 78 183 130 100 105 5446 1323.8600000000 108 5446 14 11 1323.4300000000 1324.5100000000 1.0800000000 97 8389 1.0000000000 1 1 1323.8600000000 72.8181818181 11 33 72.8181818181 False False 63 83 75 50 77 57 108 79 78 60 71 5447 1335.6200000000 108 5447 7 5 1335.3000000000 1335.8700000000 0.5700000000 103 8388 1.0000000000 1 1 1335.6200000000 128.6000000000 5 100 128.6000000000 False False 213 130 99 86 115 5448 1349.4800000000 108 5448 17 17 1348.9800000000 1350.1400000000 1.1600000000 111 6063 0.6666666666 3 6 1349.5600000000 103.0729028755 17 67 68.9411764705 False False 64 68 73 65 50 57 59 56 96 59 66 91 59 103 62 74 70 5449 1373.0800000000 108 5449 15 15 1372.6100000000 1373.8500000000 1.2400000000 118 8387 1.0000000000 1 1 1373.0800000000 71.5333333333 15 67 71.5333333333 False False 70 54 87 60 61 101 93 63 82 71 64 67 69 70 61 5450 1463.0300000000 108 5450 49 46 1462.2700000000 1464.2000000000 1.9300000000 150 557 2.9285714285 11 14 1462.8600000000 665.4266303649 46 100 267.4565217391 False False 74 872 311 295 1168 1147 97 191 456 193 253 136 67 103 518 87 125 267 270 202 211 80 421 81 192 232 116 58 62 238 165 117 77 205 130 245 430 97 333 324 718 75 95 65 101 603 5451 1477.5000000000 108 5451 73 66 1476.6000000000 1478.4500000000 1.8500000000 156 741 7.0000000000 1 1 1477.5000000000 147.9393939393 66 100 147.9393939393 False False 242 149 129 80 259 147 234 74 86 329 130 131 63 72 338 132 215 126 88 62 88 134 110 175 119 94 184 99 217 150 104 130 160 86 101 263 132 191 96 82 136 85 85 78 157 69 108 127 146 143 380 57 212 131 192 183 198 208 251 278 183 63 209 146 58 80 5452 1500.3000000000 108 5452 7 7 1500.1000000000 1500.9500000000 0.8500000000 162 8386 1.0000000000 1 1 1500.3000000000 60.5714285714 7 33 60.5714285714 False False 56 59 58 70 67 60 54 5453 1513.5700000000 108 5453 5 5 1513.4800000000 1514.1000000000 0.6200000000 166 666 4.1250000000 7 8 1513.7800000000 100.3607948292 5 100 137.6000000000 False False 240 231 75 64 78 5454 1522.1000000000 108 5454 54 49 1521.5100000000 1522.8600000000 1.3500000000 170 8385 1.0000000000 1 1 1522.1000000000 82.8367346938 49 100 82.8367346938 False False 70 57 73 86 85 69 66 60 55 66 69 68 94 121 136 96 65 110 95 125 62 144 74 95 68 124 114 89 70 54 156 66 64 62 59 60 104 64 65 59 57 66 72 143 71 66 81 113 71 5455 1528.5300000000 108 5455 8 7 1527.8500000000 1528.9500000000 1.1000000000 171 856 0.1666666666 18 18 1528.4500000000 100.0000000000 7 50 67.2857142857 False False 69 70 61 86 69 53 63 5456 1567.1500000000 108 5456 69 58 1565.3900000000 1568.1300000000 2.7400000000 189 8384 1.0000000000 1 1 1567.1500000000 77.2413793103 58 100 77.2413793103 False False 77 53 80 69 91 91 64 78 105 81 76 80 86 85 90 68 65 56 92 65 51 61 65 60 59 75 60 86 59 67 66 115 66 79 171 64 90 65 88 56 67 63 86 65 63 77 107 89 61 96 54 85 96 70 78 85 96 87 5457 1571.5100000000 108 5457 33 31 1570.6500000000 1572.1200000000 1.4700000000 191 1059 5.0000000000 2 2 1571.5000000000 100.0000000000 31 100 97.2903225806 False False 121 81 97 84 140 176 94 70 189 88 87 77 72 98 62 74 61 77 75 70 148 124 88 57 60 80 62 172 113 125 94 5458 1602.5700000000 108 5458 24 22 1601.3600000000 1604.0000000000 2.6400000000 206 941 3.0000000000 1 1 1602.5700000000 78.3181818181 22 100 78.3181818181 False False 79 70 69 107 60 69 105 57 118 64 119 79 64 109 74 84 64 68 57 77 74 56 5459 1612.5000000000 108 5459 22 21 1612.1300000000 1613.2400000000 1.1100000000 210 985 8.0000000000 1 1 1612.5000000000 185.9523809523 21 100 185.9523809523 False False 177 55 85 238 61 404 279 77 77 117 105 103 95 282 282 332 224 237 175 148 352 5460 1629.2700000000 108 5460 41 41 1628.5200000000 1630.0500000000 1.5300000000 220 1259 0.8400000000 96 125 1629.1000000000 733.9280318258 41 100 855.7073170731 False False 1033 241 205 1414 1518 869 193 2039 1778 636 138 1962 108 207 810 69 385 2289 1166 522 105 2209 1530 1459 211 179 184 2333 153 530 113 139 1804 120 105 1444 972 854 433 2342 283 5461 1645.3200000000 108 5461 8 8 1645.0400000000 1645.8200000000 0.7800000000 228 1356 1.5000000000 3 4 1645.4100000000 101.7262706696 8 100 244.7500000000 False False 754 176 202 68 74 89 152 443 5462 1668.5800000000 108 5462 16 16 1667.4300000000 1669.5200000000 2.0900000000 236 1142 1.2857142857 12 14 1667.9800000000 114.3016217917 16 100 181.8750000000 False False 220 252 96 162 277 113 146 119 100 330 304 276 87 195 127 106 5463 1722.2800000000 108 5463 5 5 1722.0200000000 1722.7800000000 0.7600000000 256 1407 5.5000000000 1 2 1722.5200000000 147.8313654439 5 100 181.0000000000 False False 268 148 108 130 251 5464 1747.4900000000 108 5464 9 9 1747.3300000000 1748.3000000000 0.9700000000 265 1737 2.0000000000 1 1 1747.4900000000 82.4444444444 9 60 82.4444444444 False False 66 136 74 63 80 65 70 133 55 5465 1776.5400000000 108 5465 5 5 1776.4300000000 1776.6200000000 0.1900000000 276 1610 0.2222222222 1 18 1776.4800000000 825.7248099543 5 100 744.4000000000 False False 1058 634 505 743 782 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 5466 1791.5400000000 108 5466 6 6 1791.2300000000 1792.0100000000 0.7800000000 280 2179 0.6533333333 18 75 1791.4600000000 3748.0535439019 6 100 6176.5000000000 False False 9612 60 6211 5897 5718 9561 5467 1804.7300000000 108 5467 88 86 1803.0500000000 1806.3000000000 3.2500000000 284 2060 22.6666666666 3 3 1804.7300000000 100.0000000000 86 100 410.3720930232 False False 658 767 327 856 173 608 66 301 495 138 143 678 91 446 113 438 972 752 133 912 799 380 318 163 295 71 125 636 125 310 65 618 320 392 863 317 564 249 566 282 795 159 254 329 202 119 415 282 156 680 272 115 126 815 207 392 787 810 759 349 201 306 713 75 133 1054 126 626 757 586 455 334 221 662 799 153 139 871 778 118 627 138 233 92 123 424 5468 1813.8700000000 108 5468 119 84 1812.4000000000 1817.8500000000 5.4500000000 287 1859 9.0000000000 1 1 1813.8700000000 572.3809523809 84 100 572.3809523809 False False 429 302 308 817 903 498 954 546 571 64 644 932 621 495 967 57 691 825 644 712 770 385 528 557 532 172 581 673 810 230 103 381 713 829 1852 296 490 314 603 386 695 218 569 728 581 431 624 957 892 595 561 575 449 899 1033 860 875 60 163 162 397 922 1005 631 981 348 323 464 304 321 412 107 472 879 108 490 824 724 644 473 778 224 616 521 5469 1835.5800000000 108 5469 5 5 1835.5300000000 1835.6800000000 0.1500000000 294 1829 0.7282608695 53 92 1835.6200000000 285.6970772047 5 100 549.2000000000 False False 1028 463 392 153 710 5470 1840.5800000000 108 5470 18 17 1839.4500000000 1841.2400000000 1.7900000000 296 2593 28.0000000000 1 1 1840.5800000000 358.4705882352 17 100 358.4705882352 False False 55 2187 51 59 755 60 697 56 70 116 69 55 84 231 1427 64 58 5471 1851.2300000000 108 5471 36 31 1849.4600000000 1851.7700000000 2.3100000000 301 2507 31.0000000000 1 1 1851.2300000000 231.5161290322 31 100 231.5161290322 False False 133 75 59 145 142 373 261 66 210 101 150 73 604 496 134 631 462 492 61 67 120 424 271 360 103 174 102 70 286 155 377 5472 1860.6800000000 108 5472 29 29 1859.4200000000 1861.1100000000 1.6900000000 304 2390 38.0000000000 1 1 1860.6800000000 286.8965517241 29 100 286.8965517241 False False 172 71 183 155 487 255 71 245 162 192 85 748 624 112 745 447 617 62 55 147 508 372 414 107 185 207 351 97 444 5473 1865.8600000000 108 5473 5 5 1865.7700000000 1866.0600000000 0.2900000000 305 2322 15.0000000000 6 6 1866.4800000000 100.0000000000 5 100 313.4000000000 False False 390 301 199 264 413 5474 1873.9200000000 108 5474 6 5 1873.2100000000 1874.1500000000 0.9400000000 308 3184 8.0000000000 1 2 1874.0400000000 100.0000000000 5 100 371.4000000000 False False 500 355 269 113 620 5475 1877.0100000000 108 5475 28 28 1876.3800000000 1877.6600000000 1.2800000000 308 3183 4.0000000000 1 3 1877.0100000000 320.6021510301 28 100 197.7857142857 False False 91 59 62 151 288 183 133 68 146 533 454 87 568 371 326 58 96 299 124 350 60 121 150 72 263 69 279 77 5476 1881.8300000000 108 5476 15 14 1881.4000000000 1882.3800000000 0.9800000000 311 3065 2.6666666666 2 3 1882.0100000000 109.8975536381 14 100 114.2857142857 False False 84 78 196 101 78 71 54 137 161 159 119 117 102 143 5477 1900.0600000000 108 5477 20 19 1899.4600000000 1900.7200000000 1.2600000000 314 8382 1.0000000000 1 1 1900.0600000000 67.4736842105 19 67 67.4736842105 False False 81 56 75 67 57 67 54 84 54 67 79 72 62 61 79 63 64 71 69 5478 1917.9600000000 108 5478 5 5 1917.9200000000 1918.4100000000 0.4900000000 316 8383 1.0000000000 1 1 1917.9600000000 129.6000000000 5 100 129.6000000000 False False 219 107 93 54 175 5479 1940.2800000000 108 5479 57 54 1939.3700000000 1940.9600000000 1.5900000000 326 2830 3.0000000000 1 1 1940.2800000000 174.1111111111 54 100 174.1111111111 False False 58 144 107 69 113 191 75 212 228 111 81 126 55 209 249 80 64 227 200 286 286 80 349 81 281 206 497 258 322 217 258 72 238 118 166 341 215 222 163 127 261 62 157 103 127 100 121 110 64 191 58 234 267 165 5480 1944.1100000000 108 5480 6 5 1943.8500000000 1944.5700000000 0.7200000000 327 3007 0.4166666666 11 12 1946.2300000000 106.9349968080 5 100 120.4000000000 False False 156 114 70 93 169 5481 1984.3700000000 108 5481 5 5 1983.9300000000 1984.5200000000 0.5900000000 338 3748 5.0000000000 1 2 1984.3000000000 121.1261388184 5 100 147.8000000000 False False 204 152 85 117 181 5482 1997.5000000000 108 5482 13 11 1996.8500000000 1998.8600000000 2.0100000000 341 8381 1.0000000000 2 2 1997.5800000000 100.0000000000 11 67 66.5454545454 False False 60 80 59 90 61 70 55 62 67 59 69 5483 2079.0800000000 108 5483 89 84 2078.0300000000 2080.3200000000 2.2900000000 374 3450 2.0000000000 2 2 2079.0900000000 111.0651891336 84 100 272.0238095238 False False 141 121 511 160 726 1040 167 191 955 480 198 248 139 133 831 84 164 225 300 142 227 97 240 206 211 416 263 115 370 418 180 288 156 294 104 186 94 387 127 198 57 259 326 185 100 139 1029 103 304 236 277 140 166 56 89 184 189 68 413 84 140 75 997 189 851 734 77 135 123 63 195 160 150 237 523 291 93 88 235 106 126 58 302 965 5484 2142.4100000000 108 5484 67 65 2141.3000000000 2144.2200000000 2.9200000000 395 4307 11.0000000000 11 12 2142.3200000000 147.7212029642 65 100 440.2615384615 False False 82 572 93 947 91 236 449 313 179 1090 173 81 192 781 914 311 131 741 267 302 1182 286 555 112 149 1164 960 862 171 582 1301 765 984 1067 317 178 455 111 691 300 270 310 766 307 742 749 922 94 87 726 213 145 173 221 623 125 58 206 137 64 605 230 144 308 255 5485 2200.0000000000 108 5485 24 22 2199.7600000000 2200.9100000000 1.1500000000 411 5532 0.3750000000 6 8 2200.0000000000 109.4624706212 22 50 74.8636363636 False False 102 59 71 82 95 72 76 77 81 59 58 85 65 100 63 87 61 72 56 63 72 91 5486 2244.7400000000 108 5486 54 51 2243.4900000000 2245.8500000000 2.3600000000 427 3956 5.0000000000 1 1 2244.7400000000 113.2352941176 51 100 113.2352941176 False False 82 240 94 136 154 206 63 86 174 212 107 69 178 57 131 89 134 61 114 68 108 145 111 73 67 173 78 81 107 70 105 201 96 71 105 93 195 191 274 61 82 56 84 68 67 76 129 91 81 91 90 5487 2286.2800000000 108 5487 60 60 2284.4500000000 2288.8100000000 4.3600000000 438 4068 44.3333333333 3 3 2288.3500000000 100.0000000000 60 100 928.5500000000 False False 975 616 804 863 1342 1189 1385 741 646 964 1479 1245 740 408 1019 786 1623 1827 460 213 1454 925 1102 618 680 611 1939 827 1200 288 1396 1841 1372 450 598 724 1708 1567 1627 834 304 737 673 940 137 735 1333 663 488 272 433 403 1213 449 568 1634 588 1094 205 1758 5488 2291.5400000000 108 5488 46 45 2290.5300000000 2293.4900000000 2.9600000000 438 4066 15.5000000000 1 2 2291.4800000000 102.4098686593 45 100 182.3111111111 False False 144 70 65 87 64 184 120 304 85 102 544 220 105 84 227 268 184 67 165 98 69 344 81 123 180 316 167 67 53 284 487 582 102 72 79 118 71 247 64 199 68 366 109 135 634 5489 2380.8200000000 108 5489 12 8 2379.3200000000 2382.5600000000 3.2400000000 470 8379 1.0000000000 1 1 2380.8200000000 84.0000000000 8 33 84.0000000000 False False 109 83 59 89 81 80 76 95 5490 2621.1400000000 108 5490 90 88 2618.8800000000 2622.9600000000 4.0800000000 531 5015 28.0000000000 1 1 2621.1400000000 479.1363636363 88 100 479.1363636363 False False 477 437 253 485 474 693 695 604 558 120 749 363 630 536 692 289 362 722 694 641 514 268 660 700 772 80 613 284 445 379 65 244 726 153 545 795 279 623 286 639 494 840 196 790 573 704 301 620 518 449 627 769 774 430 506 208 677 434 503 225 182 220 354 625 697 656 664 505 296 377 313 202 94 383 71 478 732 144 559 529 394 696 328 669 155 802 661 196 5491 2624.4800000000 108 5491 9 9 2623.8800000000 2625.0200000000 1.1400000000 532 8380 1.0000000000 1 1 2624.4800000000 453.0000000000 9 83 453.0000000000 False False 376 396 665 554 519 454 286 514 313 5492 2833.0200000000 108 5492 5 5 2832.2000000000 2833.6700000000 1.4700000000 585 5159 14.2500000000 4 4 2833.0200000000 100.0000000000 5 100 129.4000000000 False False 120 107 97 66 257 5493 989.5600000000 109 5493 6 6 989.2900000000 990.0600000000 0.7700000000 1 8377 1.0000000000 1 1 989.5600000000 65.1666666666 6 33 65.1666666666 False False 50 69 66 80 71 55 5494 1031.2200000000 109 5494 97 89 1030.5400000000 1031.9100000000 1.3700000000 15 8378 1.0000000000 1 1 1031.2200000000 135.9438202247 89 100 135.9438202247 False False 127 110 192 103 142 205 160 187 199 93 115 151 94 134 118 126 137 163 164 187 166 130 167 163 117 65 112 185 165 149 130 107 155 96 180 162 125 98 119 188 147 147 112 128 93 175 171 101 59 69 207 182 119 103 135 126 124 168 159 127 93 118 178 122 171 174 144 67 149 115 131 121 120 92 134 67 167 179 59 158 132 133 220 135 85 84 162 136 115 5495 1060.7900000000 109 5495 5 5 1060.4000000000 1060.9000000000 0.5000000000 21 29 4.8333333333 3 6 1061.2000000000 329.3684250345 5 100 1464.6000000000 False False 1453 1290 1495 1043 2042 5496 1090.8600000000 109 5496 50 41 1089.3100000000 1093.1500000000 3.8400000000 27 8374 1.0000000000 1 2 1091.1100000000 108.7016275808 41 100 78.4146341463 False False 98 73 71 81 63 111 91 56 85 119 66 68 67 96 56 58 71 103 58 94 91 56 59 93 95 90 71 85 73 53 72 63 69 75 99 111 56 61 59 123 76 5497 1140.6400000000 109 5497 6 6 1140.2100000000 1141.4300000000 1.2200000000 38 106 1.0000000000 39 43 1140.7500000000 177.4088781514 6 100 633.1666666666 False False 916 58 626 755 176 1268 5498 1157.5900000000 109 5498 19 14 1155.9800000000 1158.3000000000 2.3200000000 41 8375 1.0000000000 1 1 1157.5900000000 69.5714285714 14 67 69.5714285714 False False 74 60 70 74 67 110 68 86 56 62 63 52 64 68 5499 1187.8100000000 109 5499 109 89 1186.8000000000 1188.6600000000 1.8600000000 51 8376 1.0000000000 1 1 1187.8100000000 103.7977528089 89 100 103.7977528089 False False 95 83 59 98 72 122 141 142 141 114 95 149 66 141 85 133 122 120 167 138 108 76 106 93 147 170 85 87 82 81 113 70 61 112 72 90 119 94 113 86 148 122 75 79 119 130 82 86 91 76 68 80 137 98 142 104 93 85 72 116 86 156 116 131 86 71 112 132 106 99 107 59 69 135 74 74 100 94 119 181 135 93 112 102 102 64 117 71 84 5500 1192.2600000000 109 5500 16 15 1191.7200000000 1192.9300000000 1.2100000000 52 161 0.4166666666 8 12 1192.3400000000 248.6185617224 15 33 131.2000000000 False False 123 101 60 341 82 111 131 163 97 98 179 119 138 159 66 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 5501 1197.6200000000 109 5501 89 89 1197.0700000000 1198.8300000000 1.7600000000 53 139 0.7619047619 7 21 1197.5900000000 1120.6147215206 89 100 3729.5168539325 False False 5654 6862 5798 1154 635 11581 167 7402 8673 208 2055 763 888 6386 1399 5801 3024 702 1243 6037 3847 7102 3347 8174 2004 127 2481 2356 165 3354 178 9435 2578 3491 4422 4954 3347 7981 6298 3474 6507 1230 3455 2810 3024 2431 5370 8127 911 919 3802 1652 1787 7370 4404 5098 70 1316 4946 1572 3606 3224 4070 5709 176 696 6761 1701 7126 5170 10917 5529 3681 2203 9382 148 6619 74 240 11718 112 3452 1063 3729 2082 3658 747 910 5076 5502 1229.3200000000 109 5502 6 5 1229.0400000000 1229.9600000000 0.9200000000 64 6846 1.0000000000 5 5 1229.4500000000 100.0000000000 5 100 182.6000000000 False False 218 144 185 81 285 5503 1236.8700000000 109 5503 8 7 1236.1700000000 1237.1500000000 0.9800000000 67 8373 1.0000000000 1 2 1236.9200000000 100.0000000000 7 67 70.5714285714 False False 68 80 81 85 59 56 65 5504 1253.9100000000 109 5504 7 7 1253.2500000000 1254.5500000000 1.3000000000 71 8469 1.0000000000 1 1 1253.9100000000 65.0000000000 7 50 65.0000000000 False False 95 61 70 51 68 55 55 5505 1263.1400000000 109 5505 90 88 1262.6200000000 1263.7700000000 1.1500000000 73 5358 6.3333333333 1 3 1263.1200000000 113.6479174177 88 100 309.6931818181 False False 473 203 229 139 178 344 160 304 281 118 631 225 259 401 219 145 166 175 392 876 265 302 355 773 285 157 777 198 111 175 63 492 363 79 215 350 392 278 211 546 284 291 257 302 717 876 410 328 225 164 781 431 423 202 430 110 138 231 184 85 181 193 202 145 200 800 176 278 173 314 339 241 94 342 95 639 117 83 538 100 295 348 521 713 194 448 192 118 5506 1296.2900000000 109 5506 19 17 1295.7400000000 1296.6900000000 0.9500000000 85 8468 1.0000000000 1 1 1296.2900000000 96.5294117647 17 100 96.5294117647 False False 120 113 110 74 100 101 92 68 122 77 99 85 107 80 156 69 68 5507 1335.6200000000 109 5507 5 5 1335.5800000000 1335.8000000000 0.2200000000 103 404 0.8923076923 17 65 1335.6200000000 1223.7852654705 5 100 3456.8000000000 False False 5075 3480 3006 1989 3734 5508 1349.6600000000 109 5508 18 18 1349.1000000000 1350.4600000000 1.3600000000 111 6063 0.6666666666 6 6 1349.5600000000 100.1718694370 18 50 66.8888888888 False False 57 78 61 70 62 58 55 72 53 93 54 54 71 71 97 60 75 63 5509 1373.1100000000 109 5509 15 15 1372.7000000000 1373.6700000000 0.9700000000 118 8471 0.6666666666 3 3 1373.1800000000 100.0000000000 15 50 66.5333333333 False False 55 63 62 57 57 79 60 86 86 57 75 59 56 77 69 5510 1445.3500000000 109 5510 10 8 1445.0700000000 1446.1400000000 1.0700000000 144 8470 1.0000000000 1 1 1445.3500000000 90.2500000000 8 83 90.2500000000 False False 77 159 55 53 151 67 93 67 5511 1463.0200000000 109 5511 39 36 1462.5600000000 1464.9100000000 2.3500000000 150 592 4.0000000000 1 1 1463.0200000000 144.8888888888 36 100 144.8888888888 False False 354 165 101 475 462 82 93 210 81 124 87 70 234 65 74 97 116 64 99 173 55 76 109 64 107 68 73 93 64 127 196 163 136 319 62 278 5512 1477.4000000000 109 5512 74 68 1476.2800000000 1478.2600000000 1.9800000000 156 763 6.0000000000 1 1 1477.4000000000 133.4264705882 68 100 133.4264705882 False False 200 111 129 87 245 116 226 72 76 58 315 101 113 78 67 326 127 236 119 115 60 90 128 113 134 98 75 184 93 165 124 83 127 159 68 73 229 129 157 106 81 132 65 96 76 156 75 80 97 133 126 326 60 188 99 179 149 205 177 52 247 264 172 55 198 95 80 98 5513 1500.0500000000 109 5513 46 44 1499.4800000000 1500.4900000000 1.0100000000 162 8474 1.0000000000 1 1 1500.0500000000 79.6818181818 44 83 79.6818181818 False False 72 66 97 80 66 101 61 87 108 88 85 77 84 232 77 56 58 91 101 78 67 110 52 64 69 72 62 56 61 54 83 54 81 124 69 85 63 58 58 67 76 83 102 71 5514 1521.7800000000 109 5514 24 23 1521.3800000000 1522.6900000000 1.3100000000 170 8472 1.0000000000 1 1 1521.7800000000 72.0000000000 23 83 72.0000000000 False False 61 93 60 60 59 90 61 107 89 94 57 94 68 111 65 52 53 54 57 63 69 80 59 5515 1524.5300000000 109 5515 5 5 1524.3100000000 1525.1000000000 0.7900000000 170 8473 1.0000000000 1 1 1524.5300000000 178.6000000000 5 100 178.6000000000 False False 269 270 83 129 142 5516 1554.1200000000 109 5516 31 27 1553.5100000000 1554.8200000000 1.3100000000 184 833 1.0000000000 2 2 1554.1800000000 110.9824974703 27 83 70.7407407407 False False 58 61 126 68 56 80 81 50 76 64 93 63 56 87 61 69 70 62 60 66 62 73 101 66 53 68 80 5517 1563.6700000000 109 5517 5 5 1563.2800000000 1564.9000000000 1.6200000000 187 6691 0.2413793103 3 29 1562.8700000000 2125.5221563189 5 100 592.4000000000 False False 786 599 473 284 820 5518 1571.4500000000 109 5518 50 44 1570.6500000000 1571.9100000000 1.2600000000 191 1084 5.5000000000 2 2 1571.5200000000 108.1187455122 44 100 168.9772727272 False False 129 101 124 88 170 1145 88 99 61 169 63 104 104 77 588 80 54 630 67 103 62 69 100 84 98 86 152 122 57 72 57 71 74 72 62 76 61 465 77 1043 60 122 131 118 5519 1588.7400000000 109 5519 17 15 1588.4100000000 1589.1400000000 0.7300000000 200 8475 1.0000000000 1 1 1588.7400000000 99.6000000000 15 100 99.6000000000 False False 134 77 100 119 92 145 123 69 103 108 74 86 101 82 81 5520 1595.6600000000 109 5520 56 49 1594.9800000000 1596.3600000000 1.3800000000 204 8463 1.0000000000 1 1 1595.6600000000 160.4897959183 49 100 160.4897959183 False False 167 74 83 252 223 124 122 209 348 222 57 214 366 85 66 314 121 431 62 160 105 82 55 97 224 76 70 217 415 273 65 78 67 96 87 54 242 62 176 81 188 136 198 150 238 341 76 133 82 5521 1601.9600000000 109 5521 13 10 1601.3700000000 1602.5100000000 1.1400000000 206 8462 1.0000000000 1 1 1601.9600000000 104.4000000000 10 100 104.4000000000 False False 59 110 61 97 125 116 173 110 102 91 5522 1612.4600000000 109 5522 41 41 1612.1300000000 1612.6200000000 0.4900000000 210 979 0.7586206896 14 29 1612.4600000000 1165.4077048288 41 100 766.5365853658 False False 1357 343 86 565 1667 369 341 2697 2062 270 78 671 186 262 995 62 184 818 486 234 58 653 2195 2047 266 238 288 2583 88 251 182 70 1931 179 196 1812 1219 438 171 2528 302 5523 1629.0200000000 109 5523 54 54 1628.5000000000 1629.9900000000 1.4900000000 220 1259 0.8400000000 16 125 1629.1000000000 8655.0710892556 54 100 9120.6111111111 False False 14121 316 96 3132 2736 259 20036 21730 11943 2736 28474 24947 8464 574 2074 27637 1282 243 679 2339 11190 955 5170 31653 16456 7210 1213 74 31169 21616 20819 523 2633 2471 308 2167 32503 74 288 1828 505 7811 1485 1890 24509 1471 813 1429 20716 13220 11795 5584 33351 3796 5524 1632.3700000000 109 5524 19 16 1631.5700000000 1634.2200000000 2.6500000000 221 8465 1.0000000000 1 1 1632.3700000000 136.6875000000 16 100 136.6875000000 False False 76 370 83 89 60 53 261 109 241 122 60 72 85 98 229 179 5525 1645.4100000000 109 5525 75 71 1644.7200000000 1646.2800000000 1.5600000000 228 1393 13.0000000000 1 1 1645.4100000000 299.6338028169 71 100 299.6338028169 False False 203 200 792 99 1052 335 302 905 169 97 168 451 468 133 148 160 148 109 572 313 265 181 320 68 330 269 509 145 118 147 381 82 390 111 818 276 321 108 85 93 1172 366 380 334 268 114 1192 102 1398 75 119 111 120 112 77 237 115 92 144 95 241 145 689 74 140 417 174 213 132 416 169 5526 1663.9600000000 109 5526 5 5 1663.5800000000 1664.1900000000 0.6100000000 236 8464 1.0000000000 1 1 1663.9600000000 104.6000000000 5 100 104.6000000000 False False 149 91 75 124 84 5527 1668.5800000000 109 5527 16 16 1667.5500000000 1669.5200000000 1.9700000000 236 1175 2.7142857142 6 7 1667.1200000000 100.0000000000 16 100 185.3750000000 False False 219 244 120 174 251 121 140 106 95 338 297 273 74 275 152 87 5528 1675.8000000000 109 5528 79 76 1675.1600000000 1676.5500000000 1.3900000000 239 8467 1.0000000000 1 1 1675.8000000000 168.0921052631 76 100 168.0921052631 False False 135 111 103 88 74 175 110 203 145 487 71 162 320 60 59 196 132 77 271 194 213 225 590 81 56 72 114 85 118 138 89 154 103 234 105 122 163 154 742 555 298 220 73 721 180 259 96 118 77 65 65 103 59 57 91 160 84 184 70 162 88 150 96 214 95 149 171 81 82 138 68 488 156 220 95 56 5529 1700.4800000000 109 5529 17 16 1699.9600000000 1700.8900000000 0.9300000000 248 1528 4.0000000000 1 2 1700.5000000000 116.5053184148 16 100 155.8125000000 False False 86 366 54 341 67 244 86 53 127 255 107 399 112 59 53 84 5530 1711.0200000000 109 5530 107 86 1709.9200000000 1712.3200000000 2.4000000000 251 8466 1.0000000000 1 1 1711.0200000000 141.6976744186 86 100 141.6976744186 False False 151 134 60 116 95 222 158 154 142 197 134 241 86 175 134 142 122 150 213 219 82 252 195 100 156 135 148 161 96 105 144 131 152 130 122 161 254 199 106 160 185 259 88 81 147 166 69 97 213 71 239 131 81 126 144 73 149 119 130 111 145 67 65 128 188 136 74 105 75 71 123 188 79 270 128 111 157 163 205 110 160 175 119 232 70 129 5531 1722.4800000000 109 5531 8 8 1722.0200000000 1723.1500000000 1.1300000000 256 1397 0.4000000000 63 75 1722.5800000000 358.0275124525 8 100 216.0000000000 False False 544 261 175 52 59 164 408 65 5532 1747.8400000000 109 5532 24 18 1747.2100000000 1748.7100000000 1.5000000000 265 1734 0.2592592592 24 27 1747.8300000000 206.1449887624 18 83 79.5555555555 False False 68 74 93 88 78 75 83 133 89 71 94 67 50 73 58 103 80 55 5533 1754.9600000000 109 5533 25 23 1754.3200000000 1755.5100000000 1.1900000000 269 1677 0.5000000000 6 12 1754.9400000000 191.5371159493 23 100 96.2608695652 False False 190 53 77 98 69 59 56 108 74 96 71 76 76 61 71 64 173 236 138 87 55 83 143 5534 1776.2400000000 109 5534 9 5 1775.1600000000 1776.7400000000 1.5800000000 276 1610 0.2222222222 10 18 1776.4800000000 213.6308979022 5 100 207.0000000000 False False 343 202 96 177 217 5535 1790.7200000000 109 5535 43 35 1789.8700000000 1792.0100000000 2.1400000000 280 2230 46.0000000000 1 1 1790.7200000000 4905.5714285714 35 100 4905.5714285714 False False 68 120 82 154 62 154 42397 68 76 62 89 28312 56 68 27226 75 54 81 69 60 83 72 81 129 90 129 185 63 62 26807 44385 59 57 101 59 5536 1793.4700000000 109 5536 6 6 1792.9600000000 1793.6900000000 0.7300000000 280 2195 0.4500000000 20 20 1793.3000000000 100.0000000000 6 67 145.5000000000 False False 148 122 215 129 83 176 5537 1799.9000000000 109 5537 71 63 1797.9600000000 1800.5400000000 2.5800000000 283 8459 1.0000000000 1 1 1799.9000000000 114.2857142857 63 100 114.2857142857 False False 59 101 117 79 94 164 221 94 84 123 98 89 70 232 100 88 138 94 82 66 367 110 78 161 69 91 110 101 59 360 208 82 93 58 68 136 108 182 85 75 76 64 88 82 67 65 85 65 99 98 75 56 84 93 64 115 536 90 72 80 156 130 66 5538 1804.6100000000 109 5538 88 86 1803.1500000000 1806.5100000000 3.3600000000 284 2051 0.8278688524 114 122 1804.6200000000 170.6730822358 86 100 569.8023255813 False False 994 1046 429 1464 228 841 90 359 658 151 165 908 118 611 139 598 1326 1050 162 1313 1135 530 502 254 390 85 154 897 162 434 94 897 502 527 1147 470 803 304 873 428 1125 244 330 480 252 135 529 412 203 971 346 141 160 1164 325 552 1078 1165 970 478 253 398 1054 75 183 1449 178 848 1081 778 589 465 282 948 1178 172 171 1256 1011 142 870 140 321 122 169 572 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5539 1813.6000000000 109 5539 87 86 1811.9800000000 1814.3600000000 2.3800000000 287 1851 0.5865384615 39 104 1813.6900000000 958.4705224763 86 100 6193.5581395348 False False 4696 3217 3216 10074 10573 5685 11015 6835 6210 6902 9644 7663 5163 9961 556 7863 9968 7224 8073 9654 3911 7460 6848 6633 81 7009 7283 9894 2402 72 4140 7586 352 10359 10515 2856 8771 3284 7014 3980 7008 2283 7412 7107 6900 4735 8328 10048 12089 7096 6865 6753 4245 9996 386 11521 9560 9122 444 1484 1917 4113 11836 9818 7591 10094 3952 3345 5033 3193 3595 213 4130 5034 11494 188 5326 9958 7938 7154 4955 6922 2688 6824 6983 328 5540 1816.3700000000 109 5540 27 27 1815.2500000000 1817.8200000000 2.5700000000 287 1893 5.3333333333 2 3 1816.3700000000 100.0000000000 27 100 7213.1111111111 False False 7818 9472 10187 4764 7237 8544 7709 7605 4092 5610 5436 8705 5975 5142 7429 4972 8717 11429 6161 5407 5724 8306 10532 6352 7981 8491 4957 5541 1835.6400000000 109 5541 5 5 1835.4100000000 1835.8000000000 0.3900000000 294 1829 0.7282608695 58 92 1835.6200000000 246.5848746624 5 100 476.6000000000 False False 931 372 313 145 622 5542 1840.3400000000 109 5542 18 17 1838.8000000000 1841.1900000000 2.3900000000 296 2638 27.0000000000 1 1 1840.3400000000 286.1764705882 17 100 286.1764705882 False False 60 1655 63 566 52 515 64 57 97 69 61 79 83 234 1066 68 76 5543 1851.0500000000 109 5543 39 33 1848.1700000000 1851.8600000000 3.6900000000 301 2544 7.0000000000 1 1 1851.0500000000 231.9393939393 33 100 231.9393939393 False False 123 66 64 227 125 134 280 240 123 123 517 459 81 155 526 419 403 148 130 78 102 415 354 296 501 84 132 172 66 290 138 399 284 5544 1860.6600000000 109 5544 26 26 1860.2600000000 1861.2000000000 0.9400000000 304 2430 33.0000000000 1 1 1860.6600000000 209.0769230769 26 100 209.0769230769 False False 132 68 93 112 354 167 64 171 98 96 528 394 90 57 480 314 436 98 342 226 279 136 99 259 57 286 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 5545 1865.8400000000 109 5545 9 8 1865.3400000000 1866.4700000000 1.1300000000 305 2318 0.8727272727 20 110 1865.8400000000 2400.3117514050 8 100 2606.1250000000 False False 84 4866 4243 2499 69 3542 5486 60 5546 1874.1600000000 109 5546 10 10 1873.6800000000 1874.8100000000 1.1300000000 308 3184 8.0000000000 2 2 1874.0400000000 138.8680140052 10 100 352.4000000000 False False 635 164 181 501 296 291 187 204 841 224 5547 1876.8700000000 109 5547 32 31 1875.6500000000 1878.0600000000 2.4100000000 308 3244 8.0000000000 1 1 1876.8700000000 181.0645161290 31 100 181.0645161290 False False 62 63 94 70 175 185 156 66 72 139 63 148 525 445 95 56 536 398 336 75 137 287 167 61 315 133 76 245 103 271 59 5548 1881.7600000000 109 5548 67 63 1880.7600000000 1882.3300000000 1.5700000000 311 3064 0.4814814814 30 81 1881.8200000000 1813.6448346389 63 100 407.6666666666 False False 1017 62 96 283 156 253 72 923 102 55 71 2071 1533 64 80 342 286 627 336 68 159 118 129 800 253 74 389 56 125 146 390 299 85 209 54 366 1855 1992 88 174 84 69 58 67 173 1885 91 79 63 151 71 59 148 1220 78 178 99 1486 855 223 54 2106 128 5549 1900.0000000000 109 5549 97 92 1899.0300000000 1900.4000000000 1.3700000000 314 5492 4.0000000000 1 1 1900.0000000000 168.4891304347 92 100 168.4891304347 False False 179 157 122 122 101 245 252 242 247 228 92 245 158 287 148 208 216 176 215 266 189 139 222 194 214 114 163 244 134 105 218 113 109 156 170 80 162 160 133 153 237 150 142 175 208 142 85 145 156 126 73 217 133 194 167 163 140 106 142 211 158 184 107 169 176 101 154 200 276 127 124 166 128 129 148 174 85 148 171 166 231 250 230 142 182 212 127 111 115 320 169 131 5550 1918.4100000000 109 5550 5 5 1917.9300000000 1918.7900000000 0.8600000000 316 8460 1.0000000000 1 1 1918.4100000000 180.6000000000 5 100 180.6000000000 False False 156 181 175 78 313 5551 1924.2500000000 109 5551 5 5 1923.9000000000 1924.5700000000 0.6700000000 319 8461 1.0000000000 1 1 1924.2500000000 130.4000000000 5 60 130.4000000000 False False 120 76 146 226 84 5552 1932.4400000000 109 5552 6 6 1931.7600000000 1932.8400000000 1.0800000000 323 8456 1.0000000000 1 1 1932.4400000000 71.0000000000 6 33 71.0000000000 False False 98 62 75 65 54 72 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 5553 1940.1300000000 109 5553 85 83 1939.6200000000 1940.8700000000 1.2500000000 326 2818 0.8405797101 44 69 1940.1600000000 359.6026508351 83 100 1602.1807228915 False False 512 451 424 2785 1142 1048 1438 2328 699 3015 2862 1274 768 1494 221 598 3266 3381 983 841 741 2623 2165 3693 4177 548 634 455 540 4607 102 861 3693 349 2376 422 6799 385 3256 396 4014 4646 2974 858 2892 1558 2133 4491 2550 2992 518 1953 114 1735 621 3440 227 179 321 482 881 1892 837 1610 515 434 1220 463 532 74 1074 602 1456 1163 634 743 2290 626 2766 476 3447 2089 107 5554 1945.0200000000 109 5554 27 26 1943.9300000000 1947.1600000000 3.2300000000 327 3008 0.3750000000 21 24 1945.1400000000 231.0769501272 26 100 147.9230769230 False False 55 86 119 99 101 459 94 82 95 69 354 58 81 304 88 62 93 58 64 70 97 71 138 70 337 642 5555 1959.8500000000 109 5555 15 15 1959.3000000000 1960.4200000000 1.1200000000 332 5939 0.6000000000 3 5 1959.8600000000 100.0000000000 15 67 146.6666666666 False False 72 114 219 265 57 66 98 369 230 192 59 62 62 76 259 5556 1984.1000000000 109 5556 6 5 1983.9200000000 1984.4900000000 0.5700000000 338 3790 41.0000000000 1 2 1984.0200000000 115.2279537091 5 100 192.6000000000 False False 263 184 94 145 277 5557 1987.4100000000 109 5557 40 37 1986.8800000000 1987.8900000000 1.0100000000 338 3789 1.0000000000 2 2 1987.4100000000 100.0000000000 37 100 111.4324324324 False False 73 85 107 108 63 70 72 147 234 117 85 116 145 56 78 61 76 134 124 62 92 214 100 103 88 85 129 143 252 74 76 56 172 108 136 180 102 5558 1997.4500000000 109 5558 32 29 1996.4900000000 1998.1100000000 1.6200000000 341 3839 0.1666666666 19 60 1997.3800000000 174.2544733621 29 100 90.3793103448 False False 107 78 89 174 80 128 114 84 74 83 65 76 138 74 86 76 101 105 98 103 134 71 70 54 69 90 66 69 65 5559 2045.9400000000 109 5559 95 89 2045.0100000000 2046.9600000000 1.9500000000 359 3430 3.0000000000 1 1 2045.9400000000 164.4494382022 89 100 164.4494382022 False False 202 165 69 115 115 287 138 245 233 405 145 461 75 231 159 152 211 134 233 246 105 134 228 116 179 127 225 115 139 99 202 103 71 131 60 220 153 133 176 91 286 236 100 154 192 236 145 125 171 118 80 61 95 206 131 271 187 99 171 153 98 142 157 120 168 162 165 236 226 116 144 88 81 181 173 131 198 124 156 336 235 130 185 142 103 158 78 244 114 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5560 2079.0500000000 109 5560 88 88 2078.4800000000 2080.4800000000 2.0000000000 374 3443 0.7272727272 48 99 2079.0900000000 508.5285222223 88 100 2647.8181818181 False False 1389 1093 4734 1617 7064 9821 1675 2607 9542 5510 1909 2416 1391 1201 8418 498 1434 2403 2876 1881 1798 806 2519 1891 2506 5052 2622 1124 634 3522 4875 1688 2908 232 1575 2815 938 2054 799 4375 1205 1891 489 2592 3356 1636 1003 1820 9844 1191 3013 2347 3013 1326 1694 380 1293 1606 1960 456 4615 1028 1153 707 10090 1908 9045 7338 977 1606 1354 716 202 1743 1813 1316 2337 6364 2642 622 1197 2126 923 1377 479 3202 9493 308 5561 2098.3600000000 109 5561 5 5 2097.9100000000 2098.8300000000 0.9200000000 380 3645 0.6307692307 52 65 2098.4600000000 176.8935740934 5 100 227.6000000000 False False 264 197 147 159 371 5562 2136.3300000000 109 5562 56 56 2134.6400000000 2136.9100000000 2.2700000000 394 4468 18.0000000000 1 1 2136.3300000000 158.5535714285 56 100 158.5535714285 False False 85 145 215 102 64 207 108 259 107 201 250 163 99 179 102 107 270 130 172 120 118 82 273 185 217 91 150 419 236 223 270 162 96 62 92 191 168 118 208 154 84 168 193 235 167 78 144 57 150 89 244 154 135 96 207 78 5563 2142.3000000000 109 5563 72 72 2141.4500000000 2144.3400000000 2.8900000000 395 4300 0.9328859060 54 149 2142.3100000000 4334.9063315980 72 100 3854.9027777777 False False 835 5318 974 9003 778 1965 4251 2901 1548 11143 1458 764 1579 7208 9961 2874 1336 7369 451 2462 2809 11548 2738 5323 873 1403 11147 9069 8843 608 1390 5536 13323 7213 9473 293 10315 2996 1728 490 4129 1258 7046 2654 2520 3184 7254 3000 7043 7601 8983 883 632 6873 1891 1379 1349 2124 5851 931 237 479 2005 1147 414 5676 1929 570 1416 247 3161 2391 5564 2159.1100000000 109 5564 16 13 2158.1300000000 2159.7600000000 1.6300000000 400 8457 1.0000000000 1 1 2159.1100000000 101.2307692307 13 100 101.2307692307 False False 53 67 212 73 60 75 65 185 154 55 81 81 155 5565 2200.0000000000 109 5565 97 94 2199.5200000000 2200.7200000000 1.2000000000 411 5540 34.0000000000 1 1 2200.0000000000 236.7340425531 94 100 236.7340425531 False False 249 249 118 180 141 390 290 325 371 223 173 461 152 344 194 278 393 260 417 386 303 173 300 236 271 192 179 297 168 116 307 112 157 240 107 229 200 157 216 209 417 369 197 186 248 350 151 131 210 256 179 89 176 290 303 439 270 215 165 102 194 243 246 198 174 275 250 75 152 310 401 238 280 251 206 188 222 288 89 192 103 287 265 335 313 198 232 228 180 158 155 469 226 126 5566 2224.6600000000 109 5566 6 6 2223.7900000000 2225.1200000000 1.3300000000 420 8458 1.0000000000 1 1 2224.6600000000 69.5000000000 6 33 69.5000000000 False False 60 54 80 67 66 90 5567 2244.4100000000 109 5567 93 91 2241.5800000000 2245.6500000000 4.0700000000 427 4002 3.0000000000 1 1 2244.4100000000 305.7362637362 91 100 305.7362637362 False False 231 348 189 591 202 400 223 386 405 505 269 519 212 309 338 288 445 598 377 396 506 253 353 263 418 229 292 277 352 103 337 133 185 349 75 441 338 196 296 254 425 399 273 238 375 347 180 146 223 323 211 473 364 267 356 352 195 270 561 469 760 254 218 268 305 121 337 376 324 106 340 255 247 208 235 77 250 322 273 175 468 412 205 411 265 173 245 80 348 258 178 5568 2286.1900000000 109 5568 61 61 2284.5700000000 2288.8100000000 4.2400000000 438 4067 0.9178082191 50 146 2286.2100000000 1037.6574811037 61 100 4833.2131147541 False False 4939 3048 4447 4186 7074 6141 7675 3691 3307 5528 8863 7154 3585 2054 5358 4262 8999 9420 2521 912 8096 4676 6080 3078 3494 3206 9960 4258 6574 1188 7508 9664 7496 2111 2957 3853 9329 9117 9673 4286 1512 3740 3547 5076 55 740 3739 6986 3465 2135 1163 2111 1884 6182 2216 2953 8781 3070 6197 994 8512 5569 2291.3000000000 109 5569 60 60 2290.3000000000 2293.3100000000 3.0100000000 438 4062 0.8023255813 42 86 2291.2600000000 2893.9911929212 60 100 872.1166666666 False False 825 343 506 489 87 946 688 1755 410 347 604 3553 1320 375 208 611 441 1285 1677 257 128 1015 513 836 565 373 364 2208 450 837 157 948 2103 1057 227 327 391 1726 3105 3996 468 192 375 428 536 423 1419 373 255 115 219 175 1086 244 323 2225 523 761 145 3989 5570 2301.7100000000 109 5570 30 30 2301.0700000000 2302.2300000000 1.1600000000 440 4647 0.3392857142 51 112 2301.7300000000 913.3189621821 30 100 249.2666666666 False False 235 58 62 113 370 87 765 368 52 101 113 91 69 160 167 55 81 74 175 105 114 685 942 59 324 355 539 161 72 926 5571 2353.2200000000 109 5571 10 8 2351.6800000000 2354.7300000000 3.0500000000 462 8436 1.0000000000 1 1 2353.2200000000 106.2500000000 8 100 106.2500000000 False False 312 52 70 60 66 57 135 98 5572 2369.2000000000 109 5572 5 5 2369.0600000000 2369.5200000000 0.4600000000 466 4738 0.7195121951 23 82 2369.3500000000 500.4812866759 5 100 788.6000000000 False False 1056 682 553 274 1378 5573 2409.0800000000 109 5573 5 5 2408.4200000000 2409.5600000000 1.1400000000 481 4562 59.0000000000 1 1 2409.0800000000 861.6000000000 5 100 861.6000000000 False False 1071 820 630 392 1395 5574 2444.9700000000 109 5574 7 5 2443.7600000000 2446.4000000000 2.6400000000 491 8434 1.0000000000 1 1 2444.9700000000 204.6000000000 5 80 204.6000000000 False False 243 184 93 50 453 5575 2451.7800000000 109 5575 7 5 2450.6100000000 2453.2800000000 2.6700000000 491 8435 1.0000000000 1 1 2451.7800000000 125.2000000000 5 100 125.2000000000 False False 143 163 67 100 153 5576 2458.6600000000 109 5576 7 6 2457.4800000000 2460.0900000000 2.6100000000 492 5582 0.6666666666 3 3 2458.2300000000 113.7344019990 6 100 491.0000000000 False False 1005 699 483 461 243 55 5577 2569.3700000000 109 5577 7 5 2569.0500000000 2570.2300000000 1.1800000000 524 8455 1.0000000000 1 1 2569.3700000000 80.0000000000 5 40 80.0000000000 False False 78 96 52 113 61 5578 2604.2800000000 109 5578 32 28 2603.1800000000 2605.9700000000 2.7900000000 530 8454 1.0000000000 1 1 2604.2800000000 76.6785714285 28 50 76.6785714285 False False 72 55 112 59 60 78 80 97 62 64 93 56 98 55 82 78 96 75 58 110 71 98 55 57 79 82 73 92 5579 2621.2100000000 109 5579 88 88 2619.1600000000 2622.6800000000 3.5200000000 531 5048 46.5000000000 2 2 2621.3800000000 100.0000000000 88 100 18649.8409090909 False False 18009 15164 9596 20708 17673 26248 26840 26138 22240 3155 28120 20046 24172 19525 25626 10913 12419 24956 29224 24910 19140 10045 29675 27076 28579 2110 28321 10682 19162 14803 1603 8379 31470 4851 19146 29954 11423 25284 10622 22237 18479 28982 6332 29239 23117 27868 11568 24959 21877 21419 26068 29714 29093 16624 21455 6876 29034 16994 24273 8254 8149 8938 13657 24646 29881 25664 25083 19682 10526 14608 11415 8449 2982 13784 2097 20872 28722 4418 21523 19131 15365 26279 10416 25116 5408 29334 26169 6403 5580 2624.4400000000 109 5580 10 10 2623.5200000000 2625.0200000000 1.5000000000 532 8451 4.0000000000 1 1 2624.4400000000 17782.0000000000 10 100 17782.0000000000 False False 12691 8969 20281 25715 14508 15493 13597 21826 27133 17607 5581 2668.1300000000 109 5581 20 19 2667.5600000000 2668.8400000000 1.2800000000 546 4936 0.4166666666 36 60 2668.1800000000 331.5937654755 19 100 158.4210526315 False False 249 192 118 203 106 53 110 242 50 74 90 323 64 59 440 86 410 55 86 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 5582 2716.6500000000 109 5582 5 5 2716.0200000000 2716.9600000000 0.9400000000 561 4902 0.8550724637 64 138 2716.5000000000 585.0119902368 5 100 572.4000000000 False False 569 407 471 284 1131 5583 2721.8900000000 109 5583 76 61 2720.2600000000 2723.2700000000 3.0100000000 562 4854 33.0000000000 1 1 2721.8900000000 261.5245901639 61 100 261.5245901639 False False 76 59 152 54 89 122 118 62 2155 91 129 94 73 65 168 88 107 89 162 215 1344 217 76 78 1152 227 77 188 74 73 365 78 198 238 229 113 83 75 128 163 83 95 95 60 103 87 108 70 115 91 61 83 1329 100 3668 53 74 106 62 111 55 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 5584 2733.5400000000 109 5584 14 11 2732.9100000000 2734.1300000000 1.2200000000 565 4805 0.3170731707 29 41 2733.5600000000 159.9770587091 11 100 108.9090909090 False False 59 90 66 74 191 65 160 191 93 90 119 5585 2742.5000000000 109 5585 5 5 2742.1500000000 2742.8200000000 0.6700000000 567 4875 28.0000000000 1 1 2742.5000000000 139.0000000000 5 100 139.0000000000 False False 129 93 98 65 310 5586 2789.5300000000 109 5586 65 51 2787.1000000000 2791.5000000000 4.4000000000 576 5251 0.2857142857 2 7 2788.7000000000 230.2028191333 51 83 115.5686274509 False False 131 76 176 129 94 95 228 177 55 119 102 104 78 180 144 63 119 140 116 62 96 148 107 84 208 181 99 70 195 56 60 140 196 77 115 83 81 75 85 140 79 73 87 56 82 59 199 199 88 104 184 5587 2800.0000000000 109 5587 98 93 2799.0900000000 2800.9100000000 1.8200000000 578 5701 28.0000000000 1 1 2800.0000000000 189.9784946236 93 100 189.9784946236 False False 225 180 110 137 327 287 283 270 234 87 333 122 273 176 245 245 193 301 338 255 155 240 206 175 195 144 268 83 78 301 124 127 146 56 211 131 122 171 155 344 305 166 189 200 344 140 112 158 142 126 68 162 299 263 356 206 131 187 109 140 235 142 177 63 210 154 135 145 235 299 222 108 190 137 136 170 163 69 122 165 243 220 243 298 171 212 154 99 113 109 339 174 160 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 5588 2806.8600000000 109 5588 5 5 2806.6400000000 2807.8900000000 1.2500000000 579 5267 0.7272727272 45 55 2807.0300000000 139.7568134959 5 100 252.6000000000 False False 351 153 140 192 427 5589 2833.0900000000 109 5589 5 5 2832.9800000000 2833.3600000000 0.3800000000 585 5158 0.8395061728 66 162 2833.0900000000 898.6438003831 5 100 1380.0000000000 False False 1457 715 1021 700 3007 5590 2852.2800000000 109 5590 12 12 2851.8000000000 2852.9500000000 1.1500000000 589 6149 0.3333333333 3 12 2852.3000000000 259.8586040697 12 100 153.6666666666 False False 131 152 84 134 122 318 214 172 167 138 100 112 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 5591 2866.1400000000 109 5591 6 6 2865.9400000000 2867.1900000000 1.2500000000 593 5203 0.7200000000 65 75 2866.2700000000 240.9450001853 6 100 213.1666666666 False False 247 127 177 66 132 530 5592 2914.0100000000 109 5592 21 20 2912.8000000000 2915.2700000000 2.4700000000 602 8433 1.0000000000 1 1 2914.0100000000 97.4500000000 20 83 97.4500000000 False False 112 56 84 82 102 116 92 132 98 56 94 103 104 60 124 101 117 65 131 120 5593 3085.3400000000 109 5593 28 25 3083.6900000000 3086.7600000000 3.0700000000 638 5235 3.0000000000 1 1 3085.3400000000 78.7200000000 25 83 78.7200000000 False False 75 63 103 57 87 91 70 71 104 108 53 93 54 73 103 62 107 65 69 73 84 66 76 88 73 5594 3199.8300000000 109 5594 84 73 3198.8000000000 3201.1600000000 2.3600000000 663 5647 2.0000000000 1 1 3199.8300000000 139.3287671232 73 100 139.3287671232 False False 207 328 144 116 130 274 316 87 105 155 172 91 105 89 263 184 142 215 158 66 192 65 194 239 90 77 70 138 73 88 293 278 91 73 284 130 64 73 65 84 253 218 139 307 84 59 149 94 114 155 70 73 86 60 92 91 142 130 64 103 87 78 73 59 159 211 269 104 92 54 70 296 128 5595 3346.1700000000 109 5595 45 41 3344.1000000000 3347.6900000000 3.5900000000 697 5132 0.2878787878 32 66 3346.2800000000 842.7830893091 41 100 257.6341463414 False False 193 206 56 137 1014 358 238 177 175 510 218 70 251 155 505 162 89 131 89 68 226 120 83 259 89 460 572 237 246 316 65 158 345 58 1657 52 138 176 55 380 69 5596 3600.0000000000 109 5596 59 53 3598.8400000000 3601.5400000000 2.7000000000 769 5669 7.0000000000 1 1 3600.0000000000 156.6792452830 53 83 156.6792452830 False False 222 58 476 95 68 70 437 183 107 60 178 86 65 60 155 182 124 227 221 302 206 204 75 101 151 93 361 234 64 399 120 89 157 124 414 66 58 76 102 237 73 92 70 85 70 61 167 65 165 267 106 221 155 5597 983.9400000000 110 5597 26 24 982.4400000000 985.6800000000 3.2400000000 1 8432 1.0000000000 1 1 983.9400000000 222.5833333333 24 67 222.5833333333 False False 104 524 196 95 84 59 198 114 74 143 235 181 93 132 267 170 115 79 173 181 581 1144 94 306 5598 1000.0000000000 110 5598 19 15 999.6200000000 1000.8900000000 1.2700000000 6 8431 1.0000000000 1 1 1000.0000000000 69.2000000000 15 50 69.2000000000 False False 69 73 67 65 79 81 66 54 68 66 73 79 75 59 64 5599 1031.2500000000 110 5599 95 80 1030.5700000000 1032.0000000000 1.4300000000 15 8430 1.0000000000 1 1 1031.2500000000 105.8750000000 80 100 105.8750000000 False False 106 88 167 85 117 139 138 133 124 82 85 121 77 86 99 83 111 125 93 112 83 112 117 95 86 126 113 112 88 78 134 73 123 154 80 55 147 90 113 52 89 68 100 144 93 158 147 104 76 108 73 101 140 111 99 88 79 125 100 117 129 102 104 87 86 99 81 89 99 121 173 112 72 96 154 108 74 156 116 90 5600 1044.0300000000 110 5600 7 6 1043.0200000000 1044.5200000000 1.5000000000 20 6135 0.4000000000 3 5 1044.1200000000 103.0232023444 6 100 226.1666666666 False False 155 55 497 342 125 183 5601 1048.3200000000 110 5601 100 94 1046.3200000000 1051.2200000000 4.9000000000 20 8423 1.0000000000 1 1 1048.3200000000 296.6702127659 94 100 296.6702127659 False False 283 319 331 79 237 445 410 351 501 317 286 169 269 520 255 479 544 105 249 404 469 271 318 217 163 326 382 64 291 222 344 288 322 149 265 334 161 284 276 271 150 414 175 360 159 85 162 333 359 273 253 277 108 146 175 242 349 305 275 275 103 464 128 490 262 461 313 292 306 402 468 262 285 336 331 311 333 395 360 285 331 403 308 413 462 275 352 252 271 318 301 207 269 293 5602 1060.6200000000 110 5602 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 17 46 1060.6400000000 3467.2647598144 5 100 12159.4000000000 False False 11537 11483 12122 8811 16844 5603 1076.4200000000 110 5603 8 7 1075.7900000000 1077.7100000000 1.9200000000 24 8424 1.0000000000 1 1 1076.4200000000 60.1428571428 7 33 60.1428571428 False False 67 55 58 60 58 63 60 5604 1089.5500000000 110 5604 68 54 1087.0900000000 1092.0400000000 4.9500000000 27 8421 1.0000000000 1 1 1089.5500000000 107.1111111111 54 100 107.1111111111 False False 64 54 73 88 77 75 115 159 74 112 83 184 163 114 110 70 174 115 91 88 175 115 63 276 99 62 137 124 72 64 76 130 90 135 65 61 76 100 81 72 113 101 104 119 92 68 88 103 211 79 154 119 193 84 5605 1108.0100000000 110 5605 20 11 1106.8300000000 1109.7100000000 2.8800000000 31 8422 1.0000000000 1 1 1108.0100000000 69.0909090909 11 33 69.0909090909 False False 52 87 67 56 61 61 82 71 78 61 84 5606 1140.7500000000 110 5606 5 5 1140.1700000000 1141.3400000000 1.1700000000 38 106 1.0000000000 40 43 1140.7500000000 140.2601059387 5 100 588.8000000000 False False 703 479 590 146 1026 5607 1177.9400000000 110 5607 24 23 1176.9100000000 1179.3100000000 2.4000000000 49 116 3.0000000000 6 7 1178.0900000000 110.8403217706 23 100 243.6086956521 False False 324 172 324 66 323 113 181 273 282 208 392 368 349 328 240 336 259 141 73 247 394 152 58 5608 1187.7300000000 110 5608 15 12 1186.9800000000 1189.1900000000 2.2100000000 51 8427 1.0000000000 1 1 1187.7300000000 71.6666666666 12 50 71.6666666666 False False 70 56 60 55 70 103 103 73 65 65 66 74 5609 1197.3600000000 110 5609 94 94 1196.7700000000 1198.4800000000 1.7100000000 53 8393 0.5714285714 1 7 1197.3500000000 1639.5925495957 94 100 4237.9680851063 False False 4126 6560 4773 2155 2204 6419 4680 6688 7751 2552 4502 2085 3920 7234 2839 6764 6438 2182 4616 4657 6057 4323 3822 4907 4605 2235 2211 3224 3313 2115 4321 3028 6230 3116 4202 4008 5194 3350 7247 5291 3304 5164 3412 3795 3764 2896 4485 2683 4533 4982 3474 2439 3225 3439 3669 3908 7093 5270 4005 2508 2226 6513 4615 6071 3157 5984 4732 2202 3588 4878 7082 3194 2292 4924 5030 6605 4327 4132 3737 4935 3307 5892 2574 3576 6007 2429 5123 3115 4198 2711 4240 3203 3544 4234 5610 1233.9600000000 110 5610 86 84 1232.7300000000 1234.9000000000 2.1700000000 65 8428 1.0000000000 1 1 1233.9600000000 226.6666666666 84 100 226.6666666666 False False 541 164 138 188 73 428 84 180 207 67 221 54 238 239 195 232 254 258 299 371 188 295 189 197 74 266 445 126 189 213 199 280 694 224 372 270 156 203 236 160 140 281 228 314 144 277 86 385 237 277 295 183 217 86 300 105 138 149 107 200 241 85 533 165 357 189 246 170 209 217 156 125 276 81 319 137 579 201 252 267 54 247 101 277 5611 1237.0400000000 110 5611 66 62 1236.3300000000 1237.9200000000 1.5900000000 67 8429 1.0000000000 1 1 1237.0400000000 101.4032258064 62 100 101.4032258064 False False 104 73 71 126 155 108 139 149 83 128 134 90 151 116 162 86 78 61 78 113 134 147 76 121 74 74 55 108 122 95 85 61 114 136 97 91 87 101 91 73 100 85 55 134 86 89 83 99 128 66 95 74 105 93 138 181 106 83 84 76 128 52 5612 1246.1200000000 110 5612 73 62 1245.4600000000 1247.0300000000 1.5700000000 68 8425 1.0000000000 1 1 1246.1200000000 80.3548387096 62 100 80.3548387096 False False 72 57 63 93 156 71 56 64 86 77 63 67 63 64 85 81 77 55 61 127 79 66 80 104 65 71 85 85 62 71 62 58 68 69 69 64 101 82 63 60 80 50 74 194 61 78 73 87 81 72 64 118 69 68 126 169 62 101 109 57 63 124 5613 1253.6300000000 110 5613 39 29 1252.8200000000 1254.5000000000 1.6800000000 71 8426 1.0000000000 1 1 1253.6300000000 91.5862068965 29 100 91.5862068965 False False 67 73 108 54 85 78 63 84 94 143 83 96 107 74 119 143 68 61 237 99 102 51 71 88 77 64 89 92 86 5614 1259.4800000000 110 5614 13 12 1259.1900000000 1260.1200000000 0.9300000000 72 5984 2.0000000000 1 1 1259.4800000000 86.5833333333 12 100 86.5833333333 False False 155 53 90 138 65 56 61 58 56 64 102 141 5615 1263.4800000000 110 5615 10 9 1263.0500000000 1263.8500000000 0.8000000000 73 6778 1.0000000000 2 2 1263.6300000000 100.0000000000 9 67 74.0000000000 False False 83 90 95 60 70 76 72 65 55 5616 1271.7800000000 110 5616 12 8 1271.3000000000 1272.6600000000 1.3600000000 76 258 0.4117647058 12 17 1271.8800000000 153.9664373489 8 100 102.8750000000 False False 99 89 53 57 119 181 125 100 5617 1296.2900000000 110 5617 27 27 1295.8300000000 1296.9900000000 1.1600000000 85 311 0.3928571428 17 28 1296.2800000000 332.4976833872 27 100 229.2222222222 False False 349 68 184 402 83 292 161 86 346 319 343 237 482 265 307 230 177 334 248 140 133 293 249 127 178 103 53 5618 1327.5400000000 110 5618 97 93 1326.7500000000 1329.0600000000 2.3100000000 99 8416 1.0000000000 1 1 1327.5400000000 178.2688172043 93 100 178.2688172043 False False 232 178 109 140 140 281 259 236 242 206 164 325 100 222 158 211 231 173 262 312 176 147 232 186 259 161 147 191 171 194 224 110 72 190 92 220 158 135 156 112 273 275 131 219 166 260 119 133 126 156 121 144 227 177 285 173 128 189 101 164 156 175 182 127 213 182 66 127 215 255 206 115 145 109 110 195 218 108 159 180 137 210 230 294 178 185 140 122 102 84 291 141 141 5619 1335.7100000000 110 5619 5 5 1335.4100000000 1335.9100000000 0.5000000000 103 404 0.8923076923 43 65 1335.6200000000 259.1509047305 5 100 725.8000000000 False False 1025 740 628 455 781 5620 1349.1600000000 110 5620 13 12 1348.4700000000 1349.4600000000 0.9900000000 111 8414 1.0000000000 1 1 1349.1600000000 72.2500000000 12 67 72.2500000000 False False 67 54 89 70 61 59 82 74 72 77 72 90 5621 1370.4800000000 110 5621 97 94 1369.8200000000 1372.9300000000 3.1100000000 118 8413 1.0000000000 1 2 1370.5000000000 110.1352007511 94 100 240.1914893617 False False 269 246 121 172 140 434 341 282 396 292 264 435 156 324 276 333 367 255 349 410 223 220 324 203 319 211 197 220 198 182 298 148 157 263 132 259 186 197 244 140 402 432 186 237 228 384 128 95 235 216 147 67 187 319 246 376 268 161 206 67 251 245 222 239 191 293 238 63 126 311 372 256 112 209 174 161 300 288 119 219 289 169 333 330 371 207 195 210 192 206 157 401 205 154 5622 1392.6800000000 110 5622 68 60 1391.6400000000 1393.4000000000 1.7600000000 126 8415 1.0000000000 1 1 1392.6800000000 87.8833333333 60 100 87.8833333333 False False 98 61 59 81 135 112 103 111 120 70 142 89 76 100 100 123 107 81 83 75 66 93 90 51 72 83 61 156 125 59 86 66 102 66 53 110 76 102 70 70 83 69 79 59 88 79 115 76 64 108 70 61 86 139 127 65 73 68 116 65 5623 1419.1000000000 110 5623 62 58 1418.6300000000 1419.5400000000 0.9100000000 135 7392 1.0000000000 2 2 1419.1500000000 100.0000000000 58 100 110.6551724137 False False 63 100 98 72 66 117 190 162 202 67 159 71 159 173 170 190 131 94 87 130 115 61 72 65 106 95 83 67 113 105 109 182 80 67 156 73 113 132 91 121 136 153 129 140 64 115 104 140 80 96 148 71 81 67 121 80 133 53 5624 1452.4800000000 110 5624 12 12 1451.8200000000 1452.9200000000 1.1000000000 147 8420 1.0000000000 1 1 1452.4800000000 59.3333333333 12 83 59.3333333333 False False 59 58 53 55 57 69 58 57 68 61 52 65 5625 1455.4600000000 110 5625 6 6 1455.3000000000 1455.9400000000 0.6400000000 149 8419 1.0000000000 1 1 1455.4600000000 67.3333333333 6 33 67.3333333333 False False 79 74 74 63 55 59 5626 1463.4500000000 110 5626 15 15 1462.7700000000 1464.2900000000 1.5200000000 150 564 4.8750000000 8 8 1462.9400000000 100.0000000000 15 83 123.1333333333 False False 197 67 65 213 279 111 63 122 92 57 109 77 78 168 149 5627 1477.6000000000 110 5627 45 40 1476.7900000000 1478.5500000000 1.7600000000 156 740 0.6363636363 4 11 1477.6300000000 207.4736402018 40 100 96.3500000000 False False 128 70 69 144 87 112 191 68 55 195 118 66 65 78 65 91 79 127 87 117 73 99 66 54 58 104 83 195 94 58 105 94 93 104 118 57 147 85 91 64 5628 1500.0000000000 110 5628 94 94 1499.8300000000 1500.3000000000 0.4700000000 162 5433 0.9032258064 26 31 1500.0000000000 225.5870699002 94 100 547.6382978723 False False 565 617 482 421 365 849 671 739 1052 619 489 742 331 989 420 713 830 556 839 831 655 441 558 596 690 332 488 655 450 349 617 415 465 529 337 476 526 484 667 422 672 685 370 498 524 555 382 355 629 509 427 235 457 573 651 557 657 458 432 203 403 699 538 615 424 693 590 233 406 712 1047 492 319 618 452 537 473 664 347 486 613 563 576 837 746 338 652 449 509 370 386 628 520 442 5629 1513.9000000000 110 5629 8 5 1513.4800000000 1514.6900000000 1.2100000000 166 662 5.6666666666 2 3 1513.7300000000 104.0009584068 5 100 141.6000000000 False False 243 231 81 70 83 5630 1522.3600000000 110 5630 100 79 1521.6700000000 1523.5600000000 1.8900000000 170 8418 1.0000000000 1 1 1522.3600000000 125.6329113924 79 100 125.6329113924 False False 130 104 78 93 109 144 138 112 172 108 92 140 69 85 93 91 126 183 102 106 118 107 222 227 180 51 117 103 236 157 179 124 108 127 264 152 171 98 193 216 155 126 137 59 90 271 139 155 123 128 69 99 133 74 68 59 60 181 59 74 136 81 119 111 109 119 74 108 115 154 166 131 144 105 208 59 147 80 75 5631 1524.5100000000 110 5631 5 5 1524.3300000000 1525.1000000000 0.7700000000 170 8417 1.0000000000 1 1 1524.5100000000 515.2000000000 5 100 515.2000000000 False False 998 587 219 420 352 5632 1528.5500000000 110 5632 68 61 1527.8100000000 1529.2400000000 1.4300000000 171 8655 1.0000000000 1 1 1528.5500000000 123.4262295081 61 100 123.4262295081 False False 103 106 122 54 107 134 111 143 121 79 111 79 132 84 136 206 222 88 110 162 159 99 346 119 131 89 83 109 272 143 62 144 237 158 83 76 111 243 103 126 96 62 119 199 95 124 81 208 59 79 76 97 58 97 143 144 77 96 114 70 132 5633 1548.8900000000 110 5633 53 50 1548.3000000000 1549.6100000000 1.3100000000 181 8654 0.6666666666 2 3 1548.8900000000 142.1061116171 50 100 100.1600000000 False False 96 146 114 106 120 162 139 60 77 130 111 72 76 56 60 106 95 63 121 86 125 86 97 72 109 83 77 98 94 61 104 83 93 130 83 92 123 149 112 134 142 97 85 87 116 118 77 125 62 98 5634 1562.8400000000 110 5634 16 15 1561.9100000000 1563.7500000000 1.8400000000 187 8656 1.0000000000 1 1 1562.8400000000 109.9333333333 15 60 109.9333333333 False False 62 63 264 68 198 69 95 86 82 81 89 70 63 298 61 5635 1571.0000000000 110 5635 15 13 1570.5500000000 1571.9100000000 1.3600000000 191 1064 1.0000000000 3 11 1571.3600000000 365.2624700713 13 100 562.7692307692 False False 65 2012 62 61 64 957 1092 68 68 76 72 821 1898 5636 1583.5200000000 110 5636 20 18 1582.5100000000 1584.0600000000 1.5500000000 197 1025 1.2500000000 4 4 1583.5400000000 100.0000000000 18 100 89.7222222222 False False 96 84 81 113 116 91 127 78 85 103 83 70 85 64 123 86 66 64 5637 1601.5800000000 110 5637 28 22 1600.2200000000 1602.6100000000 2.3900000000 206 947 0.7500000000 3 4 1601.4800000000 100.0000000000 22 100 177.0454545454 False False 62 209 157 87 219 59 229 269 75 125 80 319 97 392 229 328 165 261 73 111 182 167 5638 1613.4100000000 110 5638 33 32 1612.2300000000 1614.1300000000 1.9000000000 210 983 0.8000000000 5 5 1613.3800000000 107.7709813127 32 100 181.2500000000 False False 136 206 208 57 305 223 81 235 192 141 88 201 87 71 192 241 271 215 271 295 243 263 64 65 65 246 58 183 222 130 256 289 5639 1619.0400000000 110 5639 77 77 1618.7100000000 1619.6200000000 0.9100000000 215 8653 1.0000000000 1 2 1619.0500000000 2353.2378174375 77 100 698.4285714285 False False 741 490 108 1494 138 237 50 487 173 654 1932 1112 698 170 597 1356 1875 912 576 631 924 310 1471 777 604 59 228 327 1112 830 834 555 347 395 1666 649 869 584 1632 952 455 519 496 175 1459 1343 1223 1613 542 501 65 1714 421 1594 180 262 528 337 732 272 191 588 424 473 567 424 631 75 545 365 1283 555 562 300 2348 406 55 5640 1629.1600000000 110 5640 46 46 1628.5900000000 1629.9300000000 1.3400000000 220 1259 0.8400000000 86 125 1629.1000000000 1056.0981855893 46 100 1111.2173913043 False False 1403 323 306 2084 2264 1276 278 2943 2493 903 55 228 2919 141 85 260 1121 94 555 3251 1714 767 125 3228 2299 2132 64 298 282 240 3495 194 58 764 164 242 2582 129 74 139 2159 1355 1198 597 3444 391 5641 1633.7400000000 110 5641 5 5 1633.3800000000 1634.2100000000 0.8300000000 222 8652 1.0000000000 1 1 1633.7400000000 495.6000000000 5 100 495.6000000000 False False 923 310 472 337 436 5642 1645.3800000000 110 5642 15 15 1645.1100000000 1646.0000000000 0.8900000000 228 1349 0.1754385964 8 57 1645.4500000000 120.5288595457 15 100 470.6666666666 False False 57 88 2483 97 73 53 552 787 78 148 151 163 558 1716 56 5643 1663.6700000000 110 5643 5 5 1663.3900000000 1664.1000000000 0.7100000000 236 1177 1.5000000000 2 4 1663.8800000000 132.1199072693 5 100 202.0000000000 False False 274 147 132 232 225 5644 1667.3700000000 110 5644 37 34 1666.6100000000 1669.5200000000 2.9100000000 236 1197 3.5000000000 1 2 1667.8800000000 584.5296065378 34 100 424.7941176470 False False 63 85 718 1265 82 54 447 67 97 124 744 1238 178 528 93 65 583 465 388 1490 1244 74 1089 337 1096 67 122 81 91 85 61 244 711 367 5645 1697.5000000000 110 5645 18 16 1697.0900000000 1698.1000000000 1.0100000000 247 8649 1.0000000000 1 1 1697.5000000000 75.1875000000 16 83 75.1875000000 False False 83 95 74 69 80 79 60 93 81 61 74 55 71 81 51 96 5646 1706.9100000000 110 5646 8 8 1706.6900000000 1707.2500000000 0.5600000000 250 8651 1.0000000000 1 1 1706.9100000000 72.6250000000 8 83 72.6250000000 False False 66 68 55 67 97 83 63 82 5647 1711.0100000000 110 5647 11 10 1710.0100000000 1711.6600000000 1.6500000000 251 8650 1.0000000000 2 2 1711.0500000000 100.0000000000 10 33 63.0000000000 False False 58 70 61 85 54 56 61 63 58 64 5648 1722.8100000000 110 5648 20 15 1722.0200000000 1723.8400000000 1.8200000000 256 1397 0.4000000000 43 75 1722.5800000000 765.9419108874 15 100 369.5333333333 False False 1573 76 65 763 69 598 87 58 121 88 103 497 1297 76 72 5649 1733.3900000000 110 5649 10 10 1732.9800000000 1733.7600000000 0.7800000000 259 1805 0.7317073170 10 41 1733.3600000000 694.4247166308 10 100 781.9000000000 False False 1954 64 61 1151 75 1368 69 64 1029 1984 5650 1747.6400000000 110 5650 38 36 1745.5500000000 1748.1900000000 2.6400000000 265 1786 5.0000000000 1 1 1747.6400000000 96.3055555555 36 100 96.3055555555 False False 67 81 103 51 127 94 68 85 139 64 71 118 97 70 115 67 79 118 64 78 194 65 119 129 186 60 67 83 57 92 148 88 82 170 93 78 5651 1750.2800000000 110 5651 5 5 1749.7700000000 1750.3900000000 0.6200000000 265 1749 1.3333333333 2 3 1748.0200000000 106.6648396821 5 100 99.8000000000 False False 134 104 74 58 129 5652 1758.1000000000 110 5652 44 41 1757.5800000000 1758.6900000000 1.1100000000 270 8659 1.0000000000 1 1 1758.1000000000 119.0731707317 41 100 119.0731707317 False False 160 85 210 85 75 236 149 101 95 130 118 73 88 189 105 66 164 106 62 62 262 88 72 88 63 247 85 146 74 163 127 71 104 60 55 64 161 87 144 160 202 5653 1777.1000000000 110 5653 52 49 1775.9600000000 1777.6600000000 1.7000000000 276 8660 1.0000000000 1 1 1777.1000000000 127.6122448979 49 100 127.6122448979 False False 59 64 124 98 438 70 119 105 74 88 52 77 63 177 290 108 253 159 77 109 87 65 164 100 231 62 82 93 78 116 187 248 72 65 70 69 83 113 59 82 247 106 506 52 69 127 225 106 85 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 5654 1791.3200000000 110 5654 10 9 1789.8000000000 1792.0100000000 2.2100000000 280 2179 0.6533333333 23 75 1791.4600000000 1952.0969514919 9 100 5452.6666666666 False False 51 12789 51 7929 7683 56 69 7425 13021 5655 1800.0000000000 110 5655 94 94 1799.8000000000 1800.5100000000 0.7100000000 283 5781 1.0000000000 20 28 1800.0000000000 231.0694562910 94 100 1042.1063829787 False False 935 984 766 737 657 1326 1429 1312 1512 1962 1015 1308 885 1445 779 1365 1370 926 1710 1338 1123 692 1089 1096 1241 821 1383 1319 725 658 1076 736 731 926 564 854 911 788 1020 700 1432 1264 793 862 1039 1445 923 786 1024 879 825 579 831 1242 1272 1438 1129 837 828 628 649 1087 951 1158 668 1138 966 527 859 1307 1638 932 755 896 812 839 881 1136 638 853 1509 1000 1244 3713 1240 842 945 1012 778 790 662 1542 890 831 5656 1804.8500000000 110 5656 84 81 1803.4800000000 1805.7800000000 2.3000000000 284 2128 6.0000000000 1 1 1804.8500000000 442.1604938271 81 100 442.1604938271 False False 745 812 304 110 579 257 449 97 139 802 97 390 91 425 1037 954 129 1012 936 393 420 158 336 152 647 85 272 639 439 350 996 344 579 226 670 383 824 188 191 427 266 113 390 316 134 781 348 114 154 923 225 368 897 861 877 326 105 244 777 230 1109 97 603 837 603 447 289 156 697 826 94 137 920 810 123 618 133 187 111 85 400 5657 1813.6100000000 110 5657 81 80 1812.1200000000 1814.2600000000 2.1400000000 287 1923 18.6666666666 3 3 1813.6100000000 100.0000000000 80 100 779.2125000000 False False 563 388 401 1023 1163 677 1188 742 726 844 1219 778 577 1454 84 810 1283 740 969 1089 491 912 724 782 776 857 1132 266 498 841 1182 1287 357 977 394 753 453 986 295 927 757 766 546 840 1296 1310 778 735 775 519 1191 1302 1062 1144 70 186 224 475 1459 1364 862 1367 471 408 596 384 446 515 627 1234 63 643 1098 929 914 623 828 302 755 865 5658 1817.0200000000 110 5658 25 25 1815.2000000000 1817.8500000000 2.6500000000 287 8657 1.0000000000 1 1 1817.0200000000 733.5600000000 25 83 733.5600000000 False False 743 516 71 1002 1422 1134 845 422 143 516 1127 482 531 466 1179 1117 391 440 502 1005 1175 1260 1238 59 553 5659 1825.3600000000 110 5659 21 18 1824.5500000000 1826.0300000000 1.4800000000 291 8658 1.0000000000 1 1 1825.3600000000 83.8333333333 18 83 83.8333333333 False False 60 81 107 63 59 75 54 60 74 98 65 106 78 138 86 71 101 133 5660 1835.5800000000 110 5660 5 5 1835.3500000000 1835.6800000000 0.3300000000 294 1829 0.7282608695 11 92 1835.6200000000 1359.5398957887 5 100 2704.2000000000 False False 5268 1995 1804 700 3754 5661 1840.3200000000 110 5661 54 48 1839.4800000000 1841.1900000000 1.7100000000 296 2650 25.0000000000 1 1 1840.3200000000 609.2708333333 48 100 609.2708333333 False False 64 87 74 105 103 10514 104 90 79 76 91 73 82 57 68 81 3454 115 88 74 3185 95 62 99 149 74 262 128 72 53 67 122 117 70 62 101 172 68 76 99 1135 66 64 6962 66 93 121 126 5662 1850.8100000000 110 5662 44 39 1848.2000000000 1851.8600000000 3.6600000000 301 2564 24.0000000000 1 1 1850.8100000000 323.0512820512 39 100 323.0512820512 False False 145 72 109 66 1104 81 139 66 513 330 56 260 325 169 57 380 871 788 144 931 618 728 67 76 149 624 325 460 252 204 226 926 76 75 407 160 66 490 64 5663 1860.3300000000 110 5663 81 74 1859.1900000000 1861.0300000000 1.8400000000 304 2454 40.0000000000 1 1 1860.3300000000 344.5000000000 74 100 344.5000000000 False False 378 92 89 103 161 68 177 88 441 54 158 466 112 82 67 82 84 1277 683 134 64 249 87 644 321 350 112 55 127 193 1952 70 125 1718 307 96 69 1936 1297 55 1603 165 82 144 88 69 298 1316 798 98 82 93 87 142 108 81 77 100 137 1043 113 68 76 280 461 82 450 88 101 950 332 1086 110 62 5664 1865.8500000000 110 5664 6 6 1865.5400000000 1866.3700000000 0.8300000000 305 2372 27.0000000000 1 1 1865.8500000000 395.1666666666 6 100 395.1666666666 False False 91 572 456 243 425 584 5665 1874.0000000000 110 5665 5 5 1873.7400000000 1874.1200000000 0.3800000000 308 3173 0.7380952380 25 42 1874.0400000000 407.4247655604 5 100 947.8000000000 False False 1232 999 677 375 1456 5666 1876.9300000000 110 5666 41 41 1876.1900000000 1877.6600000000 1.4700000000 308 3187 3.0000000000 5 9 1876.9400000000 412.8033882148 41 100 369.6585365853 False False 166 83 85 132 63 256 61 328 790 440 75 119 335 110 299 60 1488 66 1291 186 1484 1121 863 146 221 852 343 73 62 65 872 63 104 352 60 168 708 258 750 79 79 5667 1881.4000000000 110 5667 26 24 1880.4900000000 1882.2900000000 1.8000000000 310 8667 1.0000000000 1 1 1881.4000000000 130.0000000000 24 100 130.0000000000 False False 188 164 112 98 212 183 87 77 60 132 125 89 186 192 102 61 207 66 71 140 72 146 150 200 5668 1892.9400000000 110 5668 33 28 1891.8900000000 1893.9800000000 2.0900000000 312 8666 1.0000000000 1 1 1892.9400000000 113.6428571428 28 100 113.6428571428 False False 187 101 125 63 115 66 89 123 114 73 136 69 102 62 147 73 366 78 118 308 67 126 104 70 55 70 122 53 5669 1900.0000000000 110 5669 94 94 1899.7500000000 1900.3600000000 0.6100000000 314 5485 0.9500000000 22 40 1900.0000000000 504.6469696115 94 100 1634.6276595744 False False 1616 1592 1010 1268 1029 2211 2446 2390 2484 2185 1540 2363 1381 2380 1278 2000 2266 1633 2780 2493 1801 1119 1905 1844 2230 1092 1825 2281 1215 921 1797 1313 1134 1680 826 1453 1601 1313 1697 1031 2350 2011 1317 1222 1868 2076 1317 1013 1476 1524 1214 662 1294 2045 2295 2335 1792 1474 1260 751 1218 1933 1587 1654 1066 1693 1518 691 1244 2093 3034 1544 1044 1504 1238 1285 1402 1704 908 1416 1943 1713 1940 2794 2017 1192 1741 1830 1213 1234 976 2775 1544 1248 5670 1909.8200000000 110 5670 12 11 1908.8200000000 1910.6100000000 1.7900000000 315 3385 1.7500000000 8 8 1909.2200000000 177.0396793379 11 100 105.0000000000 False False 180 68 269 108 77 59 59 69 78 83 105 5671 1918.0400000000 110 5671 8 7 1916.7300000000 1918.2900000000 1.5600000000 316 8665 1.0000000000 1 1 1918.0400000000 644.1428571428 7 100 644.1428571428 False False 1045 108 1268 728 58 299 1003 5672 1928.0000000000 110 5672 5 5 1927.5200000000 1928.1400000000 0.6200000000 322 2782 0.5833333333 8 24 1927.8200000000 105.6788996464 5 33 135.6000000000 False False 113 55 215 67 228 5673 1932.7300000000 110 5673 5 5 1932.3700000000 1932.8700000000 0.5000000000 323 8664 1.0000000000 1 1 1932.7300000000 70.4000000000 5 17 70.4000000000 False False 88 61 59 69 75 5674 1940.2400000000 110 5674 73 70 1939.2700000000 1940.8800000000 1.6100000000 326 2851 2.5000000000 2 4 1940.3000000000 161.6973611373 70 100 211.1857142857 False False 81 244 117 99 177 270 94 106 352 314 143 91 165 63 372 404 136 83 66 310 267 431 72 480 61 91 60 76 546 99 438 277 66 800 56 385 469 389 380 102 337 154 132 533 313 350 214 209 61 379 62 118 194 97 159 65 141 61 60 117 165 129 84 89 272 72 320 69 347 248 5675 1944.0900000000 110 5675 7 6 1943.6100000000 1944.2700000000 0.6600000000 327 3035 1.5000000000 2 2 1945.1600000000 100.0000000000 6 100 182.6666666666 False False 59 283 220 146 108 280 5676 1955.4800000000 110 5676 72 69 1954.6500000000 1956.2800000000 1.6300000000 330 8663 1.0000000000 1 1 1955.4800000000 197.5652173913 69 100 197.5652173913 False False 395 143 93 186 136 359 61 193 159 333 186 357 272 352 565 245 226 297 75 300 288 164 81 208 138 164 67 550 109 181 384 109 158 270 112 308 64 68 202 155 125 89 115 294 304 97 141 299 232 75 145 193 151 305 377 153 90 164 64 95 145 168 107 354 89 151 103 211 83 5677 1959.2400000000 110 5677 5 5 1958.6500000000 1959.5100000000 0.8600000000 332 5911 0.4000000000 6 15 1959.5000000000 430.7707802404 5 100 477.4000000000 False False 1095 408 342 94 448 5678 1966.9800000000 110 5678 65 60 1966.2100000000 1967.8900000000 1.6800000000 334 8662 1.0000000000 1 1 1966.9800000000 221.9666666666 60 100 221.9666666666 False False 487 187 237 93 730 152 322 74 253 196 265 356 134 491 473 125 119 79 80 267 226 66 72 97 711 62 290 261 263 411 167 113 146 85 86 446 83 103 139 388 181 126 71 315 194 442 233 338 186 226 71 152 79 215 155 392 298 66 149 94 5679 1998.0700000000 110 5679 6 6 1997.3000000000 1998.4800000000 1.1800000000 341 8661 1.0000000000 1 1 1998.0700000000 72.3333333333 6 60 72.3333333333 False False 92 75 68 56 72 71 5680 2045.2700000000 110 5680 11 11 2044.8300000000 2045.5900000000 0.7600000000 359 8668 1.0000000000 1 1 2045.2700000000 79.5454545454 11 80 79.5454545454 False False 73 106 58 123 77 63 59 67 67 77 105 5681 2079.0500000000 110 5681 88 85 2078.1600000000 2080.0800000000 1.9200000000 374 3537 4.5000000000 2 2 2079.0200000000 101.8212250173 85 100 398.9647058823 False False 166 117 841 214 1218 1636 208 335 1698 643 262 321 183 134 1401 79 185 324 384 251 284 97 340 256 321 589 379 133 91 604 594 235 369 228 393 114 229 116 555 169 297 73 330 447 233 135 242 1690 145 325 326 338 140 218 67 170 220 264 66 783 134 144 94 1735 232 1621 1276 117 177 160 67 224 218 191 309 740 343 90 156 274 101 176 62 434 1632 5682 2091.7000000000 110 5682 11 10 2091.0200000000 2092.1400000000 1.1200000000 378 3596 1.0000000000 2 6 2091.5900000000 112.6013768443 10 80 137.9000000000 False False 309 169 62 144 59 68 65 377 55 71 5683 2142.2900000000 110 5683 69 68 2141.4900000000 2144.5800000000 3.0900000000 395 4339 22.5000000000 3 6 2142.3400000000 1613.4553094431 68 100 631.8676470588 False False 127 821 118 1376 128 331 711 477 213 1708 239 124 263 1161 1446 473 185 1106 400 476 1747 414 821 148 231 1645 1325 1383 107 255 904 2101 1045 1433 1521 491 252 81 639 205 1056 416 438 527 1141 481 1079 1182 1388 138 115 1067 332 224 240 340 918 182 79 330 178 79 912 342 80 220 486 366 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 5684 2192.8900000000 110 5684 5 5 2192.5700000000 2193.5200000000 0.9500000000 409 6317 0.5000000000 15 20 2192.8800000000 159.2331563620 5 100 312.2000000000 False False 204 339 644 125 249 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 5685 2200.0000000000 110 5685 94 94 2199.6400000000 2200.2900000000 0.6500000000 411 5530 1.0000000000 23 47 2200.0000000000 653.7016842848 94 100 1707.0957446808 False False 1723 1942 978 1272 878 2694 2193 2442 2789 2087 1347 3121 1218 2568 1479 2027 2687 1868 2847 2545 2120 1256 2153 1885 2118 1215 1749 2249 1262 799 2165 1180 1138 1781 694 1679 1480 1243 1667 1305 2861 2584 1304 1403 1812 2491 1252 922 1596 1796 1290 594 1463 1969 2042 2686 2015 1460 1241 606 1252 2079 1761 1692 1209 1980 1773 628 1175 2295 2862 1783 1002 1619 1363 1334 1564 1935 665 1470 1581 1684 1800 2861 2311 1138 1886 1674 1165 1143 966 2928 1587 1072 5686 2244.4500000000 110 5686 78 58 2240.1900000000 2246.9100000000 6.7200000000 427 4033 2.0000000000 1 1 2244.4500000000 115.1551724137 58 100 115.1551724137 False False 158 72 93 86 616 142 61 52 86 127 152 80 88 120 62 83 69 112 163 68 94 72 64 110 101 98 76 72 132 64 87 97 85 52 129 90 77 101 111 104 205 69 72 56 100 102 95 63 76 64 78 910 62 103 82 80 76 80 5687 2286.1800000000 110 5687 60 60 2284.7100000000 2288.8100000000 4.1000000000 438 4067 0.9178082191 39 146 2286.2100000000 1456.2124214734 60 100 7085.1000000000 False False 6647 4338 6081 5987 10336 8759 11437 5248 4563 8054 13726 10081 5083 2667 7270 5879 13021 13924 3420 1244 11765 6590 8756 4479 4836 4469 14305 5957 9608 1669 11043 13809 10872 2920 4320 5355 13210 13307 15353 6255 2092 5122 4959 7264 1003 5359 10190 4805 2977 1508 2921 2598 8852 3214 4138 13881 4340 9112 1360 12768 5688 2291.3000000000 110 5688 60 58 2290.5700000000 2293.2100000000 2.6400000000 438 4076 4.4285714285 4 14 2291.4000000000 1071.4959989845 58 100 400.8103448275 False False 358 139 204 189 462 318 820 174 159 275 1653 604 183 109 268 213 539 790 121 452 200 383 264 134 153 949 202 330 63 407 849 485 102 125 181 730 1423 1840 219 94 184 188 250 190 646 153 116 54 113 60 460 105 131 1011 249 312 63 1799 5689 2302.0100000000 110 5689 9 9 2301.3500000000 2302.3200000000 0.9700000000 440 4650 3.6666666666 5 9 2301.7200000000 143.7031316687 9 100 121.6666666666 False False 64 73 170 77 158 193 64 95 201 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 5690 2621.2400000000 110 5690 88 88 2619.1600000000 2622.7600000000 3.6000000000 531 5012 0.6558441558 111 154 2621.2200000000 609.5260261124 88 100 1626.7272727272 False False 1516 1391 796 1940 1509 2329 2251 2384 1865 327 2558 1708 2049 1666 2327 958 1034 2468 2471 2165 1553 842 2430 2196 2582 204 2324 936 1535 1291 137 733 2830 440 1615 2692 988 2195 865 2159 1597 2680 535 2606 2123 2669 978 2136 1753 1793 2304 2616 2711 1403 1888 598 2495 1427 2230 725 690 770 1123 2135 2572 2162 2234 1634 955 1247 1007 744 263 1220 210 1691 2586 414 1660 1714 1315 2241 914 2270 458 2664 2138 595 5691 2624.4800000000 110 5691 9 9 2623.8800000000 2624.8700000000 0.9900000000 532 8449 2.0000000000 1 1 2624.4800000000 1550.3333333333 9 83 1550.3333333333 False False 1277 705 2140 2023 1639 1560 1064 1784 1761 5692 2716.7400000000 110 5692 5 5 2716.6500000000 2717.2500000000 0.6000000000 561 4920 77.0000000000 1 1 2716.7400000000 193.4000000000 5 100 193.4000000000 False False 175 126 177 108 381 5693 2721.9800000000 110 5693 5 5 2721.8900000000 2722.6100000000 0.7200000000 562 4828 0.5172413793 79 87 2722.0400000000 139.2021578186 5 100 160.0000000000 False False 176 135 73 119 297 5694 2800.0000000000 110 5694 94 94 2799.7100000000 2800.5200000000 0.8100000000 578 5699 0.9534883720 21 43 2800.0000000000 372.2313590633 94 100 908.6808510638 False False 945 803 473 666 272 1469 1457 1315 1334 1384 484 1764 620 1354 815 1254 1225 893 1433 1506 1219 667 1175 1085 887 928 701 1257 425 387 1445 666 544 705 383 949 615 499 825 637 1652 1462 779 801 928 1515 693 611 784 753 596 428 848 1300 1093 1581 1000 624 806 496 748 1079 745 1057 386 1040 814 396 834 1171 1470 911 531 873 664 674 893 870 359 616 796 958 998 1560 1510 806 944 738 536 517 490 1633 933 651 5695 2832.8800000000 110 5695 6 5 2832.3800000000 2833.7100000000 1.3300000000 585 5192 77.0000000000 1 1 2832.8800000000 263.4000000000 5 100 263.4000000000 False False 276 169 156 124 592 5696 3200.0000000000 110 5696 96 94 3199.0300000000 3200.9600000000 1.9300000000 663 5641 0.7878787878 21 33 3200.0000000000 213.2282313364 94 100 479.5106382978 False False 758 249 219 227 68 1256 723 482 498 1026 64 1216 398 484 648 649 453 411 509 932 734 521 909 668 236 721 187 795 95 104 1053 351 368 171 244 650 164 159 302 399 1253 1015 289 429 356 1111 466 255 337 238 313 285 550 812 638 1158 376 267 531 361 464 787 162 417 100 404 362 255 472 373 658 535 211 429 357 325 398 273 132 187 159 641 317 864 1049 507 372 262 185 117 213 1167 586 193 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 5697 3600.0000000000 110 5697 97 88 3598.9700000000 3601.4800000000 2.5100000000 769 5661 0.8461538461 21 26 3600.0000000000 476.2504312971 88 100 387.4090909090 False False 736 138 141 116 1687 403 213 252 1364 712 324 240 576 341 196 186 213 574 621 460 800 753 280 928 78 599 61 761 255 294 76 194 498 63 72 128 297 1340 832 198 188 183 1581 408 180 130 113 165 241 390 522 453 1456 228 149 334 334 367 951 88 271 189 196 205 326 149 302 288 119 244 201 217 157 125 90 115 75 547 158 692 861 354 167 129 128 695 523 108 5698 1000.0000000000 111 5698 107 94 999.3500000000 1000.6900000000 1.3400000000 6 8631 1.0000000000 1 1 1000.0000000000 107.7872340425 94 100 107.7872340425 False False 73 130 90 107 108 166 186 180 131 135 82 105 82 152 83 168 179 121 179 77 75 109 103 129 148 110 55 138 79 104 83 87 103 136 108 83 104 88 121 82 109 149 61 67 80 112 111 85 103 87 70 82 98 112 108 103 134 74 73 112 96 109 102 145 90 111 139 92 104 133 168 84 114 99 106 90 66 102 93 81 109 112 142 152 94 85 150 106 59 101 92 99 100 98 5699 1031.4800000000 111 5699 58 50 1030.8500000000 1032.4000000000 1.5500000000 15 8630 1.0000000000 1 1 1031.4800000000 76.5400000000 50 83 76.5400000000 False False 65 56 95 62 103 76 86 107 67 83 70 67 59 69 169 80 64 88 83 65 63 71 76 67 59 102 70 54 59 95 96 68 62 63 97 62 69 86 66 80 61 59 80 78 83 69 99 93 68 58 5700 1060.6200000000 111 5700 5 5 1060.5100000000 1060.9900000000 0.4800000000 21 29 4.8333333333 1 6 1061.2000000000 769.6280279558 5 100 3417.6000000000 False False 3320 3362 3401 2338 4667 5701 1090.5600000000 111 5701 5 5 1089.6600000000 1091.5500000000 1.8900000000 27 8632 1.0000000000 1 1 1090.5600000000 59.6000000000 5 20 59.6000000000 False False 57 61 51 57 72 5702 1103.6000000000 111 5702 6 5 1102.9000000000 1103.9500000000 1.0500000000 30 8634 1.0000000000 1 1 1103.6000000000 58.4000000000 5 17 58.4000000000 False False 51 59 59 60 63 5703 1135.5300000000 111 5703 17 15 1134.8100000000 1136.2800000000 1.4700000000 36 8633 1.0000000000 1 1 1135.5300000000 75.1333333333 15 83 75.1333333333 False False 67 96 68 63 62 83 128 64 84 86 81 55 62 59 69 5704 1140.9400000000 111 5704 5 5 1140.1700000000 1141.4800000000 1.3100000000 38 106 1.0000000000 15 43 1140.7500000000 498.3807400152 5 100 2087.4000000000 False False 2576 1724 2092 514 3531 5705 1147.7300000000 111 5705 96 90 1146.2400000000 1149.3600000000 3.1200000000 40 8628 1.0000000000 1 1 1147.7300000000 138.2555555555 90 100 138.2555555555 False False 145 111 114 193 153 162 106 101 108 215 96 185 74 72 156 99 116 234 83 170 181 120 167 131 115 119 246 157 180 173 177 100 57 171 161 94 199 82 73 155 132 108 128 158 132 105 187 220 105 132 227 132 181 78 118 154 81 152 128 94 122 110 95 207 83 116 110 147 56 183 106 118 139 249 93 147 91 153 222 93 169 180 81 205 151 177 94 188 68 187 5706 1177.7800000000 111 5706 20 20 1177.0700000000 1179.2700000000 2.2000000000 49 115 8.0000000000 2 2 1177.9300000000 100.0000000000 20 100 147.6500000000 False False 191 92 169 185 66 103 143 160 116 221 211 177 186 111 179 140 87 138 202 76 5707 1197.0600000000 111 5707 50 48 1196.3100000000 1198.1600000000 1.8500000000 53 8629 1.0000000000 1 1 1197.0600000000 117.6666666666 48 100 117.6666666666 False False 96 151 148 63 209 102 119 88 155 160 127 71 95 89 69 165 123 116 162 83 197 141 54 110 87 137 153 71 177 89 112 55 114 131 121 149 71 67 129 136 149 155 94 109 140 111 95 103 5708 1200.0000000000 111 5708 94 94 1199.4900000000 1200.4400000000 0.9500000000 53 7550 1.0000000000 2 2 1200.0000000000 100.0000000000 94 100 602.8510638297 False False 435 684 514 589 533 873 704 552 1103 539 685 861 525 1076 490 707 769 721 608 826 488 475 483 713 831 457 496 805 494 480 654 545 498 603 515 470 714 473 810 429 686 872 533 447 509 655 594 633 550 375 518 463 596 712 768 680 758 445 449 538 545 803 799 693 469 707 679 430 564 758 889 523 665 318 201 184 476 679 381 245 666 218 919 835 673 467 862 628 493 570 453 732 617 519 5709 1259.3300000000 111 5709 31 28 1258.7500000000 1260.1200000000 1.3700000000 72 5976 0.2941176470 16 17 1259.3400000000 175.7761606388 28 100 81.3214285714 False False 56 71 64 61 179 61 62 64 54 66 108 80 170 62 65 68 64 68 63 62 60 109 71 100 67 197 70 55 5710 1274.9900000000 111 5710 5 5 1274.8000000000 1275.2700000000 0.4700000000 77 219 0.8571428571 1 14 1274.9200000000 1225.0907675011 5 100 1918.8000000000 False False 2304 1808 1278 2122 2082 5711 1296.2500000000 111 5711 27 24 1295.7400000000 1296.9600000000 1.2200000000 85 312 2.6666666666 3 3 1296.2600000000 100.0000000000 24 100 187.6250000000 False False 290 69 141 241 62 290 114 225 218 268 208 344 144 229 231 115 274 220 111 75 219 200 92 123 5712 1300.8400000000 111 5712 12 12 1299.1500000000 1301.8600000000 2.7100000000 89 7008 2.0000000000 1 1 1300.8400000000 664.5000000000 12 100 664.5000000000 False False 58 58 70 1834 64 1498 984 58 57 1496 57 1740 5713 1309.7900000000 111 5713 15 15 1309.2900000000 1310.3400000000 1.0500000000 90 8638 1.0000000000 1 1 1309.7900000000 66.6666666666 15 50 66.6666666666 False False 61 69 72 73 64 63 67 55 63 70 78 67 58 65 75 5714 1335.6700000000 111 5714 5 5 1335.5800000000 1335.8000000000 0.2200000000 103 404 0.8923076923 35 65 1335.6200000000 530.9070037749 5 100 1500.2000000000 False False 2200 1465 1305 868 1663 5715 1346.1600000000 111 5715 21 17 1345.5700000000 1346.5600000000 0.9900000000 110 384 0.2727272727 10 11 1346.2300000000 125.8541596126 17 100 88.9411764705 False False 146 70 105 102 84 90 74 76 78 54 146 61 68 183 64 58 53 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 5716 1370.1400000000 111 5716 13 10 1369.7000000000 1370.9100000000 1.2100000000 118 5306 0.2631578947 14 19 1370.2100000000 162.8130913276 10 67 134.6000000000 False False 265 149 76 54 83 271 52 82 128 186 5717 1419.1000000000 111 5717 80 77 1418.4200000000 1419.5200000000 1.1000000000 135 8639 1.0000000000 1 2 1419.0800000000 359.6576328124 77 100 186.1688311688 False False 95 197 194 166 136 213 323 66 303 401 135 323 86 143 341 123 319 339 357 81 159 205 176 58 181 293 60 251 106 111 97 132 69 64 169 240 198 211 101 77 89 226 182 205 316 148 132 286 179 81 186 235 163 95 232 248 321 297 255 156 234 215 264 156 188 62 307 178 171 156 120 71 257 65 175 275 110 5718 1447.6000000000 111 5718 6 6 1447.3600000000 1447.8900000000 0.5300000000 145 8640 1.0000000000 1 1 1447.6000000000 68.1666666666 6 50 68.1666666666 False False 74 72 58 61 73 71 5719 1455.4600000000 111 5719 9 9 1455.1800000000 1456.0200000000 0.8400000000 149 8641 1.0000000000 2 2 1455.5300000000 100.0000000000 9 50 63.2222222222 False False 52 70 82 58 78 50 65 60 54 5720 1462.9700000000 111 5720 51 48 1462.3100000000 1464.2700000000 1.9600000000 150 557 2.9285714285 10 14 1462.8600000000 766.4581032776 48 100 301.6458333333 False False 85 1081 360 299 1252 87 1286 107 215 565 221 305 154 67 132 610 113 137 314 324 231 218 89 520 106 228 282 131 75 73 263 188 136 105 254 172 269 513 124 400 418 819 88 72 86 92 76 737 5721 1477.2700000000 111 5721 86 83 1476.4300000000 1478.3400000000 1.9100000000 156 736 0.8803418803 108 117 1477.3100000000 132.7197460155 83 100 364.9879518072 False False 807 433 417 227 90 917 423 686 159 260 109 70 1083 83 372 359 120 202 1078 411 766 303 311 123 77 289 461 349 90 492 243 202 557 257 713 428 301 120 384 89 491 184 308 142 773 328 85 89 505 256 203 411 218 226 160 443 174 241 287 372 410 79 1157 133 627 367 594 545 647 105 634 98 814 123 965 481 142 644 193 344 130 54 251 5722 1482.8300000000 111 5722 5 5 1482.6600000000 1483.1900000000 0.5300000000 158 8635 1.0000000000 1 1 1482.8300000000 108.4000000000 5 100 108.4000000000 False False 141 106 61 97 137 5723 1487.3400000000 111 5723 7 5 1486.8200000000 1487.8800000000 1.0600000000 159 8636 1.0000000000 1 1 1487.3400000000 64.8000000000 5 17 64.8000000000 False False 75 58 74 59 58 5724 1500.0000000000 111 5724 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 14 31 1500.0000000000 981.7975900025 94 100 2376.2553191489 False False 2306 2565 1968 1901 1670 3860 3105 3283 4316 2724 2229 3063 1580 4070 1945 3256 3686 2295 3364 3392 3035 2084 2350 2582 3015 1363 2146 2886 2028 1495 2609 1823 2008 2304 1551 2260 2251 2073 2802 1780 3015 2953 1638 2285 2207 2758 1780 1327 2558 2224 1698 961 1922 2494 2559 2562 2845 1884 1911 980 1833 2980 2305 2793 1884 2952 2497 986 1709 2957 4196 2198 1221 2521 1956 2161 2180 2911 1513 2260 2441 2590 2512 3661 3142 1637 3000 2101 2129 1710 1733 2855 2335 1925 5725 1513.8700000000 111 5725 5 5 1513.5300000000 1514.3900000000 0.8600000000 166 665 30.0000000000 1 1 1513.8700000000 301.4000000000 5 100 301.4000000000 False False 546 510 168 134 149 5726 1522.2100000000 111 5726 57 48 1521.3700000000 1525.1000000000 3.7300000000 170 8637 1.0000000000 1 1 1522.2100000000 124.7708333333 48 100 124.7708333333 False False 60 72 55 882 89 63 69 69 80 93 60 78 113 581 100 86 252 119 93 102 54 64 121 81 89 60 115 94 100 70 59 128 72 64 59 55 92 60 74 72 370 52 451 75 72 61 117 92 5727 1528.4400000000 111 5727 90 76 1527.8400000000 1529.8800000000 2.0400000000 171 860 7.0000000000 1 1 1528.4400000000 152.5000000000 76 100 152.5000000000 False False 161 168 78 174 86 177 80 180 176 179 153 91 140 79 131 169 90 182 276 276 76 102 146 234 253 143 98 235 74 195 186 117 134 158 400 218 118 80 203 306 186 111 114 145 329 123 186 164 95 95 125 282 145 84 63 68 208 100 273 85 109 135 139 124 76 136 173 228 177 107 120 143 79 164 83 94 5728 1539.4400000000 111 5728 6 6 1539.2700000000 1539.8500000000 0.5800000000 174 5441 0.8333333333 6 6 1539.4900000000 100.0000000000 6 80 98.5000000000 False False 89 152 62 97 111 80 5729 1545.2600000000 111 5729 26 23 1544.4300000000 1545.7000000000 1.2700000000 179 901 11.5000000000 2 2 1545.2000000000 100.0000000000 23 100 84.8695652173 False False 64 67 56 185 62 77 65 142 93 59 54 62 55 59 119 60 58 57 124 135 66 180 53 5730 1554.2000000000 111 5730 88 83 1553.4200000000 1554.8100000000 1.3900000000 184 821 0.8333333333 6 6 1554.1600000000 101.2764798592 83 100 164.4698795180 False False 155 140 80 287 121 72 147 154 58 226 268 106 191 76 192 378 225 191 175 149 217 137 126 79 229 178 95 141 73 302 202 155 189 125 74 255 200 161 148 395 120 117 198 202 96 164 369 186 217 93 175 85 185 91 249 73 168 141 171 70 137 167 127 135 226 151 168 256 62 196 92 113 107 180 80 54 266 178 299 117 298 85 115 5731 1563.7600000000 111 5731 7 6 1562.9700000000 1565.0000000000 2.0300000000 187 6691 0.2413793103 9 29 1562.8700000000 220.6727102946 6 100 196.6666666666 False False 300 232 171 62 107 308 5732 1568.1000000000 111 5732 16 15 1567.5100000000 1568.4200000000 0.9100000000 189 845 0.8000000000 5 5 1568.1000000000 100.0000000000 15 100 84.9333333333 False False 87 77 99 100 57 67 97 70 76 126 71 104 60 75 108 5733 1571.5100000000 111 5733 69 67 1570.5500000000 1572.0300000000 1.4800000000 191 1089 3.6666666666 2 3 1571.5100000000 382.1018900544 67 100 327.4776119402 False False 64 100 253 125 225 302 215 401 3250 151 98 210 64 217 124 467 149 76 86 265 255 161 1688 230 74 123 1828 59 179 79 234 67 86 246 78 194 127 219 165 170 239 112 223 386 281 107 106 124 94 167 88 82 244 209 154 230 63 97 1401 167 3012 124 93 309 79 374 272 5734 1583.6500000000 111 5734 11 10 1583.3300000000 1584.0000000000 0.6700000000 197 8646 1.0000000000 1 1 1583.6500000000 69.5000000000 10 50 69.5000000000 False False 81 66 72 67 81 68 57 84 69 50 5735 1599.4900000000 111 5735 80 66 1598.6600000000 1602.9900000000 4.3300000000 206 8645 1.0000000000 1 1 1599.4900000000 134.0757575757 66 100 134.0757575757 False False 137 115 177 136 112 180 185 180 64 174 115 146 218 110 147 91 93 71 176 92 149 90 119 111 123 124 126 97 236 137 106 183 273 183 88 151 209 90 263 138 104 99 109 124 95 156 76 185 101 63 116 110 108 114 98 107 87 141 133 211 105 131 73 169 137 182 5736 1612.5300000000 111 5736 51 49 1611.7100000000 1614.0600000000 2.3500000000 210 979 0.7586206896 17 29 1612.4600000000 959.1060380771 49 100 574.2448979591 False False 1163 295 82 491 1463 299 60 268 2417 1832 212 51 63 129 568 164 74 215 134 849 134 144 141 172 647 468 203 582 1898 1785 62 52 214 220 253 2281 70 226 156 54 1637 167 164 1600 1046 410 128 2120 275 5737 1618.9800000000 111 5737 38 36 1618.2200000000 1619.5800000000 1.3600000000 215 8643 0.6666666666 1 3 1619.0200000000 116.6506231236 36 100 102.5277777777 False False 66 105 187 101 70 62 118 175 87 64 70 78 113 84 51 122 61 76 54 150 57 88 57 148 88 59 104 129 130 143 157 158 75 127 65 212 5738 1629.0200000000 111 5738 52 52 1628.3000000000 1630.0800000000 1.7800000000 220 1259 0.8400000000 31 125 1629.1000000000 4687.3584052427 52 100 4826.9423076923 False False 7244 169 67 1685 1378 138 10303 11165 5971 1366 14623 12632 4194 298 1127 13939 677 128 349 1199 5748 488 2570 16203 8359 3567 588 15623 11062 10571 254 1364 1306 140 1089 16856 123 933 235 3949 760 912 12697 713 404 719 10711 6707 5977 2821 16877 2023 5739 1632.5500000000 111 5739 35 32 1631.5700000000 1634.2100000000 2.6400000000 221 8642 1.0000000000 2 2 1632.5900000000 100.0000000000 32 80 124.0312500000 False False 54 91 74 83 494 113 104 69 70 440 121 61 68 386 152 79 71 89 116 74 69 86 104 87 73 75 94 78 58 67 303 66 5740 1645.4400000000 111 5740 77 74 1644.9200000000 1645.7900000000 0.8700000000 228 1345 0.9473684210 13 19 1645.4300000000 149.6268496540 74 100 390.0405405405 False False 243 278 1161 73 159 668 434 504 1359 246 158 228 611 690 196 203 243 208 110 853 135 423 268 68 185 105 450 395 790 208 168 207 478 118 523 165 1148 388 460 138 100 152 1849 513 562 463 380 196 1792 150 2002 105 180 134 205 159 96 331 180 109 229 124 136 220 399 102 204 632 269 292 190 655 255 53 5741 1663.8200000000 111 5741 6 5 1663.5700000000 1664.1900000000 0.6200000000 236 1179 6.0000000000 2 2 1663.9600000000 100.0000000000 5 100 506.2000000000 False False 662 365 289 546 669 5742 1667.1800000000 111 5742 43 37 1666.0300000000 1669.5200000000 3.4900000000 236 1212 10.0000000000 1 1 1667.1800000000 442.7837837837 37 100 442.7837837837 False False 78 65 102 846 1224 79 71 558 99 118 153 853 1363 254 77 555 119 61 552 522 491 1502 1332 67 1323 375 1208 61 149 99 76 136 64 307 865 513 66 5743 1688.6300000000 111 5743 11 10 1688.1800000000 1689.2800000000 1.1000000000 244 8644 1.0000000000 1 2 1690.3600000000 102.6265982682 10 67 87.0000000000 False False 67 58 73 156 75 60 67 166 63 85 5744 1696.0700000000 111 5744 8 7 1695.3400000000 1696.8600000000 1.5200000000 246 8647 1.0000000000 1 1 1696.0700000000 79.4285714285 7 83 79.4285714285 False False 72 63 53 68 91 85 124 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 5745 1700.6400000000 111 5745 45 38 1699.9600000000 1702.0600000000 2.1000000000 248 1533 0.8750000000 4 8 1700.5700000000 241.1962628862 38 100 146.8947368421 False False 62 64 133 645 61 59 66 65 62 81 569 70 117 412 72 65 60 66 91 57 74 62 67 78 61 200 54 91 65 443 165 715 179 84 56 108 66 137 5746 1710.0400000000 111 5746 96 89 1709.2300000000 1712.4600000000 3.2300000000 251 1483 7.0000000000 1 1 1710.0400000000 286.9887640449 89 100 286.9887640449 False False 238 280 277 284 221 394 427 417 434 131 312 524 380 242 227 121 204 385 538 479 333 184 415 353 411 80 113 503 272 228 144 219 361 183 238 381 200 251 226 609 239 314 123 293 526 309 58 162 360 241 308 528 385 341 270 269 165 294 316 369 153 175 129 235 297 322 573 174 315 281 193 186 192 91 317 87 408 326 109 380 250 294 375 269 174 90 570 273 215 5747 1722.6500000000 111 5747 23 21 1722.1200000000 1722.9700000000 0.8500000000 256 1397 0.4000000000 59 75 1722.5800000000 870.9872765115 21 100 247.9047619047 False False 76 1342 72 54 102 88 631 62 486 91 124 74 88 127 59 59 55 398 1047 81 90 5748 1733.5900000000 111 5748 5 5 1733.2300000000 1733.7400000000 0.5100000000 259 1805 0.7317073170 33 41 1733.3600000000 148.4917847936 5 100 353.4000000000 False False 464 271 319 256 457 5749 1747.8000000000 111 5749 70 59 1747.1300000000 1748.9300000000 1.8000000000 265 1782 3.0000000000 1 1 1747.8000000000 113.2033898305 59 100 113.2033898305 False False 107 73 69 151 110 70 77 167 124 99 61 203 87 86 97 119 181 74 134 80 61 162 73 87 101 110 93 160 97 118 325 66 63 134 72 151 161 252 174 94 72 65 96 79 137 81 131 103 93 54 111 122 71 90 57 114 231 139 110 5750 1755.0000000000 111 5750 87 75 1754.3000000000 1755.8900000000 1.5900000000 269 1692 2.0000000000 1 1 1755.0000000000 119.7333333333 75 100 119.7333333333 False False 182 127 106 131 344 86 112 64 72 109 88 99 241 80 64 125 141 71 93 75 103 95 62 181 82 61 97 148 117 107 127 101 80 92 158 84 65 203 54 91 114 87 79 113 132 212 115 55 125 64 140 108 74 171 286 88 113 96 91 121 111 57 65 128 87 106 349 91 234 71 134 113 171 93 268 5751 1767.6800000000 111 5751 7 5 1767.0600000000 1768.5900000000 1.5300000000 272 8648 1.0000000000 1 1 1767.6800000000 86.6000000000 5 33 86.6000000000 False False 94 86 83 102 68 5752 1775.9400000000 111 5752 11 7 1774.9000000000 1777.1700000000 2.2700000000 276 1624 3.0000000000 2 2 1776.3400000000 100.0000000000 7 100 311.7142857142 False False 604 68 355 283 54 390 428 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 5753 1785.3200000000 111 5753 8 7 1784.8100000000 1785.7000000000 0.8900000000 278 1664 0.2777777777 33 36 1785.2200000000 120.9677654603 7 67 95.0000000000 False False 74 182 50 142 69 66 82 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 5754 1790.9900000000 111 5754 15 15 1789.9700000000 1792.0400000000 2.0700000000 280 2179 0.6533333333 5 75 1791.4600000000 1975.7986989369 15 100 23530.8000000000 False False 59 71 69 63 91190 59 59315 50 56088 58 64 70 53 54776 90977 5755 1793.2900000000 111 5755 11 10 1793.0600000000 1794.2800000000 1.2200000000 280 2195 0.4500000000 17 20 1793.3000000000 156.3139935065 10 83 167.8000000000 False False 66 279 81 174 87 363 185 63 96 284 5756 1799.9000000000 111 5756 94 94 1799.7000000000 1800.1400000000 0.4400000000 283 5787 12.0000000000 1 1 1799.9000000000 3148.8191489361 94 100 3148.8191489361 False False 2684 2783 2026 2009 1980 3821 4599 4022 4337 5353 3438 4003 2911 4353 2442 3819 3991 2778 5719 4007 3327 1964 3352 3506 3833 3084 4257 4686 2083 1921 2990 3265 2016 2751 1504 2367 2622 2104 3166 2054 4851 3641 2510 2527 3250 5110 3106 2735 2917 2698 2592 2168 2289 4050 4338 4944 3198 2753 2297 2195 1766 3187 2648 3085 1900 3133 2814 2102 2836 3942 4713 2917 2598 2675 2255 2309 2582 3270 1826 2512 4625 2900 3805 7589 3658 2668 2776 3449 2203 2683 1906 5321 2967 2273 5757 1804.6900000000 111 5757 88 88 1803.3400000000 1806.3000000000 2.9600000000 284 2120 81.0000000000 1 1 1804.6900000000 13304.8522727273 88 100 13304.8522727273 False False 25072 26082 9720 30557 4689 19981 1977 8598 15181 2580 4137 22400 2212 12841 3463 15162 32511 25974 3543 33089 28144 12857 11911 5105 9091 1801 3459 21843 3040 10303 1789 21173 11821 12018 32314 11849 18346 7255 21706 9960 27457 4942 7328 11215 6837 3081 12115 9012 4016 23530 8342 2811 3768 28547 7070 12759 27494 28639 23746 11382 5240 9334 25247 1775 4315 35744 3888 19543 26077 18624 14554 10270 6974 22355 997 27268 3598 3512 30824 1013 25803 3093 20732 3463 7479 2293 3285 13882 5758 1813.6300000000 111 5758 85 85 1812.2000000000 1814.2600000000 2.0600000000 287 1908 15.6666666666 1 3 1813.6500000000 390.6281899421 85 100 10601.8588235294 False False 8465 5819 5697 16644 18511 10298 18951 11634 11140 71 11256 17301 12367 9301 16369 928 13902 16260 12081 14308 16765 7077 12132 11665 11437 11810 12765 16708 4129 7290 12202 588 17493 15667 5117 12012 5812 11928 7176 12338 4060 12127 12208 11563 8241 12513 16598 18467 11824 11672 11665 7700 14937 611 18997 16720 13419 773 2658 3337 7310 19557 16000 13835 18656 6870 5878 8864 5643 6374 328 7158 8871 19526 88 9494 17096 14286 11741 8747 12282 4635 11578 12213 624 5759 1816.4900000000 111 5759 36 36 1815.3500000000 1817.9300000000 2.5800000000 287 2026 4.0000000000 1 1 1816.4900000000 9786.6111111111 36 100 9786.6111111111 False False 12699 16985 18021 8630 1803 13735 4781 13607 12244 13264 8154 8729 10122 4067 11351 4677 9620 4347 3506 9205 9717 4051 14069 16794 12603 9856 10270 10995 17473 7378 12649 16887 2255 4617 9162 3995 5760 1825.1300000000 111 5760 17 16 1824.5400000000 1825.6200000000 1.0800000000 291 6443 0.5555555555 2 9 1825.0800000000 177.0234059031 16 50 99.2500000000 False False 90 72 108 73 72 81 74 65 240 97 217 80 80 106 65 68 5761 1832.0800000000 111 5761 24 20 1830.2000000000 1832.7900000000 2.5900000000 293 8691 1.0000000000 1 1 1832.0800000000 81.8000000000 20 83 81.8000000000 False False 55 66 68 70 81 141 91 53 65 84 78 82 71 105 58 96 71 157 80 64 5762 1835.5700000000 111 5762 5 5 1835.4100000000 1835.8200000000 0.4100000000 294 1829 0.7282608695 24 92 1835.6200000000 644.8793093277 5 100 1283.8000000000 False False 2520 992 849 325 1733 5763 1840.2500000000 111 5763 85 79 1839.2000000000 1841.1900000000 1.9900000000 296 2634 4.0000000000 1 7 1840.3000000000 659.8326077184 79 100 307.5696202531 False False 80 138 158 200 99 170 304 285 156 4206 101 307 223 168 83 109 202 192 226 206 203 99 162 185 296 1380 281 203 179 176 1311 97 271 128 267 473 100 110 154 681 93 297 182 154 98 211 106 123 409 272 178 186 93 146 196 230 512 89 59 89 169 139 272 70 165 99 104 489 123 135 2738 173 87 283 342 102 478 153 85 5764 1848.5500000000 111 5764 5 5 1847.8100000000 1848.6600000000 0.8500000000 301 8690 1.0000000000 1 1 1848.5500000000 210.0000000000 5 60 210.0000000000 False False 325 89 175 303 158 5765 1851.1600000000 111 5765 69 67 1849.8700000000 1852.5300000000 2.6600000000 301 2576 36.0000000000 1 1 1851.1600000000 542.5074626865 67 100 542.5074626865 False False 595 122 81 69 264 54 235 153 297 105 669 108 212 80 1836 1129 109 281 122 906 410 597 95 248 67 2946 70 2683 486 158 75 3158 91 2137 2409 203 68 88 219 63 545 2208 1050 112 85 101 109 82 57 106 110 1725 96 164 112 135 117 193 352 768 285 223 1396 572 98 1720 129 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 5766 1856.4900000000 111 5766 34 31 1855.9900000000 1857.2500000000 1.2600000000 303 2480 0.0967741935 23 31 1856.5500000000 139.6313587042 31 100 103.0967741935 False False 62 83 157 139 90 126 96 80 112 103 83 129 69 85 149 144 77 95 163 120 100 56 84 60 134 83 58 89 111 106 153 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 5767 1860.4600000000 111 5767 55 54 1859.8700000000 1861.1000000000 1.2300000000 304 2385 0.4844720496 66 161 1860.5200000000 1752.9336325973 54 100 585.1111111111 False False 529 82 175 165 525 573 79 85 68 1812 909 56 260 117 847 416 505 121 250 2857 2418 374 151 55 2759 1892 2472 130 57 133 428 1877 1240 66 79 84 90 79 66 1411 95 68 98 317 579 59 589 75 1290 426 56 1517 70 65 5768 1866.4500000000 111 5768 19 18 1865.7700000000 1867.2500000000 1.4800000000 305 2324 7.5833333333 2 12 1866.3600000000 319.5005204277 18 100 1569.6111111111 False False 63 90 64 6458 69 59 5504 73 3210 76 67 54 93 70 56 4506 7668 73 5769 1874.3800000000 111 5769 10 9 1873.6800000000 1875.0300000000 1.3500000000 308 3173 0.7380952380 8 42 1874.0400000000 1180.2582655765 9 100 2865.7777777777 False False 6457 244 5089 3475 308 194 2151 7626 248 5770 1876.9400000000 111 5770 86 75 1876.0200000000 1877.6900000000 1.6700000000 308 3287 5.0000000000 1 1 1876.9400000000 532.2400000000 75 100 532.2400000000 False False 443 173 167 114 185 326 219 418 227 363 87 761 89 152 71 1401 1136 101 93 240 371 852 215 908 80 84 139 115 103 3313 192 59 2946 396 143 116 3423 2483 1930 67 393 149 791 1969 842 84 202 127 66 105 215 126 85 73 178 313 2084 50 291 130 128 148 279 402 877 162 332 207 68 1547 579 69 1788 206 152 5771 1881.8400000000 111 5771 80 72 1881.2500000000 1884.3400000000 3.0900000000 311 3064 0.4814814814 25 81 1881.8200000000 2398.4780440052 72 100 528.0416666666 False False 1424 79 75 131 392 211 486 344 79 1304 140 69 83 80 2971 2247 92 87 479 346 885 329 417 219 95 175 206 135 1128 344 85 527 67 129 65 151 544 372 92 283 63 465 2657 2830 126 222 91 99 84 58 78 94 242 2698 114 125 94 229 78 104 217 342 1803 501 277 141 2071 1227 291 86 2964 181 5772 1893.5600000000 111 5772 32 27 1893.0800000000 1894.2700000000 1.1900000000 313 3296 0.5652173913 16 23 1893.5800000000 181.9303157174 27 83 147.8148148148 False False 323 108 139 122 157 120 87 100 171 59 162 99 121 93 631 144 512 59 64 69 67 118 114 102 75 109 66 5773 1900.0000000000 111 5773 94 94 1899.7800000000 1900.1600000000 0.3800000000 314 5485 0.9500000000 11 40 1900.0000000000 1820.5320082011 94 100 5862.7446808510 False False 6001 5525 3772 4557 3826 7996 8390 8230 8609 7778 5393 8575 5235 8528 4715 7158 8008 5720 9759 8959 6526 3994 7023 6506 8040 3960 6385 7775 4171 3561 6270 4877 4354 5756 2958 5287 5426 4861 6004 3881 8142 7439 4703 4818 6405 7742 4907 3490 5319 5605 4640 2533 4854 7282 8250 8932 6249 5170 4635 2842 4410 6625 5771 6112 4117 5796 5723 2586 4801 7173 10036 5580 3669 5221 4493 4926 5088 6324 3186 4948 6989 6177 7029 9864 7437 4271 6201 6295 4420 4394 3523 9435 5545 4627 5774 1905.5200000000 111 5774 10 10 1905.2900000000 1906.3200000000 1.0300000000 315 8692 1.0000000000 1 1 1905.5200000000 77.2000000000 10 50 77.2000000000 False False 116 58 60 70 92 71 89 63 80 73 5775 1916.9500000000 111 5775 19 16 1914.7200000000 1918.0800000000 3.3600000000 316 2697 0.2857142857 14 14 1917.5500000000 100.0000000000 16 100 129.2500000000 False False 73 413 149 55 64 53 54 263 152 88 69 82 125 56 111 261 5776 1927.7000000000 111 5776 9 8 1926.7400000000 1928.0900000000 1.3500000000 322 2784 2.7500000000 4 4 1927.8000000000 100.0000000000 8 50 95.0000000000 False False 91 61 63 54 54 65 183 189 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 5777 1932.7300000000 111 5777 78 78 1932.1200000000 1933.5700000000 1.4500000000 323 2972 0.4285714285 12 14 1932.7400000000 126.6213094102 78 100 289.9358974358 False False 468 215 242 117 182 868 279 355 322 172 291 310 364 328 356 215 264 405 351 116 256 260 358 334 233 144 299 73 329 78 667 427 277 420 284 636 376 332 90 487 136 77 111 347 211 69 436 429 617 337 529 202 151 272 341 250 96 99 449 180 283 417 383 251 177 288 118 114 186 159 196 66 490 451 221 510 239 147 5778 1940.2100000000 111 5778 89 88 1939.5500000000 1941.4700000000 1.9200000000 326 2940 28.0000000000 1 2 1940.2000000000 184.4254410334 88 100 2653.9318181818 False False 864 779 777 4595 2036 1777 2627 4091 1270 454 4881 5102 2366 1347 2631 362 932 5696 5903 1630 1442 1269 4455 3751 6597 485 7578 928 1183 769 168 780 8282 168 1578 6654 586 3933 682 12449 674 5968 664 7216 8343 5026 1425 5032 2679 3537 8058 4675 5088 746 3424 196 3078 1294 6225 350 340 470 753 1451 3216 1423 2539 899 750 2137 777 905 108 1835 167 1068 2438 539 1925 946 1181 3976 1019 4391 860 5980 3711 187 5779 1946.5800000000 111 5779 12 12 1946.4200000000 1947.2800000000 0.8600000000 327 3004 0.2692307692 21 26 1946.5800000000 212.1003140203 12 83 126.8333333333 False False 125 143 241 150 82 171 116 177 93 62 68 94 5780 1954.1900000000 111 5780 5 5 1953.9700000000 1954.3000000000 0.3300000000 330 3688 0.7500000000 30 32 1954.0400000000 131.8666496336 5 83 142.2000000000 False False 72 224 108 204 103 5781 1959.8200000000 111 5781 78 72 1958.8600000000 1960.5600000000 1.7000000000 332 5921 0.5000000000 3 6 1959.8000000000 451.1458586251 72 100 142.5138888888 False False 98 86 219 88 266 77 145 296 387 64 87 107 158 189 88 413 60 173 56 164 103 140 135 81 84 159 89 132 63 210 68 214 56 67 138 78 112 544 328 159 85 87 166 86 75 337 128 85 103 158 80 139 121 68 125 95 65 165 169 74 205 126 134 99 147 105 139 393 63 80 113 65 5782 1964.5000000000 111 5782 10 10 1963.9300000000 1965.4400000000 1.5100000000 334 3706 1.0000000000 2 2 1964.5000000000 100.0000000000 10 50 71.0000000000 False False 76 69 105 99 65 60 55 64 61 56 5783 1978.6200000000 111 5783 27 23 1977.7600000000 1979.2200000000 1.4600000000 336 3718 0.1333333333 21 30 1978.5000000000 134.0743435150 23 100 77.0434782608 False False 70 76 70 58 90 73 60 82 53 102 63 73 149 74 92 61 83 86 78 64 67 71 77 5784 1984.1200000000 111 5784 5 5 1983.9300000000 1984.1600000000 0.2300000000 338 3740 0.9551282051 94 156 1984.1200000000 583.2574348593 5 100 835.4000000000 False False 1152 784 478 532 1231 5785 1987.4100000000 111 5785 45 39 1986.7600000000 1987.9200000000 1.1600000000 338 3745 0.2000000000 7 25 1987.3800000000 286.0210464288 39 100 145.6923076923 False False 87 85 122 180 169 120 119 75 121 309 150 148 174 180 72 119 106 142 231 115 158 244 117 111 83 109 191 235 304 95 101 108 86 87 141 160 155 251 122 5786 1997.4000000000 111 5786 84 80 1996.6100000000 1998.6600000000 2.0500000000 341 3904 69.0000000000 1 1 1997.4000000000 237.0000000000 80 100 237.0000000000 False False 80 135 253 488 261 246 119 343 363 228 255 892 281 97 193 189 681 235 169 416 148 315 354 245 141 334 319 92 100 106 237 263 208 211 122 133 518 81 216 62 109 401 177 89 309 256 442 431 190 179 72 154 335 439 613 92 59 273 263 227 75 288 122 119 164 105 239 148 179 123 248 386 111 250 234 100 76 110 384 260 5787 2002.8500000000 111 5787 5 5 2002.6600000000 2003.2700000000 0.6100000000 344 3926 2.0000000000 1 1 2002.8500000000 136.8000000000 5 83 136.8000000000 False False 110 205 125 172 72 5788 2046.0200000000 111 5788 97 93 2044.9500000000 2047.6100000000 2.6600000000 359 3433 4.0000000000 1 1 2046.0200000000 198.3978494623 93 100 198.3978494623 False False 286 208 82 160 142 380 220 271 291 506 182 305 104 273 220 221 265 179 281 306 135 165 268 157 206 137 300 150 192 87 280 148 98 155 77 252 185 181 204 103 365 329 128 159 234 295 115 112 189 171 94 86 123 272 151 355 232 104 203 50 196 139 196 206 130 207 196 64 57 207 271 291 169 218 123 134 229 242 192 271 136 194 454 315 143 247 155 122 185 106 320 123 84 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5789 2079.0900000000 111 5789 88 88 2078.4400000000 2080.4400000000 2.0000000000 374 3443 0.7272727272 29 99 2079.0900000000 1122.5332372956 88 100 5561.3181818181 False False 3084 2410 8811 3698 13067 17589 3805 6103 17098 12701 4473 5279 3105 2672 15640 1262 3281 5462 6656 4292 4094 1871 5800 4176 5572 11685 6420 2473 1344 6718 12001 3965 6912 504 3676 6550 2011 4677 1866 10719 2606 4548 1132 6215 8276 3512 2101 4500 17504 2730 7021 5288 6906 2822 3792 772 2938 3639 4520 1003 8398 2210 2561 1569 17218 4581 16216 13316 2067 3719 3121 1533 381 3761 4292 2991 5133 14578 5961 1339 2858 4841 2007 3307 1017 7222 17153 699 5790 2091.7200000000 111 5790 22 18 2090.9200000000 2092.6200000000 1.7000000000 378 3638 12.0000000000 1 1 2091.7200000000 186.8888888888 18 100 186.8888888888 False False 65 802 71 51 406 85 300 83 68 122 79 61 93 67 70 761 76 104 5791 2136.3200000000 111 5791 56 55 2135.8500000000 2136.9100000000 1.0600000000 394 4418 0.7804878048 33 41 2136.3300000000 633.9299855945 55 100 220.2909090909 False False 99 217 311 73 171 99 167 381 166 180 249 348 273 142 246 149 138 412 278 178 72 391 303 323 117 227 618 286 336 404 262 149 68 135 270 254 232 301 271 110 245 258 333 257 134 63 210 98 104 225 218 71 121 284 89 5792 2142.3200000000 111 5792 72 72 2141.4800000000 2144.5800000000 3.1000000000 395 4300 0.9328859060 35 149 2142.3100000000 6795.5338855775 72 100 6054.1666666666 False False 1367 8690 1567 13995 1197 3107 6844 4712 2406 17214 2357 1197 2462 11365 15407 4614 2024 11765 692 3836 4524 17851 4254 8376 1348 2221 17300 14045 14060 936 2240 8885 20290 11355 14696 448 16054 4752 2659 760 6469 1991 11169 4157 3984 5083 11711 4673 11092 11592 14393 1465 1012 10807 3012 2108 2169 3321 9323 1399 306 748 3062 1808 614 9280 3060 908 2202 389 4965 3756 5793 2151.3600000000 111 5793 5 5 2151.2200000000 2151.8400000000 0.6200000000 399 8694 1.0000000000 1 1 2151.3600000000 92.2000000000 5 100 92.2000000000 False False 96 116 61 59 129 5794 2159.1800000000 111 5794 15 13 2158.1400000000 2159.5600000000 1.4200000000 400 4271 0.1739130434 26 46 2159.0800000000 179.8105135329 13 100 112.0000000000 False False 58 60 88 175 99 73 112 207 76 103 135 65 205 5795 2181.0600000000 111 5795 10 9 2180.3600000000 2181.2000000000 0.8400000000 402 8693 1.0000000000 1 1 2181.0600000000 72.2222222222 9 67 72.2222222222 False False 55 58 103 66 62 91 80 69 66 5796 2192.5700000000 111 5796 7 5 2191.8500000000 2193.4000000000 1.5500000000 409 6323 2.0000000000 1 1 2192.5700000000 247.0000000000 5 100 247.0000000000 False False 88 283 634 78 152 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 5797 2200.0000000000 111 5797 94 94 2199.7600000000 2200.2900000000 0.5300000000 411 5530 1.0000000000 10 47 2200.0000000000 2383.1330815411 94 100 6218.5638297872 False False 6214 6782 3625 4943 3219 9791 8005 8606 10292 7784 4929 11470 4493 9293 5378 7264 9695 6810 10168 9526 7905 4479 7686 6922 7637 4588 6166 8102 4554 2957 8367 4462 4315 6519 2500 6000 5289 4760 6000 4497 10359 9642 4828 5437 6331 9023 4569 3346 5930 6384 4434 2218 5382 7312 7762 9906 7246 5460 4489 2251 4694 7439 6143 5918 4636 7136 6516 2198 4210 8266 10343 6616 3303 6153 5009 4877 5620 7118 2512 5531 5659 6180 6484 10188 8308 4083 6817 5738 4357 4308 3462 10715 5849 3858 5798 2224.8500000000 111 5798 17 15 2223.8000000000 2225.6800000000 1.8800000000 420 4485 0.2777777777 17 18 2224.8900000000 100.0000000000 15 83 79.3333333333 False False 71 58 110 58 78 73 60 103 84 80 91 77 58 73 116 5799 2244.3800000000 111 5799 95 94 2242.0500000000 2247.0500000000 5.0000000000 427 4051 3.0000000000 1 1 2244.3800000000 338.2553191489 94 100 338.2553191489 False False 352 330 225 457 196 617 346 439 556 672 276 481 211 420 369 428 496 465 435 549 425 306 358 265 340 340 385 246 305 160 496 180 206 380 110 448 353 269 337 254 511 538 294 311 384 513 207 208 272 323 249 62 414 394 256 494 408 211 385 89 460 387 578 330 257 343 338 64 176 381 466 416 215 345 276 259 357 355 109 334 439 236 222 343 585 292 335 309 195 239 125 485 277 262 5800 2265.6200000000 111 5800 6 6 2265.0300000000 2266.0100000000 0.9800000000 432 3928 0.2500000000 24 24 2265.4400000000 100.0000000000 6 67 69.0000000000 False False 56 77 70 69 67 75 5801 2286.2300000000 111 5801 62 62 2284.7600000000 2288.8100000000 4.0500000000 438 4067 0.9178082191 29 146 2286.2100000000 2144.8024494449 62 100 9759.5000000000 False False 10278 6346 9244 9040 14734 12912 16247 7664 6883 11651 17110 14376 7714 4084 11038 8787 18698 17618 5044 1854 16486 9893 12744 6371 7353 6487 19667 8826 13481 2478 15792 18698 15628 4389 6370 8130 18799 18223 18254 9044 3207 7778 7447 10720 1501 7939 77 14611 7217 4532 2334 4341 3859 12651 66 4794 6211 18464 6278 12915 2070 17642 5802 2291.1700000000 111 5802 60 60 2290.5900000000 2293.3500000000 2.7600000000 438 4062 0.8023255813 26 86 2291.2600000000 5221.5006455733 60 100 1630.7333333333 False False 1546 609 845 892 1796 1244 3304 737 611 1018 6973 2496 734 380 1066 826 2516 3316 434 175 1877 918 1518 1063 700 643 4139 870 1539 247 1781 3847 2029 407 554 733 3237 5927 7610 860 329 730 767 951 123 751 2754 698 428 157 388 307 2019 459 562 4125 956 1456 231 7636 5803 2301.7900000000 111 5803 35 33 2301.2300000000 2302.6800000000 1.4500000000 440 4647 0.3392857142 30 112 2301.7300000000 1187.4480179409 33 100 307.6666666666 False False 327 80 79 97 97 567 83 1083 477 68 61 121 162 106 59 93 231 74 198 91 106 184 120 130 906 1263 75 472 436 792 219 93 1203 5804 2304.0900000000 111 5804 5 5 2303.9700000000 2304.2800000000 0.3100000000 441 4714 0.4285714285 5 7 2304.0900000000 123.5093632963 5 100 137.8000000000 False False 148 125 101 108 207 5805 2352.6200000000 111 5805 15 13 2351.1600000000 2353.7600000000 2.6000000000 462 8695 1.0000000000 1 1 2352.6200000000 78.0000000000 13 100 78.0000000000 False False 119 81 92 58 63 60 67 92 79 58 95 75 75 5806 2359.5600000000 111 5806 86 73 2358.5400000000 2360.5400000000 2.0000000000 463 4801 17.0000000000 1 1 2359.5600000000 131.7945205479 73 100 131.7945205479 False False 170 62 184 145 89 193 126 79 155 258 69 108 157 191 218 223 192 190 279 133 132 115 114 72 75 127 61 219 79 117 144 206 84 81 135 187 74 131 64 94 149 214 352 123 92 82 137 135 148 109 69 77 94 122 71 170 70 99 70 130 76 73 136 116 80 154 73 70 191 91 313 91 112 5807 2369.3500000000 111 5807 5 5 2369.1400000000 2369.8000000000 0.6600000000 466 4738 0.7195121951 39 82 2369.3500000000 314.6844532231 5 100 497.0000000000 False False 676 418 354 171 866 5808 2413.4600000000 111 5808 63 49 2411.6200000000 2416.8200000000 5.2000000000 481 8699 1.0000000000 1 1 2413.4600000000 139.6938775510 49 83 139.6938775510 False False 98 51 108 93 63 142 64 127 68 67 84 98 206 75 135 197 294 95 148 215 109 147 116 366 187 82 264 141 88 83 167 66 373 251 65 59 72 395 89 78 198 70 101 64 62 173 212 92 247 5809 2446.0000000000 111 5809 10 5 2444.8200000000 2447.1900000000 2.3700000000 491 8698 1.0000000000 1 1 2446.0000000000 115.8000000000 5 100 115.8000000000 False False 125 101 112 66 175 5810 2458.8000000000 111 5810 5 5 2458.2400000000 2459.2000000000 0.9600000000 492 8697 1.0000000000 1 1 2458.8000000000 883.4000000000 5 80 883.4000000000 False False 51 1001 973 760 1632 5811 2604.4000000000 111 5811 24 20 2603.6300000000 2605.5900000000 1.9600000000 530 8696 1.0000000000 1 1 2604.4000000000 71.2000000000 20 40 71.2000000000 False False 57 50 89 71 79 63 65 55 79 65 69 93 81 52 76 74 74 69 72 91 5812 2621.4800000000 111 5812 100 88 2619.1600000000 2625.0200000000 5.8600000000 531 5110 79.0000000000 1 1 2621.4800000000 9561.5568181818 88 100 9561.5568181818 False False 9364 7985 4797 10029 9213 13460 13759 13653 11880 1690 14129 9206 12403 10042 13028 5746 6470 12993 14698 13206 10213 5166 15100 13658 14394 1089 13424 5726 9477 7558 830 4188 15442 2339 10121 15502 5929 13573 5413 10812 9769 15486 3222 14253 11929 14379 5911 12819 11349 11118 12981 14741 15228 8966 11314 3466 13770 8993 10648 4144 4000 4354 6988 13692 14978 13586 13593 10256 5448 7431 5843 4429 1483 7266 1087 10687 15127 2427 11366 10302 8462 13911 5448 13547 2725 14078 13520 3192 5813 2668.3500000000 111 5813 11 11 2667.8900000000 2668.8200000000 0.9300000000 546 4936 0.4166666666 40 60 2668.1800000000 201.4302839408 11 100 142.1818181818 False False 175 119 75 122 64 82 150 215 262 245 55 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 5814 2716.6500000000 111 5814 5 5 2716.1600000000 2716.9600000000 0.8000000000 561 4902 0.8550724637 74 138 2716.5000000000 466.1384183716 5 100 462.2000000000 False False 434 302 385 233 957 5815 2722.0400000000 111 5815 27 24 2721.0700000000 2722.5000000000 1.4300000000 562 4828 0.5172413793 7 87 2722.0400000000 834.7104781503 24 100 276.2083333333 False False 84 62 1070 52 101 82 118 674 106 564 100 106 207 82 134 87 56 70 111 53 59 717 1878 56 5816 2733.6500000000 111 5816 7 7 2733.2400000000 2733.9400000000 0.7000000000 565 4827 12.0000000000 1 1 2733.6500000000 111.5714285714 7 83 111.5714285714 False False 81 124 135 157 84 86 114 5817 2789.4400000000 111 5817 52 46 2786.9500000000 2790.9700000000 4.0200000000 576 5253 0.2500000000 5 12 2789.2800000000 197.9881762744 46 80 119.4130434782 False False 142 170 135 88 84 228 203 106 111 120 96 91 112 121 169 93 57 89 158 94 68 181 166 99 74 211 56 153 166 63 110 195 110 57 80 129 82 86 65 74 52 196 176 107 98 172 5818 2800.0000000000 111 5818 94 94 2799.7100000000 2800.3400000000 0.6300000000 578 5699 0.9534883720 8 43 2800.0000000000 1457.8501934885 94 100 3560.1595744680 False False 4147 3017 1818 2691 1050 6027 5689 5080 4987 5499 1781 7088 2479 5356 3289 4557 4611 3412 5470 6033 4960 2858 4977 4245 3325 3599 2887 4942 1668 1482 5597 2472 2202 2743 1583 3587 2356 1965 3119 2389 6681 5724 3001 3301 3640 6079 2883 2206 3164 2954 2405 1435 3335 5025 4176 6481 3815 2601 3220 1889 3015 4292 2895 3910 1614 4068 3231 1731 3251 4286 5542 3790 2113 3430 2583 2732 3417 3236 1401 2436 2809 3807 3837 5983 5941 3125 3626 2949 2164 2065 1863 6453 3686 2322 5819 2807.2600000000 111 5819 5 5 2807.1100000000 2807.5400000000 0.4300000000 579 5302 3.0000000000 1 1 2807.2600000000 149.4000000000 5 100 149.4000000000 False False 154 72 93 104 324 5820 2832.9100000000 111 5820 5 5 2832.5500000000 2833.5300000000 0.9800000000 585 5158 0.8395061728 82 162 2833.0900000000 685.6921599015 5 100 1054.0000000000 False False 1057 579 764 530 2340 5821 2866.3000000000 111 5821 5 5 2866.0100000000 2866.7000000000 0.6900000000 593 5224 38.0000000000 1 1 2866.3000000000 197.8000000000 5 100 197.8000000000 False False 218 87 136 110 438 5822 3085.1300000000 111 5822 9 9 3084.5000000000 3085.6200000000 1.1200000000 638 8700 1.0000000000 1 1 3085.1300000000 66.1111111111 9 33 66.1111111111 False False 59 56 82 71 63 68 80 56 60 5823 3200.0000000000 111 5823 94 94 3199.2000000000 3200.4500000000 1.2500000000 663 5641 0.7878787878 7 33 3200.0000000000 888.0716630926 94 100 1994.9042553191 False False 3228 1015 887 987 283 5278 2819 1872 2025 4180 401 4959 1661 1980 2582 2406 1854 1648 1915 4144 3138 2150 3858 3026 1024 3164 694 3257 338 469 4390 1383 1503 796 974 2684 678 595 1213 1584 5266 4419 1370 1854 1548 4960 1779 1042 1328 1076 1268 1145 2279 3409 2707 5101 1541 1170 2240 1502 2035 3371 717 1763 398 1706 1599 1094 1991 1293 2530 2249 900 1675 1445 1441 1631 1045 571 875 676 2467 1325 3442 4432 2102 1428 1093 726 507 846 4752 2505 845 5824 3345.7100000000 111 5824 29 26 3344.1000000000 3347.2400000000 3.1400000000 697 5146 14.0000000000 1 1 3345.7100000000 171.8076923076 26 100 171.8076923076 False False 68 75 68 476 157 126 98 247 111 103 69 234 97 217 119 218 237 96 96 143 87 184 805 80 79 177 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 5825 3600.0000000000 111 5825 95 94 3599.2300000000 3600.9700000000 1.7400000000 769 5661 0.8461538461 6 26 3600.0000000000 2012.8949896801 94 100 1555.1276595744 False False 3104 470 568 498 143 6866 1670 926 1024 6272 171 3082 1426 912 2510 1411 987 769 755 2534 2578 1864 3281 3073 562 4087 344 2448 215 219 3223 1131 1231 397 737 2151 352 292 667 1352 5529 3694 837 1066 792 6886 1758 624 668 478 705 1117 1680 2365 1924 6156 893 669 1370 1359 1542 4284 384 913 207 772 812 922 1403 603 1314 1163 524 961 851 920 712 577 326 352 307 2280 675 2732 3929 1469 795 569 375 235 515 3171 2226 490 5826 984.0100000000 112 5826 17 14 983.1400000000 985.8700000000 2.7300000000 1 8669 1.0000000000 1 1 984.0100000000 128.4285714285 14 67 128.4285714285 False False 215 95 134 61 72 129 76 100 78 89 61 186 397 105 5827 1000.0000000000 112 5827 94 94 999.8100000000 1000.1300000000 0.3200000000 6 6141 0.6666666666 5 6 1000.0000000000 285.2380299292 94 100 1962.2127659574 False False 1696 1957 1737 1672 1847 2672 3199 2731 2914 2167 1689 1984 1674 2987 1740 2913 3048 1852 2840 2005 1634 1564 1919 2280 1915 2203 1342 2205 1854 1860 1805 1505 1801 1952 1423 1429 2023 1444 2326 1639 1846 2402 1123 1402 1859 2485 1569 1954 2268 1933 1434 1543 1596 1904 1516 2241 2283 1371 1575 1620 1639 2491 1909 2296 1545 2557 2377 2038 1672 2586 3265 1253 1894 2040 1307 1675 1485 2234 1752 1902 1860 2083 2259 3053 2441 1503 2300 1610 1454 1487 1396 2183 1777 1754 5828 1031.8900000000 112 5828 7 6 1031.0700000000 1032.1800000000 1.1100000000 15 8670 1.0000000000 1 1 1031.8900000000 58.8333333333 6 33 58.8333333333 False False 66 57 58 58 52 62 5829 1043.1600000000 112 5829 78 60 1040.6800000000 1046.3000000000 5.6200000000 20 8671 1.0000000000 1 1 1043.1600000000 201.8833333333 60 100 201.8833333333 False False 57 78 59 94 122 91 109 2913 93 135 135 59 103 166 63 105 88 91 70 91 1505 54 53 87 1343 82 73 75 89 122 57 98 83 58 66 102 66 88 63 63 72 60 70 88 105 138 150 69 65 75 855 70 114 712 105 66 89 69 114 78 5830 1054.3200000000 112 5830 8 5 1053.4800000000 1055.1400000000 1.6600000000 20 8521 2.0000000000 1 1 1054.3200000000 85.4000000000 5 60 85.4000000000 False False 102 73 79 111 62 5831 1060.6200000000 112 5831 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 7 46 1060.6400000000 10911.6196500487 5 100 38291.2000000000 False False 35653 35855 39015 27687 53246 5832 1091.5900000000 112 5832 8 8 1090.8400000000 1092.8800000000 2.0400000000 27 54 0.4000000000 11 15 1091.5900000000 166.0297342081 8 100 163.2500000000 False False 300 145 204 56 52 63 159 327 5833 1119.2800000000 112 5833 34 32 1117.9300000000 1120.5600000000 2.6300000000 34 6810 1.0000000000 1 2 1121.2400000000 100.0000000000 32 100 122.3437500000 False False 165 57 103 217 137 312 83 142 140 120 142 58 138 122 138 150 134 55 134 111 109 87 57 168 122 75 70 95 168 145 79 82 5834 1140.7500000000 112 5834 5 5 1140.2600000000 1141.2900000000 1.0300000000 38 106 1.0000000000 43 43 1140.7500000000 100.0000000000 5 100 412.4000000000 False False 487 334 412 115 714 5835 1161.9600000000 112 5835 46 38 1161.2600000000 1163.3100000000 2.0500000000 42 8672 1.0000000000 1 1 1161.9600000000 74.1578947368 38 83 74.1578947368 False False 65 75 70 70 167 106 70 89 81 78 64 56 105 70 134 53 68 59 66 81 60 53 58 60 79 54 101 53 60 63 73 63 63 91 69 63 74 54 5836 1177.8100000000 112 5836 23 22 1176.8800000000 1179.0800000000 2.2000000000 49 116 3.0000000000 7 7 1178.0900000000 100.0000000000 22 100 219.1818181818 False False 308 173 238 273 102 59 179 214 231 207 314 328 300 283 203 272 219 138 85 220 351 125 5837 1182.4700000000 112 5837 102 89 1181.9000000000 1183.1200000000 1.2200000000 50 8673 1.0000000000 1 1 1182.4700000000 90.1573033707 89 100 90.1573033707 False False 85 84 91 76 141 109 91 107 106 182 97 77 100 62 83 89 99 86 104 119 69 83 111 93 99 78 108 86 69 90 76 62 105 77 77 59 75 63 87 134 89 67 101 92 106 91 77 93 70 75 121 84 110 93 78 81 58 75 76 108 85 71 67 85 77 84 94 88 97 91 74 74 77 98 129 82 96 81 86 115 102 112 101 84 80 93 110 82 75 5838 1192.8000000000 112 5838 108 80 1191.6300000000 1194.7100000000 3.0800000000 52 6273 0.5000000000 6 6 1192.6700000000 100.0000000000 80 100 182.5375000000 False False 182 372 99 113 71 79 81 308 132 129 205 67 111 127 72 125 86 241 226 238 88 118 59 170 140 242 254 68 231 105 207 390 173 68 73 317 242 359 166 229 446 73 99 288 141 372 277 114 86 375 221 208 284 82 334 71 138 58 332 82 243 268 288 187 273 210 66 272 184 125 164 156 238 180 91 95 62 92 279 286 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 5839 1200.0000000000 112 5839 94 94 1199.7200000000 1200.4400000000 0.7200000000 53 6037 0.8750000000 5 8 1200.0000000000 203.5945325019 94 100 5781.7127659574 False False 4502 6549 4690 4977 4336 7395 7762 7518 8947 5585 6201 7438 4288 9897 4022 8362 9812 5943 7626 7198 6359 4299 5756 7074 7814 5384 4402 6834 4343 4099 5586 4793 5209 5518 4208 4489 6099 4451 7205 4415 6313 7095 4999 4618 4901 6958 4898 4945 5486 5106 4553 4462 5233 6197 6421 6762 7043 4321 4223 4485 4151 7419 6546 6192 4099 6318 6501 4197 4633 6978 9983 4472 5829 5241 4312 4657 5054 6668 4522 5209 5867 5235 7474 8360 6810 3889 7181 5278 4355 5072 4450 6231 5180 4714 5840 1253.7100000000 112 5840 43 33 1252.6500000000 1255.0200000000 2.3700000000 71 195 1.0000000000 1 2 1253.6800000000 106.2227167096 33 100 104.1818181818 False False 64 61 56 118 161 110 116 62 85 106 76 186 60 102 136 121 84 167 148 81 91 141 111 119 62 102 98 62 58 69 210 117 98 5841 1259.3200000000 112 5841 99 86 1258.6300000000 1259.9300000000 1.3000000000 72 5978 0.7500000000 3 4 1259.3400000000 108.6287593034 86 100 101.5116279069 False False 100 92 57 90 67 116 97 111 113 336 83 115 116 58 119 104 79 112 90 93 59 116 91 101 175 98 72 104 282 96 101 59 86 84 62 83 91 124 94 81 93 63 66 90 81 72 70 75 185 112 75 100 82 101 62 89 68 110 72 90 120 80 98 122 67 54 97 91 69 96 147 86 117 193 124 81 370 125 53 102 95 75 74 83 73 75 5842 1263.5100000000 112 5842 15 14 1262.7300000000 1264.0600000000 1.3300000000 73 5352 0.2800000000 19 25 1263.2800000000 107.7213919028 14 100 84.8571428571 False False 71 83 57 92 111 103 71 118 113 55 83 74 71 86 5843 1271.8200000000 112 5843 26 21 1271.2900000000 1273.5300000000 2.2400000000 76 263 3.0000000000 1 1 1271.8200000000 106.5714285714 21 100 106.5714285714 False False 59 167 90 52 72 75 164 76 69 57 79 74 61 193 297 88 178 54 56 104 173 5844 1274.9700000000 112 5844 5 5 1274.9100000000 1275.0900000000 0.1800000000 77 228 2.0000000000 1 1 1274.9700000000 400.4000000000 5 100 400.4000000000 False False 453 386 249 430 484 5845 1290.5900000000 112 5845 26 25 1290.0400000000 1291.2100000000 1.1700000000 83 237 0.5000000000 3 4 1290.6600000000 125.7878251919 25 100 106.9200000000 False False 79 74 73 53 70 148 79 53 66 181 123 128 82 57 219 104 125 123 122 88 128 118 119 101 160 5846 1296.2600000000 112 5846 29 28 1295.9000000000 1297.6400000000 1.7400000000 85 311 0.3928571428 15 28 1296.2800000000 268.5161998594 28 100 280.3571428571 False False 498 66 214 535 86 438 175 99 386 399 435 301 580 275 423 334 211 441 341 160 149 383 347 83 160 197 68 66 5847 1301.7000000000 112 5847 5 5 1301.4000000000 1301.9400000000 0.5400000000 89 347 0.5000000000 3 6 1301.7000000000 100.0000000000 5 100 367.8000000000 False False 470 360 261 351 397 5848 1323.7300000000 112 5848 21 18 1323.2900000000 1324.2100000000 0.9200000000 97 8674 1.0000000000 1 1 1323.7300000000 72.6666666666 18 50 72.6666666666 False False 78 87 84 66 64 76 53 82 64 78 88 82 59 83 58 72 81 53 5849 1335.5900000000 112 5849 5 5 1335.4900000000 1335.6200000000 0.1300000000 103 404 0.8923076923 40 65 1335.6200000000 330.8250059984 5 100 928.0000000000 False False 1292 899 844 561 1044 5850 1346.2000000000 112 5850 12 11 1345.7200000000 1346.4200000000 0.7000000000 110 8677 0.6666666666 3 3 1346.2000000000 117.1797393159 11 83 75.6363636363 False False 90 65 81 89 75 57 56 92 121 56 50 5851 1347.4000000000 112 5851 5 5 1347.1900000000 1347.4200000000 0.2300000000 110 8675 1.0000000000 2 3 1347.4600000000 100.0000000000 5 100 700.6000000000 False False 695 631 675 531 971 5852 1349.6900000000 112 5852 39 37 1349.1300000000 1350.3900000000 1.2600000000 111 6065 2.0000000000 1 1 1349.6900000000 80.4324324324 37 67 80.4324324324 False False 68 65 89 107 62 105 87 76 76 59 96 71 78 93 83 84 79 56 122 65 79 98 107 66 63 96 91 60 60 65 135 55 61 70 54 97 98 5853 1373.2900000000 112 5853 17 16 1372.6900000000 1373.8200000000 1.1300000000 118 8678 1.0000000000 2 2 1373.2600000000 100.0000000000 16 50 66.0000000000 False False 71 72 51 63 53 78 63 64 87 56 78 54 62 80 66 58 5854 1393.4600000000 112 5854 26 20 1392.6700000000 1394.1900000000 1.5200000000 126 8679 1.0000000000 1 1 1393.4600000000 75.8000000000 20 50 75.8000000000 False False 114 60 61 71 81 79 81 58 150 53 106 88 79 55 56 51 65 56 79 73 5855 1395.3900000000 112 5855 7 7 1394.9900000000 1395.6900000000 0.7000000000 127 474 2.0000000000 1 1 1395.3900000000 187.1428571428 7 100 187.1428571428 False False 309 169 189 61 55 183 344 5856 1418.8300000000 112 5856 101 93 1418.1100000000 1419.3800000000 1.2700000000 135 8680 1.0000000000 1 1 1418.8300000000 121.4086021505 93 100 121.4086021505 False False 116 90 97 137 95 116 141 133 105 128 198 245 145 140 143 63 134 125 182 141 109 99 97 152 142 137 120 183 64 117 113 115 75 114 70 78 142 78 96 73 163 129 98 112 102 205 118 131 83 112 153 113 129 138 186 178 117 124 102 133 139 95 159 81 105 120 118 163 141 125 159 236 97 87 85 104 87 72 69 121 73 137 122 92 97 62 127 95 146 106 171 146 80 5857 1428.5700000000 112 5857 73 64 1428.0000000000 1429.2700000000 1.2700000000 138 8681 1.0000000000 1 1 1428.5700000000 77.1875000000 64 100 77.1875000000 False False 59 82 70 89 80 76 112 69 110 75 59 66 77 98 70 59 61 66 81 83 64 85 61 76 69 66 73 107 87 61 70 103 93 79 89 67 82 160 90 103 69 74 76 72 68 66 66 66 81 58 81 67 72 70 79 62 74 83 65 75 81 70 66 72 5858 1455.5800000000 112 5858 95 93 1455.1600000000 1456.0800000000 0.9200000000 149 6243 0.8181818181 6 11 1455.5800000000 110.7680082049 93 100 213.1290322580 False False 205 135 176 310 230 188 283 239 201 270 289 438 252 156 216 158 183 307 303 202 175 172 199 231 304 216 354 169 232 144 86 161 240 120 120 282 138 216 93 345 206 246 171 274 453 266 229 144 204 237 195 294 315 283 366 176 220 135 233 299 81 306 148 160 111 145 203 262 264 180 259 222 172 107 118 148 100 114 100 223 120 255 225 167 249 130 266 139 267 204 283 267 142 5859 1462.8800000000 112 5859 51 50 1462.1700000000 1464.2900000000 2.1200000000 150 553 3.5384615384 7 13 1462.9100000000 767.0754001232 50 100 345.7800000000 False False 112 1252 419 391 1596 90 1555 125 254 51 700 291 325 195 56 76 128 712 123 163 347 365 263 311 108 596 126 277 323 124 84 73 307 212 153 146 283 188 326 608 133 475 484 1006 108 96 103 123 74 853 5860 1477.5000000000 112 5860 60 59 1476.8700000000 1478.3400000000 1.4700000000 156 743 0.2962962962 4 27 1477.5600000000 345.3926198403 59 100 148.3220338983 False False 259 141 136 75 303 120 208 57 72 350 125 104 327 154 239 105 98 94 140 111 185 64 200 82 205 125 82 132 163 53 86 257 137 151 82 62 119 71 72 121 58 84 106 126 121 395 191 105 202 164 190 186 237 291 170 219 69 86 84 5861 1500.0000000000 112 5861 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 8 31 1500.0000000000 1943.5077406249 94 100 4704.5744680851 False False 4639 4982 3964 3772 3279 7335 5760 6358 8937 5127 4409 6371 3053 8274 3602 6410 7150 4561 6798 6935 6056 3825 4738 5206 5717 2813 4237 5879 3918 2815 5130 3483 3905 4600 2899 4448 4372 4218 5057 3519 6099 5877 3365 4385 4328 5380 3440 2585 5251 4385 3440 1882 3798 5236 5156 5120 5476 3851 3618 2054 3468 5978 4610 5376 3683 5668 5056 2036 3463 5757 8624 4296 2608 5312 3935 4377 4506 5892 2932 4524 4868 5237 5037 6998 6483 3064 5726 4223 4237 3526 3492 5559 4596 3806 5862 1513.8700000000 112 5862 5 5 1513.6800000000 1514.0000000000 0.3200000000 166 660 0.7551020408 15 49 1513.8300000000 533.9388681032 5 100 1469.6000000000 False False 2762 2529 692 494 871 5863 1522.4300000000 112 5863 93 88 1521.9400000000 1524.9100000000 2.9700000000 170 715 1.0000000000 3 3 1522.4300000000 100.0000000000 88 100 707.2500000000 False False 530 443 274 483 383 528 212 547 405 7222 748 546 438 529 334 303 364 498 605 815 597 454 494 512 918 3172 1089 649 181 259 2001 373 1106 229 710 847 555 416 514 1250 558 755 385 963 917 771 536 548 261 306 1222 547 717 491 528 298 368 551 404 295 315 259 681 163 315 666 387 430 479 491 338 493 238 464 2346 562 375 4164 720 123 568 639 511 867 290 787 311 302 5864 1528.6800000000 112 5864 87 84 1528.3000000000 1529.5800000000 1.2800000000 171 854 0.9411764705 24 34 1528.5800000000 339.5148457375 84 100 688.9642857142 False False 692 715 304 741 294 798 232 904 752 981 713 487 796 351 444 841 489 931 1179 1341 334 614 793 1141 1431 762 136 241 426 1168 262 999 945 506 664 745 2074 1025 571 403 1032 1848 965 476 532 304 671 1770 805 909 935 493 371 711 1500 772 317 213 305 993 210 487 1334 438 519 635 612 319 591 230 423 786 99 57 1032 97 1102 622 521 717 333 793 401 368 5865 1541.3400000000 112 5865 65 56 1538.9900000000 1544.4500000000 5.4600000000 176 8684 1.0000000000 1 1 1541.3400000000 206.3214285714 56 100 206.3214285714 False False 69 108 114 1874 224 102 93 65 148 100 102 64 77 149 140 762 296 731 67 183 86 150 60 77 87 257 101 85 172 266 255 64 105 281 163 151 61 78 71 62 107 224 66 57 92 91 112 87 730 66 1213 132 93 86 181 117 5866 1554.2900000000 112 5866 7 6 1553.7400000000 1554.8300000000 1.0900000000 184 8682 1.0000000000 1 1 1554.2900000000 65.5000000000 6 33 65.5000000000 False False 75 60 75 64 56 63 5867 1562.2700000000 112 5867 46 33 1560.7600000000 1564.4500000000 3.6900000000 187 8683 1.0000000000 1 1 1562.2700000000 88.1515151515 33 100 88.1515151515 False False 67 85 121 67 58 86 88 105 76 65 77 74 61 51 89 89 159 111 132 61 76 75 92 150 67 70 98 149 71 53 75 142 69 5868 1570.9000000000 112 5868 82 80 1570.1000000000 1571.9300000000 1.8300000000 191 1117 10.0000000000 1 1 1570.9000000000 1915.7625000000 80 100 1915.7625000000 False False 69 157 418 347 414 534 470 294 39893 335 153 450 333 277 173 186 391 76 110 216 263 491 373 19549 676 119 228 170 21300 91 326 71 337 745 95 470 208 236 154 397 295 319 381 134 318 442 226 688 461 247 345 432 432 103 729 106 121 81 229 191 309 98 398 226 73 93 61 91 16140 78 36126 110 321 287 95 205 127 201 283 64 5869 1580.7700000000 112 5869 5 5 1580.5700000000 1580.9800000000 0.4100000000 195 8685 1.0000000000 1 1 1580.7700000000 378.4000000000 5 100 378.4000000000 False False 656 415 207 223 391 5870 1583.4800000000 112 5870 26 22 1582.8700000000 1584.4600000000 1.5900000000 197 1037 7.0000000000 1 1 1583.4800000000 107.0909090909 22 100 107.0909090909 False False 108 93 96 67 141 146 116 80 169 90 116 174 106 65 184 85 116 92 95 58 84 75 5871 1601.4700000000 112 5871 30 30 1599.8200000000 1602.4100000000 2.5900000000 206 933 0.2500000000 16 24 1601.6000000000 337.2956058088 30 100 221.9000000000 False False 81 233 295 302 96 352 137 306 95 426 69 115 168 84 549 107 130 561 321 50 508 231 462 126 71 67 66 173 242 234 5872 1604.4700000000 112 5872 5 5 1604.2100000000 1604.8000000000 0.5900000000 207 8687 1.0000000000 1 1 1604.4700000000 1220.2000000000 5 100 1220.2000000000 False False 2105 1265 664 786 1281 5873 1609.1900000000 112 5873 5 5 1608.9400000000 1609.7400000000 0.8000000000 209 8686 1.0000000000 1 1 1609.1900000000 244.6000000000 5 100 244.6000000000 False False 413 283 114 157 256 5874 1613.5300000000 112 5874 75 70 1612.5100000000 1614.2300000000 1.7200000000 210 6230 0.7500000000 1 4 1613.5500000000 1554.6190427686 70 100 432.4000000000 False False 488 198 59 290 208 54 92 144 75 1084 787 247 376 91 911 445 73 246 490 78 1344 90 1027 196 106 795 512 1252 334 336 164 1055 62 1225 107 1287 1196 1461 219 111 137 132 1486 704 986 301 277 64 170 68 406 64 157 101 589 242 110 82 93 88 618 70 80 186 829 287 1404 72 965 185 5875 1629.2000000000 112 5875 42 41 1628.4400000000 1629.9900000000 1.5500000000 220 1259 0.8400000000 100 125 1629.1000000000 668.2348040803 41 100 777.1707317073 False False 917 247 195 1287 1431 758 186 1873 1633 528 165 1792 126 210 689 69 350 2023 1080 429 76 2091 1384 1353 179 162 150 2106 128 499 110 154 1618 104 84 1356 855 750 344 2126 247 5876 1633.8000000000 112 5876 5 5 1633.4800000000 1634.0300000000 0.5500000000 222 8688 1.0000000000 1 1 1633.8000000000 3657.4000000000 5 100 3657.4000000000 False False 7278 2677 2637 2021 3674 5877 1645.4100000000 112 5877 21 19 1645.1300000000 1645.8600000000 0.7300000000 228 1384 7.0000000000 1 1 1645.4100000000 1250.7894736842 19 100 1250.7894736842 False False 121 9482 52 126 94 60 73 2081 2774 55 87 173 59 200 242 2034 5924 56 72 5878 1664.3400000000 112 5878 8 5 1663.7600000000 1665.3100000000 1.5500000000 236 1147 2.7500000000 3 4 1664.3000000000 263.0570458218 5 100 553.6000000000 False False 772 378 281 592 745 5879 1667.2200000000 112 5879 38 38 1666.4800000000 1669.5200000000 3.0400000000 236 1155 2.6666666666 6 9 1667.2200000000 346.0007714792 38 100 486.2631578947 False False 85 73 99 1144 1403 88 83 601 111 145 181 1073 1264 319 80 661 133 79 717 623 590 1581 1544 73 87 56 1215 455 1295 68 148 98 106 147 67 380 1011 595 5880 1701.0800000000 112 5880 5 5 1700.7900000000 1701.1100000000 0.3200000000 248 8689 1.0000000000 1 1 1701.0800000000 98.4000000000 5 80 98.4000000000 False False 119 125 66 53 129 5881 1706.8000000000 112 5881 48 45 1706.3200000000 1707.5200000000 1.2000000000 250 1594 0.7500000000 1 4 1706.7900000000 197.6331566617 45 100 105.0000000000 False False 82 65 86 74 130 125 85 203 76 54 77 84 138 82 125 52 88 139 77 52 87 119 87 87 195 67 110 129 182 228 63 117 87 68 92 55 156 81 93 134 55 140 197 108 94 5882 1713.4500000000 112 5882 5 5 1713.2900000000 1713.7300000000 0.4400000000 252 1505 3.5000000000 2 4 1713.6200000000 130.2203542458 5 100 144.0000000000 False False 162 135 86 140 197 5883 1722.7000000000 112 5883 52 48 1722.1600000000 1723.1700000000 1.0100000000 256 1397 0.4000000000 35 75 1722.5800000000 1765.4857957333 48 100 445.2500000000 False False 62 65 60 117 86 5902 70 119 67 91 65 175 60 68 169 2732 107 2170 119 82 87 52 194 94 278 78 61 66 136 212 266 64 77 85 76 66 65 95 67 63 1702 70 4425 61 149 193 116 88 5884 1732.9900000000 112 5884 31 26 1732.3500000000 1733.9600000000 1.6100000000 259 1823 12.0000000000 1 1 1732.9900000000 486.1923076923 26 100 486.1923076923 False False 63 3074 87 78 56 1758 82 2018 63 66 72 87 87 86 79 69 70 75 66 103 1585 71 2639 62 81 64 5885 1746.1200000000 112 5885 5 5 1745.8600000000 1746.3400000000 0.4800000000 264 7879 0.7500000000 2 4 1745.9600000000 252.3496280713 5 100 492.0000000000 False False 1113 283 341 198 525 5886 1747.9400000000 112 5886 81 77 1747.3400000000 1748.5000000000 1.1600000000 265 1797 11.0000000000 1 1 1747.9400000000 204.2857142857 77 100 204.2857142857 False False 219 175 89 156 159 303 247 108 63 180 353 98 269 233 137 137 482 187 152 188 219 364 313 92 173 93 309 114 174 228 125 212 183 398 210 237 662 134 111 84 143 237 147 359 435 603 208 194 193 123 106 201 156 79 54 268 195 293 175 133 119 219 75 78 114 105 110 279 95 182 112 272 127 95 483 345 248 5887 1750.1900000000 112 5887 5 5 1750.0900000000 1750.2800000000 0.1900000000 265 1727 0.3000000000 4 20 1747.9600000000 198.5440714252 5 100 248.6000000000 False False 376 239 196 111 321 5888 1767.5400000000 112 5888 21 17 1766.0200000000 1767.9100000000 1.8900000000 272 1707 0.2222222222 13 18 1767.4400000000 194.5151114937 17 100 135.3529411764 False False 115 119 129 125 254 63 124 115 129 92 294 277 169 82 60 78 76 5889 1776.8400000000 112 5889 52 46 1776.2200000000 1777.6400000000 1.4200000000 276 1612 1.4000000000 10 10 1776.5000000000 465.1124865765 46 100 191.3260869565 False False 99 120 94 1307 54 145 75 103 122 82 64 128 781 119 74 554 125 75 70 73 83 118 71 80 179 62 204 97 124 196 58 77 73 95 108 61 815 55 125 1231 64 84 103 176 113 85 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 5890 1791.7200000000 112 5890 9 8 1791.1900000000 1792.2700000000 1.0800000000 280 2179 0.6533333333 30 75 1791.4600000000 3312.5836176814 8 100 3893.3750000000 False False 7954 60 5158 4973 103 4841 7997 61 5891 1800.0000000000 112 5891 94 94 1799.8000000000 1800.1400000000 0.3400000000 283 5781 1.0000000000 11 28 1800.0000000000 961.7696559973 94 100 4268.9148936170 False False 3914 4063 3031 3089 2815 5586 5669 5237 6343 7040 4097 5700 3700 6069 3228 5369 5674 4059 6796 5640 4818 2961 4515 4513 4911 3340 5722 5542 3162 2746 4431 4489 3130 3956 2393 3568 3641 3266 4140 3013 6051 5225 3276 3636 4207 5978 3765 3079 4157 3769 3441 2362 3449 5023 5310 5960 4563 3728 3437 2474 2845 4577 3886 4565 2973 4576 4209 2315 3577 4992 6723 3782 2947 3906 3346 3604 3772 4759 2808 3721 5996 4273 5105 9620 5224 3403 3906 4246 3311 3393 2831 6372 3994 3455 5892 1804.7800000000 112 5892 86 86 1803.4500000000 1806.6200000000 3.1700000000 284 2071 3.5000000000 3 4 1804.7800000000 182.3147542348 86 100 1401.4767441860 False False 2663 2848 902 4115 380 2035 66 832 1480 169 340 2351 195 1233 233 1469 3555 3004 307 3515 2995 1238 1198 465 929 90 349 2275 174 908 77 2284 1258 1165 3508 1228 1961 707 2311 1047 2846 470 605 1155 707 254 1200 876 342 2542 917 239 325 3168 629 1197 3075 3080 2836 1051 395 826 2650 84 353 3907 286 2040 2790 1919 1478 913 576 2364 2924 272 200 3346 2777 226 2161 294 572 174 278 1349 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5893 1813.5900000000 112 5893 88 87 1812.1000000000 1814.3000000000 2.2000000000 287 1851 0.5865384615 80 104 1813.6900000000 302.9732799001 87 100 1858.5977011494 False False 1431 980 923 2899 3086 1842 3191 2029 1948 206 2035 3239 2432 1583 3203 154 2393 3142 2228 2488 2877 1217 2048 2021 2011 176 2180 2232 3009 705 101 1239 2245 95 3050 2896 847 2650 979 2142 1209 2121 679 2181 2159 2082 1395 2396 3369 3475 2172 2041 2068 1325 2692 155 3609 2835 2745 145 432 550 1247 3701 3329 2351 3113 1159 968 1542 959 1101 1259 83 1539 3219 166 1640 3019 2446 2168 1473 2183 746 2040 2160 100 5894 1816.4900000000 112 5894 29 29 1815.2500000000 1817.9300000000 2.6800000000 287 1978 2.0000000000 1 1 1816.4900000000 2061.3103448275 29 100 2061.3103448275 False False 2234 2720 2948 1586 2730 2706 2473 2274 255 1403 1617 1675 2115 1645 1889 592 1468 1599 3053 3145 2132 1836 1637 1925 3401 1773 2896 2613 1438 5895 1824.7700000000 112 5895 9 8 1824.5900000000 1825.4800000000 0.8900000000 291 8589 1.0000000000 1 1 1824.7700000000 74.1250000000 8 33 74.1250000000 False False 54 66 51 66 143 106 54 53 5896 1830.1600000000 112 5896 5 5 1829.9500000000 1830.3200000000 0.3700000000 292 8588 1.0000000000 2 2 1830.1200000000 100.0000000000 5 100 786.4000000000 False False 1452 1015 447 150 868 5897 1835.5800000000 112 5897 5 5 1835.3500000000 1835.6800000000 0.3300000000 294 1829 0.7282608695 1 92 1835.6200000000 11931.6652033019 5 100 23864.4000000000 False False 46512 18090 16004 5877 32839 5898 1840.2100000000 112 5898 74 68 1839.4400000000 1841.1900000000 1.7500000000 296 2607 25.0000000000 1 1 1840.2100000000 2402.4705882352 68 100 2402.4705882352 False False 56 89 91 127 56 91 163 144 102 65514 146 169 96 68 52 114 101 153 98 127 60 90 97 155 21859 184 142 117 19724 63 164 91 165 255 53 79 393 195 93 96 143 74 74 236 158 97 81 71 113 141 297 114 80 157 95 58 6786 102 89 41765 109 63 154 202 54 273 87 63 5899 1848.2400000000 112 5899 5 5 1847.9900000000 1848.5500000000 0.5600000000 301 2500 0.7187500000 10 32 1848.2400000000 1182.7371816740 5 100 1954.2000000000 False False 3546 1101 1165 777 3182 5900 1851.2600000000 112 5900 34 33 1850.4000000000 1851.9300000000 1.5300000000 301 2501 2.2800000000 8 25 1851.1100000000 1068.4580323140 33 100 533.7575757575 False False 286 117 98 59 330 1027 593 157 449 324 1643 1485 239 67 1691 61 1164 1423 94 111 262 1213 682 62 65 961 69 359 404 102 803 288 926 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 5901 1860.4600000000 112 5901 41 40 1859.8000000000 1861.1000000000 1.3000000000 304 2385 0.4844720496 101 161 1860.5200000000 1005.1617570148 40 100 417.8500000000 False False 296 100 87 285 306 54 1003 470 149 65 450 234 313 66 168 1562 1253 211 97 1481 1004 1294 109 87 229 986 697 51 67 59 767 65 50 54 207 339 299 689 192 819 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 5902 1866.4600000000 112 5902 18 17 1865.5400000000 1866.9100000000 1.3700000000 305 2318 0.8727272727 103 110 1865.8400000000 305.1103000750 17 100 290.8823529411 False False 69 68 983 89 66 52 862 480 73 62 61 739 59 1105 61 52 64 5903 1873.8900000000 112 5903 5 5 1873.7400000000 1873.9000000000 0.1600000000 308 3199 13.0000000000 1 2 1874.0400000000 204.3987563966 5 100 546.6000000000 False False 701 634 401 210 787 5904 1876.9400000000 112 5904 60 59 1876.1400000000 1877.6600000000 1.5200000000 308 3198 26.0000000000 1 1 1876.9400000000 522.2881355932 59 100 522.2881355932 False False 360 96 74 77 177 163 236 104 820 74 578 58 90 1291 884 131 192 640 524 532 88 76 214 69 2580 115 2337 314 67 2793 1962 1587 173 257 407 1560 635 125 134 115 89 142 91 1597 58 125 64 74 205 659 645 117 861 91 1295 405 1386 96 106 5905 1882.0600000000 112 5905 27 25 1881.4100000000 1884.3100000000 2.9000000000 311 3064 0.4814814814 72 81 1881.8200000000 380.8603024674 25 100 180.0000000000 False False 215 57 200 74 429 305 64 124 83 156 117 62 60 358 421 64 62 371 60 237 82 275 181 382 61 5906 1893.5200000000 112 5906 26 25 1892.9000000000 1894.2700000000 1.3700000000 313 3296 0.5652173913 19 23 1893.5800000000 154.5037725746 25 100 138.4800000000 False False 278 105 106 85 131 106 73 114 187 70 150 61 129 87 563 52 135 463 55 125 50 94 85 67 91 5907 1900.0000000000 112 5907 94 94 1899.7800000000 1900.2400000000 0.4600000000 314 5485 0.9500000000 13 40 1900.0000000000 1794.1517374128 94 100 5790.5957446808 False False 5953 5505 3628 4583 3734 7752 8332 7964 8337 7919 5492 8115 5215 8460 4670 6887 7894 5539 9726 8859 6523 3898 6806 6476 7788 3729 6479 7732 4206 3548 6113 4764 4152 6374 2952 5003 5723 4764 5999 3752 8014 7303 4920 4642 6849 7591 4752 3441 5255 5507 4537 2460 4706 7060 7925 8732 6335 5206 4660 2705 4290 6644 5672 5993 4002 5724 5530 2476 4643 7050 10334 5493 3498 5236 4386 4875 5027 6170 3104 4965 6986 6038 6708 9896 7235 4292 6127 6335 4412 4383 3415 9424 5555 4453 5908 1905.6600000000 112 5908 16 16 1905.2900000000 1906.2800000000 0.9900000000 315 7103 1.0000000000 2 2 1905.7100000000 100.0000000000 16 50 83.0625000000 False False 89 159 65 60 100 107 58 93 118 52 58 88 57 57 73 95 5909 1909.3500000000 112 5909 23 21 1908.5900000000 1909.8500000000 1.2600000000 315 3384 0.4444444444 20 36 1909.2200000000 1098.4917099039 21 100 386.7142857142 False False 114 1753 62 2404 96 949 63 58 81 80 104 67 98 69 117 110 607 1095 61 66 67 5910 1917.5200000000 112 5910 12 11 1917.1000000000 1918.6800000000 1.5800000000 316 2697 0.2857142857 1 14 1917.5500000000 171.6563663869 11 100 642.0909090909 False False 64 1857 161 150 1477 975 100 86 141 372 1680 5911 1920.8000000000 112 5911 7 7 1920.6800000000 1921.1800000000 0.5000000000 316 2677 0.3111111111 20 45 1920.8000000000 141.0270358192 7 50 127.1428571428 False False 94 62 64 70 237 82 281 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 5912 1932.7200000000 112 5912 81 78 1932.0600000000 1933.5200000000 1.4600000000 323 2972 0.4285714285 14 14 1932.7400000000 100.0000000000 78 100 230.5256410256 False False 340 164 207 105 152 675 231 280 240 68 147 236 267 280 244 313 163 216 302 276 99 215 214 274 280 184 116 231 67 272 76 538 300 198 328 195 481 302 274 82 399 110 75 89 272 151 65 328 350 500 275 397 133 141 222 241 196 67 84 383 136 437 296 283 195 140 211 81 71 142 127 136 382 335 180 388 208 123 5913 1940.2900000000 112 5913 82 81 1939.4000000000 1941.4700000000 2.0700000000 326 2835 5.2500000000 3 4 1940.2400000000 1662.5988421877 81 100 459.5802469135 False False 136 122 107 715 327 252 421 663 188 238 813 547 371 222 412 133 895 982 266 200 182 772 603 1057 185 1161 139 192 118 93 148 1379 228 1102 666 77 2083 89 931 88 1243 1112 726 241 826 444 577 1306 752 886 125 523 542 169 1012 66 76 110 224 513 205 454 137 75 349 104 152 304 130 153 390 240 288 142 187 648 156 626 121 1016 573 5914 1950.2600000000 112 5914 6 6 1949.6400000000 1951.0300000000 1.3900000000 328 8587 1.0000000000 1 1 1950.2600000000 67.3333333333 6 33 67.3333333333 False False 81 61 57 56 80 69 5915 1959.5000000000 112 5915 8 8 1958.8900000000 1960.1800000000 1.2900000000 332 5911 0.4000000000 4 15 1959.5000000000 100.0000000000 8 100 686.0000000000 False False 2370 64 840 723 92 212 1131 56 5916 1984.2400000000 112 5916 5 5 1983.9300000000 1984.5200000000 0.5900000000 338 8586 1.0000000000 1 1 1984.2400000000 161.6000000000 5 100 161.6000000000 False False 206 130 72 194 206 5917 1997.4200000000 112 5917 41 34 1996.3400000000 1998.9000000000 2.5600000000 341 3850 6.0000000000 1 1 1997.4200000000 97.5882352941 34 100 97.5882352941 False False 92 68 66 228 67 210 161 93 80 62 104 58 67 115 71 103 76 72 78 97 85 84 73 121 68 76 80 64 227 176 93 80 53 70 5918 2034.0800000000 112 5918 5 5 2033.5100000000 2034.3000000000 0.7900000000 354 8584 1.0000000000 2 2 2033.9400000000 100.0000000000 5 100 789.4000000000 False False 295 995 506 140 2011 5919 2046.0400000000 112 5919 86 78 2044.8300000000 2047.6500000000 2.8200000000 359 8585 1.0000000000 1 1 2046.0400000000 114.2307692307 78 100 114.2307692307 False False 119 113 96 71 175 98 114 124 345 77 167 150 97 123 121 96 117 134 62 61 121 72 92 59 414 80 91 128 216 114 55 145 101 82 60 74 172 127 67 72 122 118 72 107 92 130 75 155 114 59 125 83 97 88 92 96 64 119 111 153 84 100 81 121 106 100 125 84 133 340 118 67 133 56 74 100 149 65 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5920 2079.1200000000 112 5920 88 88 2078.2700000000 2080.5600000000 2.2900000000 374 3443 0.7272727272 80 99 2079.0900000000 192.2938735451 88 100 1030.7727272727 False False 494 427 1948 619 2827 4004 615 1031 3774 2130 723 923 515 451 3397 192 567 936 1095 669 726 328 975 716 860 1988 1112 423 220 1381 2007 632 1148 54 631 1144 328 778 280 1747 414 711 193 1085 1423 621 391 780 3758 456 1204 954 1146 486 651 152 498 610 713 196 1628 387 428 238 3917 771 3639 2800 338 616 520 237 58 630 721 542 839 2420 1024 232 472 835 317 551 163 1281 3746 101 5921 2091.6000000000 112 5921 6 6 2090.5600000000 2092.0400000000 1.4800000000 378 3615 3.0000000000 1 1 2091.6000000000 174.6666666666 6 80 174.6666666666 False False 263 175 52 139 57 362 5922 2113.0800000000 112 5922 86 83 2111.7400000000 2115.5400000000 3.8000000000 384 8037 0.6666666666 2 3 2113.0800000000 114.0398691567 83 100 309.9759036144 False False 383 268 223 50 655 377 429 466 660 210 555 477 210 396 416 377 480 488 164 248 436 174 360 130 446 191 207 115 407 176 97 382 77 337 248 262 303 84 613 563 303 344 540 85 360 360 73 420 167 493 326 103 253 239 174 184 250 159 304 372 74 275 508 260 317 99 98 330 430 274 422 288 381 795 567 185 320 330 63 239 520 72 232 5923 2136.6100000000 112 5923 19 17 2135.8400000000 2136.9200000000 1.0800000000 394 4456 4.0000000000 2 2 2136.4800000000 100.0000000000 17 100 78.5882352941 False False 89 82 78 63 85 99 60 54 160 80 74 83 56 73 82 52 66 5924 2142.3000000000 112 5924 74 72 2141.4400000000 2144.4600000000 3.0200000000 395 4300 0.9328859060 98 149 2142.3100000000 1425.2048231128 72 100 1297.7638888888 False False 287 1836 301 2927 262 654 1485 989 518 3776 479 252 521 2380 3289 989 390 2549 114 809 960 3983 914 1790 299 454 3792 3150 3031 208 476 1917 4270 2418 3133 87 3457 1005 565 122 1327 426 2404 877 858 1100 2514 984 2412 2585 3193 292 213 2311 635 434 464 701 1937 310 69 154 658 376 138 2028 655 171 459 68 1058 790 5925 2171.3100000000 112 5925 7 5 2171.0200000000 2172.1700000000 1.1500000000 401 4248 1.0000000000 3 3 2171.3100000000 100.0000000000 5 100 966.0000000000 False False 131 676 1548 65 2410 5926 2192.6100000000 112 5926 5 5 2191.9700000000 2192.7200000000 0.7500000000 409 8598 1.0000000000 1 1 2192.6100000000 852.2000000000 5 100 852.2000000000 False False 347 1020 1503 221 1170 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 5927 2200.0000000000 112 5927 94 94 2199.7600000000 2200.2900000000 0.5300000000 411 5530 1.0000000000 13 47 2200.0000000000 1693.3568820379 94 100 4414.2765957446 False False 4392 4838 2482 3453 2247 6810 5586 6025 7247 5551 3497 8072 3098 6587 3679 5223 6929 4765 7200 6607 5781 3162 5566 5019 5475 3196 4471 5732 3281 2056 5881 3115 3039 4641 1837 4287 3762 3495 4149 3243 7437 6668 3451 3975 4681 6413 3220 2339 4174 4569 3133 1661 3868 5103 5549 7020 5230 3789 3184 1574 3327 5409 4296 4233 3227 5112 4605 1617 3025 5806 7233 4508 2386 4475 3562 3527 3919 5081 1900 3815 4111 4353 4604 7344 6010 3076 4777 4190 3067 3028 2524 7544 4026 2711 5928 2224.8400000000 112 5928 29 28 2224.0800000000 2225.8400000000 1.7600000000 420 4485 0.2777777777 18 18 2224.8900000000 115.0408021642 28 100 78.4285714285 False False 61 91 68 66 67 97 65 61 77 81 51 88 76 126 60 75 71 67 98 104 115 62 64 61 65 56 76 147 5929 2244.1400000000 112 5929 101 90 2241.2900000000 2245.7300000000 4.4400000000 427 8597 1.0000000000 1 1 2244.1400000000 165.7111111111 90 100 165.7111111111 False False 176 184 102 220 84 290 160 170 479 152 131 219 96 191 188 212 225 201 203 259 194 172 180 145 183 154 90 144 172 70 247 56 117 189 67 202 183 113 148 96 255 277 158 133 175 255 89 108 160 150 111 168 204 128 244 198 87 203 206 139 291 186 101 153 165 102 188 243 227 70 170 107 99 172 167 142 224 118 113 157 271 110 146 146 90 99 63 249 120 113 5930 2286.1900000000 112 5930 60 60 2284.5100000000 2289.1000000000 4.5900000000 438 4067 0.9178082191 75 146 2286.2100000000 612.0615068986 60 100 2945.1000000000 False False 3023 1816 2631 2545 4314 3646 4706 2269 1984 3174 6054 4008 2237 1195 3187 2527 5260 5808 1519 516 4800 2856 3639 1890 2084 1800 5682 2507 3912 715 4681 5063 4335 1267 1706 2320 5332 6084 6020 2573 888 2172 2160 3022 457 2320 4230 2071 1329 698 1247 1139 3752 1387 1763 5576 1704 3612 508 4986 5931 2291.2900000000 112 5931 57 56 2290.3800000000 2293.3100000000 2.9300000000 438 4147 10.5000000000 2 6 2291.3400000000 1244.6533059301 56 100 315.7500000000 False False 281 112 137 143 102 300 199 615 130 111 188 1310 443 132 80 179 150 422 593 81 344 166 266 192 127 115 747 163 250 61 274 706 358 71 111 125 586 1106 1399 157 81 149 128 182 125 509 115 99 68 392 71 112 774 181 260 1404 5932 2301.8300000000 112 5932 16 15 2301.2800000000 2302.3800000000 1.1000000000 440 4647 0.3392857142 84 112 2301.7300000000 385.5392630050 15 100 179.0000000000 False False 110 51 186 326 130 53 70 71 64 325 406 142 130 247 374 5933 2304.0400000000 112 5933 6 6 2303.3400000000 2304.4200000000 1.0800000000 441 8595 1.0000000000 1 1 2304.0400000000 152.0000000000 6 100 152.0000000000 False False 183 138 94 60 215 222 5934 2414.0100000000 112 5934 44 41 2412.5900000000 2415.9200000000 3.3300000000 481 8596 1.0000000000 1 1 2414.0100000000 132.0000000000 41 83 132.0000000000 False False 76 100 92 149 71 92 64 65 68 158 80 86 56 181 265 96 143 216 116 68 287 174 55 251 99 94 136 69 330 189 63 347 128 162 63 67 56 150 170 66 214 5935 2458.2300000000 112 5935 5 5 2457.6300000000 2458.6600000000 1.0300000000 492 5572 0.5333333333 24 30 2458.3400000000 276.7041895494 5 100 293.2000000000 False False 352 315 202 189 408 5936 2471.5300000000 112 5936 5 5 2471.3600000000 2472.3400000000 0.9800000000 497 6334 0.4000000000 1 5 2471.5300000000 295.4193411450 5 100 674.8000000000 False False 1115 536 453 255 1015 5937 2521.6500000000 112 5937 21 18 2520.2400000000 2523.3300000000 3.0900000000 511 8593 1.0000000000 1 1 2521.6500000000 75.0555555555 18 67 75.0555555555 False False 75 88 52 67 67 72 89 86 78 57 141 62 59 79 75 71 74 59 5938 2572.0200000000 112 5938 14 14 2571.4800000000 2572.6800000000 1.2000000000 524 4970 0.3076923076 8 26 2571.9200000000 142.4966492423 14 83 79.2142857142 False False 65 138 77 77 68 74 75 61 76 65 74 87 90 82 5939 2604.1100000000 112 5939 7 7 2603.3700000000 2604.8800000000 1.5100000000 530 8594 1.0000000000 1 1 2604.1100000000 62.2857142857 7 33 62.2857142857 False False 58 64 63 57 67 69 58 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 5940 2621.4800000000 112 5940 100 88 2619.1600000000 2625.0200000000 5.8600000000 531 5012 0.6558441558 108 154 2621.2200000000 614.4805407542 88 100 1667.1931818181 False False 1593 1417 826 1948 1540 2368 2405 2254 2002 275 2647 1913 2136 1710 2303 922 1073 2460 2595 2241 1766 841 2628 2384 2615 175 2356 917 1586 1309 111 726 2766 409 1678 2726 982 2230 874 2237 1643 2640 533 2749 2218 2841 996 2336 1796 2104 2136 2857 2545 1564 1964 588 2456 1337 1924 670 674 758 1240 2059 2611 2361 2404 1718 952 1263 948 767 243 1210 189 1801 2672 408 1910 1712 1301 2472 922 2215 438 2741 2352 531 5941 2712.8200000000 112 5941 6 6 2712.5900000000 2713.1700000000 0.5800000000 560 8592 1.0000000000 1 1 2712.8200000000 69.3333333333 6 50 69.3333333333 False False 92 64 67 63 69 61 5942 2716.6700000000 112 5942 5 5 2716.4500000000 2716.9300000000 0.4800000000 561 4919 43.5000000000 2 2 2716.6600000000 100.0000000000 5 100 160.2000000000 False False 165 101 138 89 308 5943 2722.2400000000 112 5943 5 5 2722.0400000000 2722.4700000000 0.4300000000 562 4846 17.0000000000 1 1 2722.2400000000 159.0000000000 5 100 159.0000000000 False False 190 99 83 134 289 5944 2789.3600000000 112 5944 42 38 2787.1000000000 2790.8200000000 3.7200000000 576 5253 0.2500000000 10 12 2789.2800000000 135.9499648429 38 60 89.4210526315 False False 104 131 87 56 70 151 138 89 59 67 58 58 77 92 102 58 70 100 61 117 142 74 57 138 88 122 64 93 76 97 57 58 63 137 126 58 72 131 5945 2800.0000000000 112 5945 94 94 2799.5700000000 2800.3400000000 0.7700000000 578 5699 0.9534883720 15 43 2800.0000000000 713.6761502909 94 100 1738.5319148936 False False 1994 1494 924 1318 530 2964 2775 2469 2457 2622 911 3369 1217 2643 1579 2204 2333 1690 2669 2940 2424 1449 2450 2046 1608 1776 1455 2429 836 733 2717 1218 1059 1319 758 1787 1216 937 1563 1151 3265 2804 1485 1622 1798 2895 1388 1074 1511 1486 1181 750 1660 2442 2108 3124 1842 1311 1544 927 1481 2073 1399 1916 846 1988 1542 828 1538 2128 2729 1890 1028 1714 1235 1347 1648 1574 711 1209 1322 1813 1954 2771 2835 1459 1756 1414 1045 1021 890 3132 1777 1159 5946 2833.0900000000 112 5946 5 5 2832.9800000000 2833.3600000000 0.3800000000 585 5168 36.6666666666 2 3 2832.9800000000 127.4467311196 5 100 360.0000000000 False False 340 225 263 162 810 5947 3200.0000000000 112 5947 95 94 3198.8600000000 3200.3900000000 1.5300000000 663 5641 0.7878787878 17 33 3200.0000000000 377.1086564866 94 100 839.6808510638 False False 1336 421 374 410 121 2185 1128 783 884 1753 159 2131 727 809 1115 1097 743 683 789 1694 1388 918 1628 1273 472 1308 318 1354 171 199 1805 609 645 348 420 1122 310 279 468 678 2141 1893 542 790 650 2059 764 453 580 420 564 524 934 1322 1089 2102 649 515 862 663 846 1395 307 726 189 707 661 439 828 534 1129 986 373 677 580 579 711 466 247 383 276 1083 614 1451 1854 893 608 490 325 216 400 1975 1071 340 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 5948 3600.0000000000 112 5948 99 94 3598.9700000000 3601.9300000000 2.9600000000 769 5661 0.8461538461 16 26 3600.0000000000 763.6547750898 94 100 586.7340425531 False False 1142 189 249 206 72 2595 601 355 348 2334 72 1138 550 342 923 518 320 295 345 932 977 730 1280 1178 226 1527 126 945 69 79 1283 425 504 134 268 818 128 86 275 521 2010 1375 311 444 300 2552 678 215 284 169 292 412 550 872 728 2355 337 248 480 515 598 1522 142 347 73 314 285 374 526 222 461 464 187 378 326 368 259 219 125 156 125 885 273 1032 1419 615 285 235 137 87 202 1204 894 182 5949 987.5800000000 113 5949 68 40 981.8500000000 992.9400000000 11.0900000000 1 8590 1.0000000000 1 1 987.5800000000 88.3500000000 40 83 88.3500000000 False False 72 59 98 81 74 109 239 89 66 68 109 59 88 77 81 71 63 96 65 82 69 100 106 100 166 59 133 70 84 65 60 136 100 76 67 69 59 109 90 70 5950 995.3900000000 113 5950 23 15 993.7600000000 996.9100000000 3.1500000000 5 8591 1.0000000000 1 1 995.3900000000 97.0666666666 15 33 97.0666666666 False False 61 73 65 174 76 82 93 83 76 119 225 65 101 67 96 5951 1000.0000000000 113 5951 94 94 999.8100000000 1000.1300000000 0.3200000000 6 6141 0.6666666666 3 6 1000.0000000000 511.8228757658 94 100 3529.6276595744 False False 2880 3895 2973 3492 3129 4660 5932 4982 5355 3453 3503 3341 2546 5550 2974 5548 5670 3305 5292 3702 2760 3015 3367 3971 3974 3575 2413 3725 3282 3497 3225 2858 3302 2913 2953 2576 3803 2953 3639 2634 4131 4187 2340 2354 3405 4202 2830 3504 4087 3301 2236 2968 2849 3278 2898 3703 3843 1931 2839 3363 2863 4104 3629 4896 2735 4300 4202 3518 2597 4881 6091 2564 3816 3471 2565 2850 2057 4382 3040 3300 3054 3569 4350 5652 4181 2270 4176 3091 2556 3220 2887 3864 3127 3061 5952 1005.9900000000 113 5952 41 33 1005.0800000000 1006.6100000000 1.5300000000 7 8568 1.0000000000 1 1 1005.9900000000 81.3939393939 33 67 81.3939393939 False False 69 64 76 135 110 92 75 72 58 94 87 72 64 94 76 105 93 70 62 74 80 78 82 79 71 64 99 90 99 85 64 59 94 5953 1009.1900000000 113 5953 59 57 1007.7600000000 1011.1400000000 3.3800000000 9 8567 1.0000000000 1 1 1009.1900000000 219.8245614035 57 100 219.8245614035 False False 219 337 312 67 56 112 215 94 224 74 293 105 242 210 363 91 259 266 447 75 376 341 80 386 85 256 106 65 136 229 328 133 418 255 347 322 197 100 217 189 82 223 262 362 312 321 359 265 148 140 185 227 227 67 234 76 413 5954 1015.1300000000 113 5954 96 94 1014.4300000000 1015.6400000000 1.2100000000 10 8566 1.0000000000 1 1 1015.1300000000 688.7659574468 94 100 688.7659574468 False False 680 714 640 640 668 750 805 899 592 595 728 643 651 755 619 770 760 706 723 611 554 662 695 647 743 804 634 661 702 706 673 704 725 654 598 657 670 670 756 602 631 745 649 742 674 731 660 813 707 731 562 573 547 720 541 699 797 657 736 701 613 609 583 839 670 793 748 668 587 819 687 626 763 791 695 629 699 634 696 737 772 744 589 625 799 680 861 716 525 679 675 727 733 651 5955 1020.3400000000 113 5955 97 94 1018.4900000000 1023.5300000000 5.0400000000 10 6970 1.0000000000 1 3 1020.3600000000 426.0824836891 94 100 1191.4574468085 False False 1009 1099 827 963 902 1540 1786 1527 1580 1088 1063 1662 935 1559 759 1910 1592 1513 1773 1417 1551 886 1298 1351 1343 1203 867 1468 983 976 1424 859 923 1199 789 1037 1053 864 1097 844 1597 1553 925 1029 1102 1462 927 1051 1274 1177 792 860 941 1278 1518 1424 1109 953 1018 840 900 1667 914 1480 947 1701 1301 769 1081 1554 1761 957 840 1016 929 996 996 1371 994 1153 940 1215 1678 1725 1557 983 1265 1342 919 926 914 1698 1096 1063 5956 1030.8800000000 113 5956 62 56 1029.9300000000 1031.7500000000 1.8200000000 15 7794 0.4000000000 4 5 1030.8800000000 139.7176826817 56 100 82.8035714285 False False 79 65 102 113 75 109 83 93 87 90 80 111 100 97 75 55 73 71 76 76 64 74 98 54 82 95 69 73 67 92 57 55 66 75 106 66 63 70 102 92 66 108 86 61 72 112 58 65 66 197 71 73 63 101 111 97 5957 1044.7200000000 113 5957 14 7 1043.0200000000 1045.8700000000 2.8500000000 20 6135 0.4000000000 4 5 1044.1200000000 100.5343330322 7 100 197.4285714285 False False 185 449 344 60 51 114 179 5958 1060.5900000000 113 5958 5 5 1060.5100000000 1060.9000000000 0.3900000000 21 27 0.6956521739 19 46 1060.6400000000 2788.4257376399 5 100 9817.0000000000 False False 9187 8830 9655 7212 14201 5959 1086.9200000000 113 5959 109 94 1086.0200000000 1088.3500000000 2.3300000000 27 8569 1.0000000000 1 1 1086.9200000000 158.8617021276 94 100 158.8617021276 False False 178 79 171 79 161 174 184 133 195 180 102 232 166 201 120 153 149 103 197 213 101 355 187 160 130 195 142 181 141 64 202 183 142 98 151 135 203 161 124 132 190 177 135 183 167 255 109 184 132 156 62 147 114 139 213 217 146 98 117 123 153 177 126 129 99 96 170 132 126 210 235 190 207 156 142 97 131 178 96 116 149 154 120 356 209 274 179 175 98 191 110 222 185 124 5960 1091.4500000000 113 5960 28 25 1089.8000000000 1092.6000000000 2.8000000000 27 51 0.8333333333 5 6 1091.0100000000 143.4672297395 25 100 122.2000000000 False False 53 60 360 85 88 216 224 70 80 64 56 88 73 107 85 92 63 75 65 96 212 448 110 75 110 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 5961 1103.6800000000 113 5961 94 94 1102.8300000000 1104.0900000000 1.2600000000 30 82 1.0000000000 16 28 1103.6900000000 269.9432685920 94 100 830.8723404255 False False 693 795 459 482 397 1178 667 511 1033 1107 598 634 296 1055 625 1447 1080 634 588 963 1086 838 659 825 398 1355 759 418 619 636 1205 1058 1333 398 902 258 153 812 758 762 224 1312 231 1066 599 822 672 1036 1685 476 405 1098 633 188 444 588 826 734 824 1347 423 935 114 1121 1193 1546 1205 1274 655 485 766 636 1114 746 1267 657 1333 2031 1413 1399 795 734 727 1518 1264 645 823 226 672 1048 1022 329 490 1812 5962 1111.5100000000 113 5962 8 7 1110.9100000000 1112.7900000000 1.8800000000 32 8563 1.0000000000 1 1 1111.5100000000 194.4285714285 7 100 194.4285714285 False False 180 204 230 311 79 194 163 5963 1131.2100000000 113 5963 87 74 1130.3700000000 1132.3200000000 1.9500000000 36 6471 1.0000000000 2 2 1131.3800000000 106.9479118378 74 100 137.4729729729 False False 151 144 128 109 134 140 59 63 126 159 80 60 179 142 68 290 221 69 119 152 193 227 136 75 94 189 89 109 109 79 58 226 73 87 249 129 66 168 196 61 65 172 148 193 227 65 72 191 110 149 140 224 235 120 99 200 133 84 132 113 113 226 129 63 141 355 164 76 69 62 158 60 79 400 5964 1146.2700000000 113 5964 29 23 1145.3600000000 1147.0800000000 1.7200000000 40 8565 1.0000000000 2 3 1146.1500000000 109.9855186333 23 100 82.6521739130 False False 59 59 97 81 73 93 69 83 73 134 62 136 101 147 66 60 64 61 50 55 111 97 70 5965 1161.9000000000 113 5965 96 94 1161.4600000000 1162.3000000000 0.8400000000 42 6768 6.0000000000 1 1 1161.9000000000 214.0425531914 94 100 214.0425531914 False False 263 246 226 132 138 374 174 262 338 223 150 164 237 319 132 329 339 130 180 337 324 214 196 230 127 213 171 200 230 138 279 151 282 168 185 269 132 226 175 213 178 335 126 248 186 186 127 167 271 193 119 151 112 162 184 192 245 190 215 173 98 263 95 259 252 297 274 162 110 166 386 165 144 259 253 248 273 310 268 289 155 280 175 226 351 131 240 175 250 138 228 157 177 290 5966 1178.1900000000 113 5966 35 32 1177.1000000000 1179.2700000000 2.1700000000 49 120 7.0000000000 2 2 1178.1800000000 100.0000000000 32 100 873.1875000000 False False 1602 83 876 1582 226 1473 524 144 232 986 1247 1262 1072 153 1802 1762 1564 1595 1240 79 1683 1200 568 399 89 1259 1862 57 228 707 274 112 5967 1182.4600000000 113 5967 100 94 1181.2800000000 1183.0000000000 1.7200000000 50 8564 1.0000000000 1 1 1182.4600000000 132.5000000000 94 100 132.5000000000 False False 136 102 103 113 126 201 220 133 190 136 113 97 108 198 92 174 179 109 144 187 216 126 125 126 129 184 75 120 114 132 167 106 126 94 101 139 78 100 114 113 95 170 75 128 122 84 145 129 158 103 143 117 138 81 104 143 126 124 130 128 108 195 101 133 119 149 153 132 92 158 203 132 141 91 113 103 124 186 138 137 138 124 214 196 195 131 133 134 140 121 107 94 103 128 5968 1192.5600000000 113 5968 88 77 1191.6200000000 1193.6800000000 2.0600000000 52 6273 0.5000000000 5 6 1192.6700000000 100.0350730872 77 100 187.5974025974 False False 166 367 90 106 65 86 63 269 125 118 226 65 81 55 136 124 72 130 83 259 199 382 96 105 61 299 105 269 228 225 120 222 401 184 71 102 267 207 340 176 191 458 56 91 261 139 327 278 167 131 367 234 209 269 82 351 141 317 99 229 303 304 182 247 216 226 191 99 86 152 243 191 81 87 150 266 279 5969 1197.1800000000 113 5969 18 18 1196.6100000000 1197.7600000000 1.1500000000 53 8560 1.0000000000 1 1 1197.1800000000 263.1111111111 18 67 263.1111111111 False False 484 207 419 582 91 203 363 473 298 96 491 247 356 73 55 63 104 131 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 5970 1200.0000000000 113 5970 94 94 1199.6200000000 1200.2900000000 0.6700000000 53 6037 0.8750000000 6 8 1200.0000000000 182.9502979046 94 100 5291.7446808510 False False 3729 5461 3992 4731 4126 7214 7920 6362 9434 5292 6395 7044 4152 9378 3402 8123 9799 5721 7735 6890 5738 3804 4762 6414 7276 5230 4367 6009 4084 3854 5167 4458 3152 4442 3891 3099 5904 3307 5633 3894 6199 6418 4723 4074 3697 6175 4634 5074 4774 3996 3977 4305 4920 5655 6293 6603 5819 3144 3687 4277 4015 6644 7016 5989 3880 6076 5554 4147 4508 6997 9453 3783 5947 4304 3709 2821 3977 6547 4250 3100 5787 3544 7197 8457 6455 3728 7158 5002 3640 4830 4141 5754 5018 4167 5971 1222.2600000000 113 5971 6 6 1221.8900000000 1222.9100000000 1.0200000000 60 8559 1.0000000000 1 1 1222.2600000000 58.1666666666 6 33 58.1666666666 False False 51 63 60 60 56 59 5972 1236.7200000000 113 5972 104 94 1235.9200000000 1237.5800000000 1.6600000000 67 8562 1.0000000000 1 1 1236.7200000000 114.4148936170 94 100 114.4148936170 False False 98 130 82 71 90 169 148 143 192 176 115 164 102 139 117 166 149 121 161 119 102 100 132 141 162 92 76 166 93 78 149 84 87 137 66 119 127 74 127 68 118 190 93 91 99 153 78 103 118 113 72 69 93 120 112 179 115 77 96 61 84 149 122 136 83 125 99 69 120 122 170 89 113 111 73 107 114 131 90 100 115 106 117 165 145 122 100 115 80 87 91 154 103 66 5973 1253.4800000000 113 5973 52 48 1252.9000000000 1254.5800000000 1.6800000000 71 192 4.0000000000 1 1 1253.4800000000 159.1458333333 48 100 159.1458333333 False False 155 125 124 103 249 287 120 73 129 201 229 70 89 144 173 170 366 72 166 89 98 276 199 128 366 316 57 112 94 216 316 181 228 95 137 79 197 63 172 79 75 102 71 80 130 230 233 175 5974 1259.4000000000 113 5974 94 94 1259.0100000000 1259.7700000000 0.7600000000 72 5975 0.7586206896 18 29 1259.3800000000 418.5065365593 94 100 1395.7553191489 False False 1230 1323 1047 907 970 1926 1356 1637 1720 5301 808 1570 826 1723 902 1647 1570 1166 1361 1836 1420 1134 1207 1559 1313 1247 2652 1479 1070 739 1568 4093 1130 1208 941 1310 968 1036 1149 1016 1611 1741 848 1240 1104 1558 878 952 1437 1214 888 913 919 1242 1393 1531 1451 967 1153 908 863 1643 903 1505 1014 1438 1442 968 782 1288 1809 1090 963 1284 1111 1166 1329 1678 1002 1308 2992 1359 1285 5816 1925 835 1300 1150 1071 1033 1021 1565 1076 1174 5975 1263.2400000000 113 5975 42 40 1262.2000000000 1263.9400000000 1.7400000000 73 8561 1.0000000000 1 1 1263.2400000000 175.0750000000 40 100 175.0750000000 False False 164 110 73 89 268 64 151 116 424 92 79 88 354 55 381 187 105 144 62 195 64 310 369 188 361 178 150 134 68 393 86 106 266 59 188 60 103 219 307 193 5976 1275.8500000000 113 5976 97 94 1274.7800000000 1277.9400000000 3.1600000000 77 8557 1.0000000000 1 1 1275.8500000000 317.7765957446 94 100 317.7765957446 False False 404 338 143 399 285 733 801 392 382 1059 163 169 204 377 317 585 405 241 473 166 97 355 225 341 528 364 239 218 225 294 162 621 258 194 260 265 397 163 464 259 514 292 153 129 531 801 343 289 409 228 87 159 185 242 113 524 497 87 151 236 291 393 310 431 121 322 475 177 125 278 563 93 213 557 91 107 114 135 84 279 351 219 183 1132 375 158 476 383 99 402 69 190 324 416 5977 1290.5400000000 113 5977 11 11 1289.9600000000 1290.7900000000 0.8300000000 83 8558 1.0000000000 1 1 1290.5400000000 76.2727272727 11 83 76.2727272727 False False 76 102 75 95 64 59 76 55 78 73 86 5978 1292.8300000000 113 5978 10 10 1292.4400000000 1293.1800000000 0.7400000000 84 6011 1.6000000000 1 5 1292.7800000000 267.1636910984 10 50 275.2000000000 False False 309 252 192 241 474 87 103 896 62 136 5979 1296.3000000000 113 5979 44 38 1295.6500000000 1297.8400000000 2.1900000000 85 309 0.8181818181 2 11 1296.3100000000 270.5306914516 38 100 835.0526315789 False False 2027 151 70 260 59 930 1965 380 1690 687 272 345 1884 1449 1850 1249 242 2347 1040 1336 1264 901 135 1039 1554 708 630 147 1500 1453 89 89 91 73 543 792 367 124 5980 1301.4500000000 113 5980 79 67 1300.1400000000 1302.9200000000 2.7800000000 89 350 6.0000000000 1 1 1301.4500000000 193.1343283582 67 100 193.1343283582 False False 85 85 112 131 104 213 148 2064 121 143 90 108 125 58 145 81 80 89 62 62 66 112 1153 89 119 140 1044 116 114 115 54 160 84 143 121 127 110 73 84 158 147 74 66 62 89 67 129 160 94 87 82 78 77 199 116 70 61 83 66 879 1420 120 52 85 99 105 85 5981 1309.9400000000 113 5981 91 88 1309.5700000000 1310.6000000000 1.0300000000 90 275 0.8750000000 13 16 1309.9300000000 129.8246513776 88 100 372.3295454545 False False 579 561 389 468 179 527 236 449 714 438 116 296 95 330 217 663 753 305 294 609 702 250 333 278 195 388 173 589 167 357 319 503 289 413 813 228 386 350 380 224 585 168 171 273 186 81 241 408 135 310 237 297 267 505 221 483 376 738 482 535 285 324 562 152 194 820 178 491 565 569 467 228 301 655 231 555 284 484 700 125 471 195 402 111 115 211 249 587 5982 1320.3100000000 113 5982 40 39 1319.9000000000 1321.0300000000 1.1300000000 95 288 0.3333333333 1 9 1320.3100000000 163.9664643643 39 100 85.4358974358 False False 105 73 56 66 130 73 103 158 86 97 90 96 81 103 80 100 109 67 54 96 58 64 60 147 80 69 76 108 79 92 74 73 100 82 92 60 51 73 71 5983 1332.7600000000 113 5983 7 6 1332.2500000000 1332.9700000000 0.7200000000 102 399 1.0000000000 1 4 1332.8000000000 113.2561718913 6 100 151.6666666666 False False 95 146 247 142 152 128 5984 1335.5900000000 113 5984 5 5 1335.5800000000 1335.8000000000 0.2200000000 103 404 0.8923076923 4 65 1335.6200000000 7969.9514543164 5 100 22540.6000000000 False False 32635 22960 19909 12533 24666 5985 1346.3400000000 113 5985 80 76 1345.8300000000 1347.4200000000 1.5900000000 110 387 0.5000000000 3 8 1346.3000000000 138.5055869341 76 100 216.7105263157 False False 138 275 635 180 385 505 71 544 439 62 133 188 397 169 198 103 71 159 242 132 60 84 145 394 87 333 146 182 79 368 134 134 73 182 132 222 116 133 221 60 152 99 438 116 192 234 97 203 130 137 169 121 818 102 259 325 159 454 962 277 185 179 154 137 154 157 100 486 226 160 51 124 100 66 288 148 5986 1351.0600000000 113 5986 25 22 1350.4900000000 1351.5600000000 1.0700000000 111 5321 0.7142857142 6 7 1351.0000000000 179.4108463384 22 100 98.6818181818 False False 57 73 225 101 120 53 59 90 77 72 79 67 111 244 111 111 81 73 141 56 64 106 5987 1369.2800000000 113 5987 10 7 1367.1300000000 1370.3800000000 3.2500000000 118 8581 1.0000000000 1 1 1369.2800000000 93.0000000000 7 50 93.0000000000 False False 95 153 93 70 67 102 71 5988 1375.3200000000 113 5988 21 18 1374.7700000000 1376.1400000000 1.3700000000 119 8583 1.0000000000 1 1 1375.3200000000 73.0555555555 18 50 73.0555555555 False False 60 80 56 69 77 89 96 53 63 85 69 100 50 58 94 61 91 64 5989 1382.7200000000 113 5989 10 10 1381.4800000000 1383.3300000000 1.8500000000 121 8582 1.0000000000 1 1 1382.7200000000 87.0000000000 10 100 87.0000000000 False False 55 55 150 66 74 117 57 63 178 55 5990 1391.3100000000 113 5990 45 44 1390.1800000000 1392.1000000000 1.9200000000 125 489 2.0000000000 1 1 1391.3100000000 115.6818181818 44 100 115.6818181818 False False 108 67 80 265 78 55 145 152 107 186 65 92 225 77 140 144 81 65 180 104 118 153 68 102 95 80 62 154 59 69 191 53 123 115 88 54 101 87 143 71 336 103 187 62 5991 1395.2200000000 113 5991 5 5 1394.8700000000 1395.6900000000 0.8200000000 127 468 0.2857142857 8 14 1395.3700000000 260.6341726663 5 100 286.6000000000 False False 344 300 169 193 427 5992 1409.1000000000 113 5992 71 67 1408.4000000000 1409.7300000000 1.3300000000 131 8572 1.0000000000 1 1 1409.1000000000 80.0447761194 67 100 80.0447761194 False False 70 50 78 57 74 118 64 103 77 103 72 70 65 62 95 67 75 57 85 123 58 89 106 73 64 74 78 60 56 78 69 59 84 116 89 105 84 79 97 88 104 74 87 59 102 58 68 52 76 110 97 101 61 91 116 69 64 109 114 54 66 87 75 58 101 72 67 5993 1412.1000000000 113 5993 37 35 1411.6900000000 1412.5500000000 0.8600000000 132 8571 1.0000000000 1 1 1412.1000000000 92.6000000000 35 100 92.6000000000 False False 124 100 116 107 54 144 96 93 72 139 55 197 60 78 84 55 86 96 64 68 61 71 161 136 60 62 113 81 95 74 65 70 69 171 64 5994 1414.1400000000 113 5994 5 5 1413.9000000000 1414.3800000000 0.4800000000 133 8573 1.0000000000 1 1 1414.1400000000 198.0000000000 5 100 198.0000000000 False False 226 167 126 244 227 5995 1418.8200000000 113 5995 95 94 1418.2300000000 1419.3800000000 1.1500000000 135 6261 2.0000000000 1 1 1418.8200000000 259.6063829787 94 100 259.6063829787 False False 210 261 201 285 234 220 291 288 297 259 364 506 292 325 255 190 314 339 336 281 271 216 244 324 315 289 245 410 146 220 270 203 182 240 147 168 280 186 205 149 365 277 284 251 240 414 265 269 196 233 294 238 302 347 366 396 232 289 210 257 275 214 362 215 211 241 165 265 285 320 278 310 267 219 188 205 242 205 178 128 259 180 297 258 184 220 179 280 243 298 203 393 294 159 5996 1422.4800000000 113 5996 30 27 1421.8600000000 1423.2800000000 1.4200000000 136 8576 0.6000000000 5 5 1422.6500000000 115.8540327666 27 100 85.2222222222 False False 60 61 67 265 56 61 112 108 87 56 82 57 61 108 73 95 71 66 68 102 71 60 85 200 59 56 54 5997 1428.5400000000 113 5997 87 79 1427.9800000000 1429.3200000000 1.3400000000 138 8574 1.0000000000 1 1 1428.5400000000 88.3164556962 79 100 88.3164556962 False False 74 125 63 79 106 112 82 126 71 139 73 93 64 70 74 113 149 84 57 83 115 114 107 69 104 58 79 75 81 63 64 108 89 61 135 81 95 62 111 135 115 90 69 92 58 69 121 95 88 130 77 104 91 67 88 95 72 70 78 106 92 106 63 97 71 54 78 55 77 62 101 107 83 86 111 87 54 99 76 5998 1442.1600000000 113 5998 96 80 1441.4000000000 1443.0100000000 1.6100000000 143 8580 1.0000000000 1 1 1442.1600000000 93.7625000000 80 100 93.7625000000 False False 56 72 88 97 85 118 92 85 100 118 148 86 76 99 86 96 104 132 53 85 85 89 111 96 69 134 72 84 83 110 85 129 92 105 109 66 111 113 169 119 77 79 77 90 76 105 123 114 118 118 66 84 140 58 101 76 69 70 90 131 100 92 95 100 69 74 78 66 121 100 85 72 66 101 72 106 55 115 105 60 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 5999 1445.6600000000 113 5999 6 5 1445.2300000000 1446.0100000000 0.7800000000 144 497 0.8684210526 38 38 1445.6500000000 100.0000000000 5 100 281.2000000000 False False 153 69 68 1002 114 6000 1450.3200000000 113 6000 5 5 1450.0800000000 1450.5200000000 0.4400000000 146 6517 0.8000000000 2 5 1450.3100000000 117.0258830986 5 100 378.8000000000 False False 458 253 227 548 408 6001 1455.6100000000 113 6001 97 94 1454.9500000000 1456.1600000000 1.2100000000 149 6243 0.8181818181 7 11 1455.5800000000 107.8756408651 94 100 206.7659574468 False False 206 134 159 280 212 172 259 226 187 372 266 388 238 167 215 143 153 283 307 164 150 173 199 228 286 226 254 337 160 218 144 212 146 228 120 106 280 123 221 92 343 189 251 151 264 426 327 206 150 160 218 180 258 293 296 330 173 199 139 204 273 121 301 134 147 113 75 205 241 219 179 267 175 185 119 141 139 125 88 90 273 123 237 348 159 213 98 236 146 245 183 288 251 108 6002 1462.6200000000 113 6002 91 81 1461.0100000000 1464.1100000000 3.1000000000 150 553 3.5384615384 2 13 1462.9100000000 4611.7093981693 81 100 1397.8024691358 False False 206 630 8124 2559 2398 9978 67 560 9700 107 668 1678 148 313 3957 105 1700 2128 142 253 1238 286 475 689 4485 104 697 863 2268 70 279 2388 1531 1759 163 271 611 3751 755 1722 195 1960 845 537 216 438 2136 1473 986 194 155 903 251 1792 1171 2052 179 3805 147 687 3034 330 2907 6673 792 485 232 215 491 92 272 86 127 351 701 148 189 414 151 177 5407 6003 1477.3400000000 113 6003 89 88 1476.6100000000 1478.3400000000 1.7300000000 156 736 0.8803418803 66 117 1477.3100000000 607.2611962344 88 100 1542.7045454545 False False 3568 1972 1903 957 379 3957 76 1915 2914 621 1178 460 277 4848 380 1782 1698 451 959 4727 1875 3362 1317 1244 625 394 1285 1873 97 1517 377 2014 1060 939 2627 1150 2971 1827 1400 735 1847 482 2054 888 1414 674 3561 1500 272 449 2264 1104 885 1789 1073 981 624 1885 683 1281 1314 1572 1782 93 362 5264 571 2769 1569 2590 2412 2749 661 2840 441 3567 131 646 4308 66 2122 754 2885 1060 1686 560 406 1157 6004 1482.8300000000 113 6004 5 5 1482.6200000000 1482.9000000000 0.2800000000 158 795 0.7058823529 29 34 1482.7800000000 189.3279749864 5 100 238.8000000000 False False 281 227 150 208 328 6005 1500.0000000000 113 6005 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 5 31 1500.0000000000 2987.9519532337 94 100 7273.0212765957 False False 7114 7940 6033 5790 4966 11372 9433 10451 14444 7711 7133 9273 4717 13358 5384 10380 11897 6823 11314 10413 9175 5757 7059 8076 9589 4315 6409 8808 6037 4421 7817 5346 5877 6959 4369 6665 7067 6299 8318 5425 9270 8984 4965 6696 6655 8218 5159 4067 8120 6606 5230 2968 5923 7987 8076 7816 8917 5772 5529 3014 5285 8840 7478 8632 5514 9224 7689 3086 5206 9286 13849 6346 3977 7819 5918 6646 6594 8844 4467 6687 7960 7568 7642 11534 9821 4625 9159 6289 6519 5163 5125 8513 6986 5667 6006 1509.4100000000 113 6006 11 11 1509.0400000000 1509.7300000000 0.6900000000 165 640 2.0000000000 1 1 1509.4100000000 76.9090909090 11 83 76.9090909090 False False 56 65 86 75 95 80 87 88 60 90 64 6007 1513.7700000000 113 6007 5 5 1513.5800000000 1514.0000000000 0.4200000000 166 660 0.7551020408 13 49 1513.8300000000 606.6970771768 5 100 1668.2000000000 False False 3155 2861 812 562 951 6008 1522.6900000000 113 6008 133 88 1521.1400000000 1525.1000000000 3.9600000000 170 695 0.3076923076 2 13 1524.3800000000 4478.8981752428 88 100 454.3181818181 False False 191 187 249 176 238 295 98 177 158 7360 289 190 165 180 116 195 131 199 226 250 204 327 211 253 343 4716 375 295 58 163 2568 155 419 119 263 298 223 333 231 428 170 264 299 355 252 273 210 190 124 155 428 184 216 205 217 121 159 218 146 92 87 107 265 99 104 387 281 169 186 177 164 184 100 138 2721 222 118 5117 255 62 247 256 191 345 114 223 140 191 6009 1528.3800000000 113 6009 84 82 1528.0000000000 1529.2600000000 1.2600000000 171 859 0.4705882352 13 17 1528.3600000000 174.7522752880 82 100 382.9634146341 False False 428 470 211 396 176 476 149 476 502 463 371 228 419 182 280 455 279 453 662 648 180 345 391 628 685 371 104 129 275 621 202 514 532 316 370 436 1005 596 315 227 564 823 443 314 311 143 378 812 383 421 511 267 255 336 732 383 236 154 192 547 104 234 724 215 368 434 368 239 319 153 391 485 641 79 517 265 299 369 193 396 215 224 6010 1545.2000000000 113 6010 83 78 1544.7200000000 1545.7100000000 0.9900000000 179 890 2.0000000000 1 4 1545.1400000000 107.1689233775 78 100 164.0897435897 False False 215 223 84 146 71 137 146 194 599 65 119 67 83 64 174 156 126 150 245 225 58 129 119 135 482 104 166 94 284 183 184 131 137 120 135 126 133 185 177 122 66 177 91 144 97 100 121 125 86 110 126 159 163 106 134 73 183 80 378 206 246 184 187 122 430 413 259 63 602 279 64 82 167 71 62 131 61 158 6011 1554.2400000000 113 6011 82 79 1553.3600000000 1555.1500000000 1.7900000000 184 8570 1.0000000000 1 2 1554.2000000000 111.1387489492 79 100 154.4303797468 False False 128 100 54 196 88 59 108 134 347 144 235 141 146 79 138 298 210 131 136 92 199 104 146 290 218 133 89 107 198 261 154 141 158 83 227 144 157 107 332 105 87 153 169 96 125 334 157 243 85 142 65 147 81 223 65 143 137 146 107 138 98 116 178 104 128 239 145 211 97 100 361 130 230 119 277 86 260 50 111 6012 1562.7700000000 113 6012 8 8 1562.3400000000 1563.4000000000 1.0600000000 187 6698 2.0000000000 1 1 1562.7700000000 78.0000000000 8 50 78.0000000000 False False 74 81 51 70 102 118 53 75 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 6013 1568.1200000000 113 6013 82 81 1567.7100000000 1568.4500000000 0.7400000000 189 836 0.1351351351 3 37 1568.1200000000 1933.1222801643 81 100 582.5308641975 False False 1392 90 434 142 93 257 1330 352 527 1112 151 492 1307 120 1747 181 141 905 2017 221 778 161 209 74 1333 159 602 187 218 85 1519 206 113 1190 137 108 134 87 590 69 1558 774 669 181 73 95 1615 723 540 123 82 1301 123 201 115 1164 193 109 107 722 83 2623 85 386 113 492 183 741 930 432 1970 749 336 689 94 726 1269 752 490 904 1700 6014 1571.6100000000 113 6014 80 78 1570.4500000000 1572.5600000000 2.1100000000 191 1058 5.5000000000 1 2 1571.6200000000 100.0000000000 78 100 703.1025641025 False False 223 386 773 402 868 1044 845 1586 4132 467 417 894 139 788 112 390 1872 567 322 167 942 854 654 2045 655 213 476 2379 182 704 215 774 195 300 244 959 324 606 94 528 745 518 87 646 978 330 722 1511 1208 284 360 360 322 528 412 106 241 132 960 745 572 909 257 188 227 327 1818 569 105 3790 380 299 1263 326 276 85 1418 1101 6015 1579.4500000000 113 6015 24 21 1578.8700000000 1581.7000000000 2.8300000000 194 7869 2.0000000000 1 1 1579.4500000000 132.8571428571 21 100 132.8571428571 False False 78 234 121 121 131 190 178 64 74 112 105 67 86 202 68 206 71 300 127 64 191 6016 1583.6600000000 113 6016 38 35 1583.2100000000 1584.4600000000 1.2500000000 197 1024 0.9130434782 21 23 1583.6100000000 169.3227775607 35 100 269.2000000000 False False 331 64 52 293 380 134 63 240 524 106 134 445 389 214 228 60 552 268 438 681 354 292 404 336 533 64 327 394 81 71 82 202 263 302 121 6017 1600.8300000000 113 6017 81 63 1599.5400000000 1602.6000000000 3.0600000000 206 8622 1.0000000000 1 1 1600.8300000000 412.1428571428 63 100 412.1428571428 False False 109 773 130 65 151 434 1213 1206 465 235 237 529 721 73 272 102 248 281 555 269 770 93 94 636 55 231 194 287 60 187 83 756 163 201 260 1107 667 126 889 858 472 804 138 91 788 263 100 61 76 92 259 288 60 101 3860 82 513 174 271 264 67 881 475 6018 1613.1100000000 113 6018 89 79 1610.7600000000 1615.4400000000 4.6800000000 210 8621 1.0000000000 1 1 1613.1100000000 394.0253164556 79 100 394.0253164556 False False 549 180 81 267 212 113 150 93 755 75 797 250 409 113 78 967 647 188 225 448 87 1311 106 945 238 141 557 69 476 1164 370 372 155 901 70 1166 131 1137 1026 1286 254 126 138 88 1288 840 1074 292 292 97 159 95 464 90 54 103 171 130 849 261 120 111 69 222 112 227 678 112 72 121 122 207 815 400 1237 98 914 190 131 6019 1619.7400000000 113 6019 20 17 1618.8000000000 1620.8300000000 2.0300000000 215 6387 1.0000000000 1 2 1619.4600000000 100.0000000000 17 80 111.6470588235 False False 113 91 92 52 76 197 103 182 53 77 80 77 61 95 92 376 81 6020 1629.3200000000 113 6020 66 63 1628.4100000000 1630.4800000000 2.0700000000 220 1259 0.8400000000 59 125 1629.1000000000 2647.3052854484 63 100 2102.7301587301 False False 3744 78 72 813 733 82 71 5602 267 5764 3124 719 69 7679 6480 61 2264 169 594 87 114 7391 382 78 112 187 623 2902 282 59 1368 8663 4318 1853 335 115 8151 5702 5556 155 669 99 656 71 584 8730 68 519 144 2057 409 476 6475 399 220 236 380 5462 3419 3243 1454 8881 1003 6021 1645.4500000000 113 6021 65 60 1644.8500000000 1645.9900000000 1.1400000000 228 1342 1.6666666666 2 3 1645.4000000000 511.4975432923 60 100 241.0666666666 False False 113 138 540 62 1310 200 183 552 107 89 113 274 287 86 94 94 93 67 352 322 169 92 407 168 170 341 103 80 82 230 263 58 542 150 194 51 67 809 212 260 197 180 94 785 902 78 75 63 137 92 283 104 833 91 268 95 144 97 313 109 6022 1663.8700000000 113 6022 5 5 1663.5700000000 1663.9600000000 0.3900000000 236 1145 0.7777777777 35 63 1663.6800000000 1086.0744519994 5 100 1749.2000000000 False False 2133 1449 1038 1685 2441 6023 1666.9400000000 113 6023 65 57 1666.3800000000 1669.9400000000 3.5600000000 236 1150 3.7142857142 2 7 1667.1000000000 3147.0941068432 57 100 874.7719298245 False False 210 136 77 231 2810 3749 258 208 1592 76 60 264 391 419 2737 57 3743 72 85 803 219 1822 65 364 193 1879 1608 119 1418 3572 4156 205 154 94 3171 1092 3565 198 375 88 109 98 247 246 91 135 87 364 156 137 184 1061 102 2632 123 1627 128 6024 1683.1200000000 113 6024 37 32 1682.5900000000 1683.8700000000 1.2800000000 242 6119 0.3750000000 7 8 1683.0900000000 165.8029148218 32 100 80.0312500000 False False 62 63 60 73 100 86 69 63 97 67 124 64 89 87 130 64 72 78 82 129 83 68 60 84 89 118 55 50 55 84 67 89 6025 1692.2500000000 113 6025 7 5 1691.9300000000 1692.3400000000 0.4100000000 244 8624 1.0000000000 1 1 1692.2500000000 68.0000000000 5 50 68.0000000000 False False 67 65 67 63 78 6026 1700.6400000000 113 6026 83 76 1699.5400000000 1701.3800000000 1.8400000000 248 1565 4.0000000000 1 1 1700.6400000000 178.5000000000 76 100 178.5000000000 False False 62 76 80 157 84 236 58 1112 177 150 166 107 150 145 115 63 151 126 89 1023 69 108 208 66 718 86 116 66 85 63 88 78 68 115 67 114 173 246 252 94 99 77 201 89 119 90 67 70 107 110 106 61 88 119 57 357 57 102 65 121 62 149 84 66 861 88 328 1262 73 292 123 87 276 120 84 242 6027 1706.7600000000 113 6027 14 14 1706.3900000000 1707.0600000000 0.6700000000 250 1603 2.0000000000 1 1 1706.7600000000 92.1428571428 14 100 92.1428571428 False False 68 53 112 78 69 108 73 61 125 130 103 90 160 60 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 6028 1709.8800000000 113 6028 92 92 1709.5100000000 1710.3500000000 0.8400000000 251 1469 0.9791666666 39 48 1709.8600000000 205.1207628368 92 100 521.1739130434 False True 419 578 563 523 463 735 803 767 919 182 692 908 679 446 395 220 364 702 968 952 682 261 743 688 787 132 113 676 503 494 263 80 434 636 368 492 692 385 414 481 1093 408 621 182 501 1038 665 86 310 641 479 85 639 955 703 545 580 492 336 559 637 651 298 352 174 407 82 656 627 1109 211 674 536 399 395 263 176 588 132 805 632 179 726 489 555 698 420 497 177 990 529 364 6029 1713.6000000000 113 6029 5 5 1713.5400000000 1713.7800000000 0.2400000000 252 1505 3.5000000000 1 4 1713.6200000000 146.1717435088 5 100 162.8000000000 False False 180 146 96 155 237 6030 1717.7500000000 113 6030 7 7 1716.8900000000 1718.1800000000 1.2900000000 254 8623 1.0000000000 1 1 1717.7500000000 68.4285714285 7 50 68.4285714285 False False 56 88 61 55 67 54 98 6031 1722.6600000000 113 6031 44 42 1722.1200000000 1723.5000000000 1.3800000000 256 1397 0.4000000000 33 75 1722.5800000000 1641.4619269692 42 100 471.0238095238 False False 75 104 5610 134 63 107 151 54 60 55 167 2612 90 73 2007 107 74 52 164 89 259 61 60 74 120 202 212 85 61 72 71 65 72 102 1551 84 4224 64 134 176 96 90 6032 1726.6400000000 113 6032 10 10 1726.1000000000 1726.9100000000 0.8100000000 257 8620 1.0000000000 1 1 1726.6400000000 64.7000000000 10 67 64.7000000000 False False 71 72 72 55 57 58 63 75 64 60 6033 1733.5800000000 113 6033 6 6 1733.1900000000 1733.9600000000 0.7700000000 259 1805 0.7317073170 2 41 1733.3600000000 689.5350266281 6 100 1298.1666666666 False False 1981 1237 1358 63 1074 2076 6034 1738.5100000000 113 6034 43 39 1737.2400000000 1739.3000000000 2.0600000000 260 8619 1.0000000000 1 1 1738.5100000000 104.5641025641 39 100 104.5641025641 False False 66 66 138 74 127 132 134 108 191 125 58 190 81 80 106 68 63 86 106 93 103 111 100 143 176 84 58 84 56 136 54 60 76 131 52 117 132 78 235 6035 1742.9400000000 113 6035 6 5 1742.8600000000 1743.1700000000 0.3100000000 262 1719 9.5000000000 2 2 1742.9800000000 100.0000000000 5 100 202.0000000000 False False 352 187 137 85 249 6036 1747.8600000000 113 6036 90 83 1747.3100000000 1749.7200000000 2.4100000000 265 1767 4.0000000000 1 1 1747.8600000000 186.4096385542 83 100 186.4096385542 False False 188 150 132 149 259 215 123 359 97 159 290 104 259 222 93 135 327 158 146 64 155 207 341 297 281 97 134 66 144 60 317 102 179 199 94 176 165 346 200 238 549 167 144 85 140 227 104 360 280 550 144 184 149 96 106 174 118 96 270 169 270 180 118 116 157 77 67 69 119 101 227 77 237 334 110 157 70 242 111 124 482 266 222 6037 1754.6900000000 113 6037 91 84 1753.9900000000 1756.5300000000 2.5400000000 269 1695 3.0000000000 1 1 1754.6900000000 286.2738095238 84 100 286.2738095238 False False 447 362 324 137 198 477 595 233 513 212 271 159 284 214 426 214 158 236 518 140 282 226 127 211 175 166 371 177 285 223 205 261 180 373 230 231 220 377 156 203 425 213 145 281 243 197 87 188 242 212 404 295 142 311 168 235 161 289 342 204 383 567 224 549 222 385 335 338 293 295 243 389 451 711 481 443 169 227 290 274 204 285 210 498 6038 1767.3300000000 113 6038 19 14 1766.7000000000 1768.1600000000 1.4600000000 272 1708 0.6000000000 4 5 1767.3500000000 100.7718719242 14 100 110.4285714285 False False 95 81 67 212 131 61 62 56 257 193 100 75 94 62 6039 1776.5800000000 113 6039 21 20 1776.2300000000 1777.7600000000 1.5300000000 276 1642 4.5000000000 1 2 1775.9600000000 360.0857053858 20 100 386.1500000000 False False 76 1930 69 68 65 911 918 67 75 94 57 81 120 57 57 1254 60 1596 97 71 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 6040 1785.3200000000 113 6040 12 8 1784.7400000000 1785.7000000000 0.9600000000 278 1664 0.2777777777 14 36 1785.2200000000 228.9507310948 8 67 159.8750000000 False False 68 142 295 107 251 139 132 145 6041 1790.6600000000 113 6041 13 13 1789.8000000000 1791.8200000000 2.0200000000 280 2223 45.0000000000 1 1 1790.6600000000 1437.3076923076 13 100 1437.3076923076 False False 58 65 88 4879 3023 74 2872 72 57 85 54 2879 4479 6042 1793.1700000000 113 6042 12 11 1792.8300000000 1793.9500000000 1.1200000000 280 2195 0.4500000000 9 20 1793.3000000000 212.3689166129 11 67 214.5454545454 False False 76 384 67 53 294 143 506 297 59 102 379 6043 1800.0000000000 113 6043 94 94 1799.8700000000 1800.1400000000 0.2700000000 283 5781 1.0000000000 4 28 1800.0000000000 2541.9380480118 94 100 11334.9148936170 False False 10091 11432 7823 8150 7142 14377 15826 14427 17447 18383 11721 14804 9432 16725 8459 14889 15848 10583 19129 14684 12487 7635 11856 11813 13736 8880 15007 14832 8040 7184 11360 11934 8110 10241 6177 9321 10113 8482 11645 7909 15842 13615 8542 9467 11296 15864 9721 8305 10874 9735 8920 6101 8867 13180 13829 15486 12604 9610 8939 6188 7359 11994 10794 12577 7812 12661 10909 6096 9361 14137 18633 9823 8211 10184 8828 9121 9845 12553 7333 9558 16788 10983 13222 26575 13699 8635 11132 11094 8716 8834 7378 16472 10079 8967 6044 1804.8100000000 113 6044 87 87 1803.4800000000 1806.5100000000 3.0300000000 284 2071 3.5000000000 1 4 1804.7800000000 578.1262113435 87 100 4360.4942528735 False False 8204 8734 2897 12626 1272 6434 382 2715 4927 385 1111 7555 531 3973 864 4681 11239 9413 855 11121 9393 3966 3707 1447 2961 182 944 7154 698 2922 228 6980 3868 3556 11080 3888 5887 2181 7156 3180 9042 1380 2019 3752 2037 828 3798 2739 1063 8112 2634 691 1076 9933 2169 3771 9758 9641 9136 3395 1369 2806 8432 385 1153 12240 1014 6343 8717 6125 4543 3002 1899 7360 8975 836 542 10301 133 8810 739 6799 938 1983 563 849 4236 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 6045 1813.6600000000 113 6045 89 88 1811.9800000000 1814.3500000000 2.3700000000 287 1851 0.5865384615 35 104 1813.6900000000 1184.6202797364 88 100 7381.8409090909 False False 5750 3984 3821 13000 13597 7090 13220 8003 7826 206 8885 13328 9293 6360 12804 620 9589 12714 7943 9850 11627 4842 9055 8059 8202 312 8009 8919 12020 2773 162 5009 10024 354 12479 11491 3436 9831 3908 8104 4866 9313 2768 9752 7898 8147 5665 9315 13127 13555 7805 7982 7754 5315 12786 419 14499 11794 11025 497 1700 2285 4966 14236 11866 9456 13014 4519 3933 6197 3807 4428 216 4828 106 5987 14347 198 6482 11898 10033 8654 5941 9109 3182 7782 9243 408 6046 1815.8100000000 113 6046 13 13 1815.2500000000 1816.3600000000 1.1100000000 287 2004 15.0000000000 1 1 1815.8100000000 11473.3076923077 13 83 11473.3076923077 False False 11066 12592 12385 11647 11786 10806 8761 11774 12338 11374 13447 9683 11494 6047 1818.0200000000 113 6047 22 21 1817.2800000000 1820.8800000000 3.6000000000 287 1922 7.0000000000 2 2 1817.8300000000 100.0000000000 21 100 3469.2857142857 False False 4933 232 68 5767 84 110 4144 246 7092 136 6999 8732 5414 7639 6682 7405 137 134 80 283 6538 6048 1827.0300000000 113 6048 32 25 1825.1000000000 1827.6100000000 2.5100000000 291 8627 1.0000000000 1 1 1827.0300000000 95.7600000000 25 100 95.7600000000 False False 84 56 56 130 91 130 113 71 68 67 71 122 91 123 81 66 150 107 65 149 75 66 125 154 83 6049 1835.5800000000 113 6049 5 5 1835.3500000000 1835.6800000000 0.3300000000 294 1829 0.7282608695 6 92 1835.6200000000 2963.0461957319 5 100 5945.2000000000 False False 11630 4397 3926 1476 8297 6050 1840.1400000000 113 6050 92 88 1839.1800000000 1841.1900000000 2.0100000000 296 2590 0.6976744186 23 43 1840.8200000000 1129.7817979732 88 100 634.6250000000 False False 202 348 413 502 293 434 752 662 474 8324 189 720 616 343 160 224 451 510 603 521 498 208 425 440 748 2719 727 489 440 222 2394 215 685 290 701 1135 215 317 335 1702 238 802 125 397 413 282 92 595 360 304 935 713 473 378 243 293 464 619 1307 259 82 119 229 470 487 673 123 369 164 331 121 68 103 216 864 368 400 5202 469 231 582 930 277 86 100 1221 395 229 6051 1848.2300000000 113 6051 6 6 1847.3300000000 1848.6600000000 1.3300000000 301 2516 1.3333333333 2 3 1848.2300000000 153.4472561310 6 100 422.1666666666 False False 1107 157 254 84 176 755 6052 1851.2800000000 113 6052 90 86 1850.2200000000 1851.8600000000 1.6400000000 301 2548 31.0000000000 1 1 1851.2800000000 1577.1976744186 86 100 1577.1976744186 False False 2405 611 458 187 265 1003 179 865 733 1339 319 95 2330 544 340 333 275 6652 4337 214 442 972 512 3202 1474 2170 180 73 534 858 381 10648 235 300 9417 1774 589 321 10990 441 7241 186 8467 688 323 369 912 180 1884 7560 4105 500 459 337 99 319 333 302 336 283 502 186 297 6543 118 780 477 699 511 306 115 765 1243 2856 164 1066 933 80 148 5000 1961 186 290 5978 344 211 6053 1856.5900000000 113 6053 75 73 1855.9600000000 1856.9100000000 0.9500000000 303 8626 1.0000000000 1 1 1856.5900000000 212.8767123287 73 100 212.8767123287 False False 85 123 78 286 104 77 244 145 484 495 258 137 125 111 420 442 276 270 116 306 388 218 498 192 62 138 160 146 161 60 126 103 309 94 220 98 144 650 515 104 239 92 351 579 383 269 129 186 321 236 380 55 79 61 141 237 67 112 97 128 104 101 101 209 236 70 211 275 140 285 88 464 146 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 6054 1860.3900000000 113 6054 81 78 1859.8500000000 1861.1400000000 1.2900000000 304 2385 0.4844720496 21 161 1860.5200000000 6389.8542416700 78 100 1579.5000000000 False False 1934 316 115 123 203 624 130 575 170 2022 202 2158 303 301 197 7049 3429 55 176 891 409 3161 1592 1885 401 1033 10893 140 56 9344 1423 536 195 10650 157 7322 94 9067 600 260 175 568 129 1520 6988 4583 251 378 293 219 216 138 92 267 157 263 5639 141 377 153 250 221 142 94 384 1347 2246 158 2365 373 52 4822 1598 163 119 5697 265 167 6055 1866.5800000000 113 6055 54 49 1865.7400000000 1867.2000000000 1.4600000000 305 2322 15.0000000000 4 6 1866.4800000000 828.8948361365 49 100 732.8367346938 False False 71 95 55 187 99 133 7435 97 97 72 81 104 98 158 6296 116 79 77 3689 73 142 187 86 200 85 73 100 56 87 65 147 105 56 79 109 201 107 63 130 52 72 5180 61 8823 83 115 97 176 60 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 6056 1872.2300000000 113 6056 6 6 1871.4300000000 1872.4300000000 1.0000000000 307 2280 0.6451612903 11 62 1872.0900000000 529.4174605202 6 100 1211.0000000000 False False 1717 1194 924 60 1376 1995 6057 1876.7300000000 113 6057 85 80 1874.7000000000 1877.5100000000 2.8100000000 308 3207 5.5000000000 2 6 1876.8000000000 1424.1243489414 80 100 925.7375000000 False False 731 205 180 106 189 377 335 504 242 2424 360 82 1184 107 176 133 80 3014 1802 116 329 446 1405 1537 1101 58 170 154 1037 135 6050 225 5382 630 193 99 6244 79 4411 3635 572 318 77 568 130 925 3554 1251 123 265 259 69 57 245 222 110 96 339 169 3611 100 308 115 156 169 54 431 1810 1397 293 2636 243 111 2732 912 364 84 3030 234 253 6058 1881.7600000000 113 6058 77 70 1880.8000000000 1882.3300000000 1.5300000000 311 3064 0.4814814814 23 81 1881.8200000000 2842.9791586712 70 100 586.0571428571 False False 1594 110 108 70 145 445 262 367 110 1491 195 80 94 98 3263 2510 109 151 526 407 977 489 85 78 156 185 209 172 1281 373 90 555 93 133 68 174 611 420 126 285 66 539 2970 3221 148 245 102 139 103 83 109 99 250 3072 115 143 112 257 130 127 266 2032 335 147 2246 1371 303 96 3306 197 6059 1883.8700000000 113 6059 9 7 1883.6800000000 1884.3300000000 0.6500000000 311 3125 10.0000000000 1 1 1883.8700000000 239.4285714285 7 100 239.4285714285 False False 327 87 253 180 150 287 392 6060 1893.5800000000 113 6060 27 26 1892.7700000000 1894.2700000000 1.5000000000 313 3296 0.5652173913 18 23 1893.5800000000 161.9869145063 26 100 144.8461538461 False False 300 99 138 93 170 104 92 100 61 62 172 79 175 67 115 86 641 152 528 59 62 114 56 58 90 93 6061 1900.0000000000 113 6061 94 94 1899.8600000000 1900.1200000000 0.2600000000 314 5485 0.9500000000 4 40 1900.0000000000 5202.5464703392 94 100 16833.6702127660 False False 17071 16597 10406 13213 10739 21892 25449 24424 25452 22277 16676 23313 14403 25625 12972 21263 24077 16104 30287 24732 18579 11044 19028 18428 23246 10968 18657 22103 12179 10160 17363 13940 12008 17445 8289 14433 17263 13776 18404 10891 23815 20735 13682 13086 18381 21902 13676 10328 15232 15877 12837 7021 13881 19826 22562 24153 18853 14736 12932 7598 12002 18705 17262 18481 11447 17510 16129 7058 13567 22012 30422 15415 10545 15136 12695 13891 14268 17726 9096 14060 20816 17616 19625 29722 20920 12322 18456 18400 13005 12527 9770 26749 15797 12924 6062 1909.4600000000 113 6062 5 5 1909.1800000000 1909.7000000000 0.5200000000 315 3384 0.4444444444 17 36 1909.2200000000 337.0810708891 5 100 417.6000000000 False False 541 767 288 155 337 6063 1914.4700000000 113 6063 78 77 1913.9100000000 1915.1600000000 1.2500000000 316 2703 0.8333333333 6 6 1914.4800000000 104.8353638115 77 100 315.9350649350 False False 173 172 205 404 222 395 145 729 334 306 401 390 88 195 201 387 609 405 417 107 677 753 577 362 274 93 162 308 533 289 450 134 279 184 848 171 452 361 467 301 87 626 221 299 431 515 406 197 439 315 392 374 142 138 137 223 225 439 96 292 216 228 232 67 363 371 106 584 127 295 396 187 177 74 602 290 58 6064 1917.5700000000 113 6064 5 5 1916.9400000000 1918.0800000000 1.1400000000 316 2697 0.2857142857 3 14 1917.5500000000 795.1428219550 5 100 475.6000000000 False False 701 559 291 293 534 6065 1920.6800000000 113 6065 17 16 1919.6500000000 1921.1800000000 1.5300000000 316 2677 0.3111111111 15 45 1920.8000000000 194.4793919452 16 83 132.6250000000 False False 152 56 65 56 97 64 118 101 102 62 453 110 470 66 76 74 6066 1927.8700000000 113 6066 10 10 1927.3600000000 1928.6900000000 1.3300000000 322 2779 0.6500000000 11 20 1927.7900000000 144.0568358774 10 60 129.9000000000 False False 164 65 65 81 70 81 300 338 80 55 6067 1932.6400000000 113 6067 38 30 1931.8900000000 1933.3600000000 1.4700000000 323 2969 0.2000000000 10 20 1932.6400000000 168.1070893835 30 100 86.4333333333 False False 83 53 178 69 67 72 79 55 54 71 64 83 70 100 107 126 87 100 65 92 77 122 75 109 94 72 90 113 67 99 6068 1934.8300000000 113 6068 5 5 1934.6100000000 1935.1800000000 0.5700000000 325 8625 1.0000000000 1 1 1934.8300000000 214.8000000000 5 100 214.8000000000 False False 230 203 130 198 313 6069 1940.2300000000 113 6069 89 88 1939.6700000000 1941.4700000000 1.8000000000 326 2884 32.0000000000 1 1 1940.2300000000 1722.8863636363 88 100 1722.8863636363 False False 559 485 526 3122 1390 1187 1754 2703 833 532 3455 3001 1603 832 1783 232 497 3471 3868 1103 618 824 2861 2370 4368 528 4894 525 785 502 239 479 5499 117 931 4460 322 2400 426 8319 389 3938 438 4636 5105 3404 929 3288 1789 1606 5319 3155 3344 495 2224 130 1912 661 4099 243 218 206 525 961 2158 962 1822 598 415 1345 463 491 65 1193 256 705 1645 651 1220 688 795 2624 681 2552 504 3795 2445 124 6070 1946.7400000000 113 6070 16 16 1946.1800000000 1947.2800000000 1.1000000000 327 3007 0.4166666666 6 12 1946.2300000000 332.5968354478 16 100 176.4375000000 False False 222 193 423 64 239 72 113 254 166 316 192 109 119 143 60 138 6071 1959.8300000000 113 6071 90 80 1958.6600000000 1960.8000000000 2.1400000000 332 5959 5.0000000000 1 1 1959.8300000000 198.4750000000 80 100 198.4750000000 False False 122 120 274 104 297 79 96 174 1249 557 104 80 120 165 90 241 107 592 92 191 71 224 147 181 512 103 103 56 204 387 154 76 261 107 278 110 170 58 91 164 836 506 178 102 98 208 111 83 491 170 109 54 153 194 102 72 160 148 80 144 102 103 229 169 61 229 173 186 157 99 576 133 74 200 64 620 71 94 147 81 6072 1964.4600000000 113 6072 15 15 1963.8100000000 1964.7900000000 0.9800000000 334 3701 0.1111111111 17 27 1964.4600000000 121.9383058098 15 100 74.6000000000 False False 98 86 72 75 109 55 83 64 66 51 69 90 62 72 67 6073 1978.6200000000 113 6073 62 56 1977.7500000000 1979.9100000000 2.1600000000 336 3718 0.1333333333 10 30 1978.5000000000 230.4228669918 56 100 105.4107142857 False False 81 64 100 102 72 78 135 92 111 80 96 132 104 94 161 138 104 169 155 88 104 67 178 106 142 66 67 291 71 145 105 109 55 83 68 93 125 105 122 73 78 104 138 127 122 71 61 83 69 50 129 109 115 99 139 78 6074 1984.1600000000 113 6074 5 5 1984.0400000000 1984.2800000000 0.2400000000 338 3740 0.9551282051 65 156 1984.1200000000 1145.0029315444 5 100 1635.6000000000 False False 2158 1564 966 1024 2466 6075 1987.2900000000 113 6075 47 34 1986.5300000000 1988.1600000000 1.6300000000 338 3795 2.0000000000 1 1 1987.2900000000 106.5000000000 34 100 106.5000000000 False False 72 72 114 80 54 77 234 109 87 116 100 101 78 114 134 95 105 169 94 78 89 124 144 207 60 60 81 66 109 52 74 238 152 82 6076 1997.3900000000 113 6076 84 83 1996.8800000000 1999.0700000000 2.1900000000 341 3873 8.0000000000 1 1 1997.3900000000 481.7349397590 83 100 481.7349397590 False False 102 243 434 844 460 422 188 541 636 2149 439 1531 476 207 326 322 1143 424 272 687 240 540 573 420 1507 553 515 156 194 1042 431 429 88 348 379 85 205 217 878 168 349 128 214 654 351 175 508 427 729 749 347 291 184 311 641 748 1100 174 84 137 477 471 387 127 502 189 202 262 175 401 1546 328 221 2370 678 174 400 376 169 147 172 653 442 6077 2003.0700000000 113 6077 10 9 2002.7300000000 2004.1900000000 1.4600000000 344 3911 0.3125000000 13 16 2003.1400000000 190.5680357970 9 100 99.2222222222 False False 84 200 117 50 55 161 95 70 61 6078 2014.0400000000 113 6078 5 5 2013.8400000000 2014.1700000000 0.3300000000 347 8186 0.4000000000 1 10 2013.9800000000 1219.5952129656 5 100 1298.2000000000 False False 1585 1268 837 971 1830 6079 2033.9400000000 113 6079 5 5 2033.5800000000 2034.2600000000 0.6800000000 354 3416 2.5000000000 2 2 2033.8600000000 100.0000000000 5 100 386.0000000000 False False 422 196 200 621 491 6080 2045.6300000000 113 6080 31 25 2044.7900000000 2046.7800000000 1.9900000000 359 8605 1.0000000000 1 1 2045.6300000000 89.2400000000 25 80 89.2400000000 False False 64 83 64 174 78 55 70 67 60 141 60 54 59 80 68 63 77 62 80 68 56 107 412 57 72 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 6081 2079.0800000000 113 6081 88 88 2078.5100000000 2080.6000000000 2.0900000000 374 3443 0.7272727272 28 99 2079.0900000000 1004.5543360598 88 100 5610.3522727272 False False 2577 2120 10950 3136 16396 22994 3415 5257 22341 10892 3680 4510 2677 2328 19785 1015 2873 4675 5717 3651 3441 1503 5059 3594 4716 10206 5590 2094 1119 8029 10435 3421 6260 405 3070 5552 1741 4024 1667 8883 2318 4066 987 5146 6900 3048 1876 3882 22962 2390 6052 4563 5750 2470 3203 639 2556 3009 3945 805 10826 1904 2207 1323 23352 3852 21141 16815 1911 3049 2596 1329 337 3231 3719 2596 4495 12866 5102 1116 2491 4184 1688 2762 897 6313 22699 545 6082 2091.6400000000 113 6082 60 46 2090.5900000000 2092.6200000000 2.0300000000 378 3581 3.0000000000 2 4 2091.6800000000 283.5509382977 46 100 139.7391304347 False False 86 65 57 62 72 102 89 718 58 109 66 59 62 127 135 61 71 141 379 180 303 153 126 232 153 112 62 83 67 203 128 120 72 76 63 68 93 115 72 83 63 68 765 152 227 70 6083 2112.7800000000 113 6083 17 14 2111.7400000000 2113.1700000000 1.4300000000 384 8604 1.0000000000 1 1 2112.7800000000 66.7857142857 14 40 66.7857142857 False False 65 53 63 79 53 66 78 73 55 61 60 66 96 67 6084 2127.7600000000 113 6084 6 5 2127.1600000000 2128.0800000000 0.9200000000 390 8606 1.0000000000 1 1 2127.7600000000 113.4000000000 5 80 113.4000000000 False False 57 116 62 175 157 6085 2136.3300000000 113 6085 67 65 2134.8700000000 2136.7800000000 1.9100000000 394 4418 0.7804878048 29 41 2136.3300000000 849.7543726073 65 100 261.9692307692 False False 148 302 420 81 219 118 73 223 530 197 105 64 340 479 346 185 380 59 202 198 579 346 243 109 547 402 466 91 123 312 838 384 434 533 355 225 93 205 348 359 326 350 364 153 327 397 442 361 59 198 72 280 78 68 112 60 167 79 87 304 276 88 229 362 128 6086 2142.3000000000 113 6086 74 74 2141.4500000000 2145.3000000000 3.8500000000 395 4300 0.9328859060 26 149 2142.3100000000 9634.1687475795 74 100 8498.0675675675 False False 1917 12429 2178 20362 1710 4308 9738 6733 131 3471 25178 3217 1705 3444 16516 22473 6418 2895 17100 928 5462 6453 26824 6075 11819 1877 3122 25463 20649 20138 1262 3177 12494 30621 16308 21113 633 23401 6832 3605 1022 9116 2746 15988 5900 5700 7356 16433 6719 16233 17150 20639 1953 1421 15534 4224 3031 3001 4710 13491 2039 450 1005 4352 2442 84 855 13566 4255 1275 3067 515 7056 5350 6087 2159.0400000000 113 6087 35 30 2157.9600000000 2159.8900000000 1.9300000000 400 4271 0.1739130434 23 46 2159.0800000000 291.4688688054 30 100 124.0000000000 False False 105 88 67 169 66 320 157 77 53 72 85 72 60 73 76 59 112 59 102 247 378 61 64 94 163 171 196 70 67 337 6088 2171.6000000000 113 6088 45 39 2170.6000000000 2173.4800000000 2.8800000000 401 4249 0.2000000000 7 35 2171.4900000000 374.1955699474 39 100 126.0512820512 False False 77 103 60 120 239 55 79 104 62 72 74 89 165 78 374 211 86 93 64 60 68 389 372 78 77 338 93 99 61 90 68 67 57 335 54 198 51 77 79 6089 2181.2200000000 113 6089 19 15 2180.2300000000 2181.8200000000 1.5900000000 402 4504 0.2941176470 13 17 2181.1900000000 118.0965697628 15 83 80.8000000000 False False 64 84 77 90 71 122 70 72 80 75 92 78 84 63 90 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 6090 2200.0000000000 113 6090 94 94 2199.8800000000 2200.1900000000 0.3100000000 411 5530 1.0000000000 4 47 2200.0000000000 5849.1008335002 94 100 15290.4468085106 False False 15028 17215 8685 12103 7993 23077 20267 22456 26261 18379 12979 27517 10951 24107 12964 18692 24737 16408 25608 22495 19554 10756 18682 17148 19696 10826 15037 19626 11428 7116 19969 10609 10414 15744 6035 14377 13658 11944 15286 11042 25142 22926 11644 13266 15740 21734 10913 8483 14294 15373 10964 5405 12878 17319 18617 23603 18827 12955 10819 5528 11570 18041 15798 15420 10723 18719 15601 5187 10446 21207 26778 15421 8775 15041 12128 11961 13502 17223 6254 13133 14728 15037 15815 25870 19989 9956 17428 14427 10480 10498 8112 25070 14247 9418 6091 2224.8900000000 113 6091 25 25 2224.2800000000 2225.5100000000 1.2300000000 420 4485 0.2777777777 10 18 2224.8900000000 114.8314483039 25 83 85.2000000000 False False 82 58 52 52 144 65 83 100 85 67 129 65 52 72 106 87 99 125 125 64 65 71 61 89 132 6092 2231.4500000000 113 6092 6 6 2231.1100000000 2232.4700000000 1.3600000000 423 8608 1.0000000000 1 1 2231.4500000000 75.6666666666 6 67 75.6666666666 False False 64 71 58 61 102 98 6093 2244.6500000000 113 6093 90 77 2242.3700000000 2245.7300000000 3.3600000000 427 3990 10.0000000000 1 1 2244.6500000000 242.6623376623 77 100 242.6623376623 False False 125 205 177 683 113 251 70 325 390 151 519 178 143 218 85 392 619 285 187 485 99 363 188 388 63 229 272 88 120 334 461 294 117 158 155 526 213 262 81 348 271 134 172 267 160 538 256 220 271 233 133 570 535 797 67 95 93 182 227 219 173 237 186 190 57 93 127 92 225 186 355 207 94 154 223 220 66 6094 2265.7200000000 113 6094 14 12 2264.7000000000 2266.7200000000 2.0200000000 432 8607 1.0000000000 1 1 2265.7200000000 98.4166666666 12 83 98.4166666666 False False 62 115 120 76 83 103 82 86 64 182 96 112 6095 2273.9200000000 113 6095 7 7 2272.9100000000 2274.5000000000 1.5900000000 435 5507 0.1904761904 19 21 2273.1400000000 113.7812295987 7 100 84.7142857142 False False 66 104 102 97 87 83 54 6096 2289.4300000000 113 6096 127 65 2284.7100000000 2293.3500000000 8.6400000000 438 4067 0.9178082191 23 146 2286.2100000000 2658.8582925323 65 100 11146.0769230769 False False 12265 7599 10975 10717 191 16896 15136 19545 9395 8344 13815 21568 17147 9304 4900 12953 10485 22520 134 21980 6150 89 2225 19752 11661 14906 7760 8627 7830 24272 10501 16213 2919 18510 20995 18557 5206 7689 9631 22379 21543 23233 10831 3768 9071 8792 12769 1807 9421 17656 8587 5315 2865 5210 4603 107 15541 253 5729 7370 22672 7448 15197 2482 20484 6097 2301.8100000000 113 6097 59 52 2300.9600000000 2302.7200000000 1.7600000000 440 4667 37.0000000000 1 1 2301.8100000000 371.7115384615 52 100 371.7115384615 False False 539 82 110 76 196 157 935 93 90 131 1937 893 74 61 102 95 233 312 58 227 70 154 362 56 82 357 106 193 203 351 232 62 85 89 307 1590 2261 86 111 88 112 74 836 75 66 64 776 54 1383 364 163 2116 6098 2303.6600000000 113 6098 5 5 2303.5200000000 2304.2500000000 0.7300000000 441 4722 2.0000000000 1 1 2303.6600000000 337.4000000000 5 100 337.4000000000 False False 469 337 248 168 465 6099 2341.9300000000 113 6099 5 5 2341.5000000000 2342.0900000000 0.5900000000 457 4621 0.8333333333 22 48 2341.8200000000 385.8542202262 5 100 515.6000000000 False False 639 534 285 389 731 6100 2352.2400000000 113 6100 28 22 2351.4500000000 2354.0500000000 2.6000000000 462 5610 4.0000000000 1 1 2352.2400000000 119.5454545454 22 100 119.5454545454 False False 359 71 86 85 61 58 249 92 129 72 72 109 66 94 85 71 65 234 365 55 58 94 6101 2359.6000000000 113 6101 84 78 2358.9600000000 2360.2600000000 1.3000000000 463 4780 5.6000000000 2 5 2359.5600000000 120.2587225975 78 100 146.7692307692 False False 209 74 59 205 160 101 203 144 95 205 271 96 130 159 222 231 258 199 178 302 146 167 147 132 92 91 60 150 75 239 80 118 190 67 244 95 111 175 214 97 53 136 63 104 196 254 403 133 126 86 148 169 183 133 72 84 110 140 62 195 68 128 91 129 80 77 171 119 110 195 113 85 234 100 87 354 134 132 6102 2369.3500000000 113 6102 5 5 2369.1400000000 2369.5200000000 0.3800000000 466 4738 0.7195121951 44 82 2369.3500000000 268.6456807863 5 100 422.8000000000 False False 535 350 288 162 779 6103 2408.9000000000 113 6103 5 5 2408.7100000000 2409.5600000000 0.8500000000 481 4535 0.7142857142 2 7 2409.0400000000 762.4532403811 5 100 793.2000000000 False False 810 845 543 423 1345 6104 2411.9800000000 113 6104 44 39 2410.7200000000 2415.1100000000 4.3900000000 481 6195 2.0000000000 1 1 2411.9800000000 93.0256410256 39 100 93.0256410256 False False 64 83 236 60 89 78 55 70 73 81 76 68 92 124 72 93 58 67 76 139 56 151 175 60 86 78 114 83 68 143 85 50 63 88 227 108 60 91 88 6105 2448.7200000000 113 6105 9 5 2447.7900000000 2450.3500000000 2.5600000000 491 8601 1.0000000000 1 1 2448.7200000000 112.8000000000 5 100 112.8000000000 False False 101 102 90 113 158 6106 2452.7200000000 113 6106 8 6 2452.0200000000 2453.5900000000 1.5700000000 491 8600 1.0000000000 1 1 2452.7200000000 103.8333333333 6 60 103.8333333333 False False 108 62 125 89 178 61 6107 2523.9900000000 113 6107 6 5 2523.6400000000 2524.1000000000 0.4600000000 512 8599 1.0000000000 1 1 2523.9900000000 104.2000000000 5 67 104.2000000000 False False 77 90 151 98 105 6108 2572.1700000000 113 6108 13 12 2571.4500000000 2572.8000000000 1.3500000000 524 4970 0.3076923076 18 26 2571.9200000000 133.9451879232 12 67 75.0833333333 False False 60 129 96 67 55 61 63 79 56 79 79 77 6109 2595.1600000000 113 6109 6 5 2594.9700000000 2595.7800000000 0.8100000000 528 8603 1.0000000000 1 1 2595.1600000000 106.6000000000 5 100 106.6000000000 False False 109 98 56 90 180 6110 2604.5200000000 113 6110 52 46 2603.1800000000 2606.2200000000 3.0400000000 530 8602 1.0000000000 2 2 2604.5400000000 101.0200462093 46 67 91.8260869565 False False 108 68 164 90 78 99 97 148 111 72 79 101 69 126 63 68 123 74 86 61 111 94 133 99 61 83 122 72 113 134 76 81 86 59 61 61 81 70 85 57 93 139 128 60 67 113 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 6111 2621.5400000000 113 6111 100 88 2619.1600000000 2625.0200000000 5.8600000000 531 5012 0.6558441558 28 154 2621.2200000000 5294.6560264758 88 100 14320.8295454545 False False 13661 12091 7050 16214 13458 19748 21244 20993 17084 2407 21375 14988 18358 14325 20099 8213 9465 20694 22981 18997 14540 7415 23574 20503 22020 1579 21049 8106 14272 10883 1145 5985 24782 3662 14772 24163 8449 19516 7737 17206 14034 23451 4561 23086 17894 22864 8344 19145 16906 17985 19311 22846 22656 12905 16334 5047 21597 12944 16036 6220 5948 6676 10124 19676 22745 19800 20011 14908 7915 10887 8434 6300 2095 10306 1564 15501 23374 3386 16574 14897 11861 20620 7739 19460 3757 22783 19402 4521 6112 2668.1200000000 113 6112 20 18 2667.2700000000 2669.4200000000 2.1500000000 546 4957 23.0000000000 1 1 2668.1200000000 155.1666666666 18 100 155.1666666666 False False 64 250 192 77 188 78 64 93 231 55 59 82 336 54 417 82 396 75 6113 2692.4000000000 113 6113 14 13 2691.8100000000 2693.7600000000 1.9500000000 554 6168 0.1875000000 9 16 2692.3900000000 175.3710658069 13 100 100.6153846153 False False 104 90 69 89 58 74 141 110 60 172 160 124 57 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 6114 2716.5000000000 113 6114 5 5 2716.3100000000 2716.8200000000 0.5100000000 561 4902 0.8550724637 52 138 2716.5000000000 659.9771913947 5 100 662.0000000000 False False 634 437 533 312 1394 6115 2721.8100000000 113 6115 57 49 2721.0600000000 2722.9500000000 1.8900000000 562 4852 32.0000000000 1 1 2721.8100000000 264.2653061224 49 100 264.2653061224 False False 58 112 64 102 94 1862 72 110 89 77 118 61 83 93 111 188 1191 163 62 70 985 211 156 278 170 199 163 93 74 71 106 169 63 68 88 61 94 75 98 56 71 82 89 71 1191 86 3144 75 82 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 6116 2733.7400000000 113 6116 12 12 2732.8000000000 2734.1000000000 1.3000000000 565 4805 0.3170731707 39 41 2733.5600000000 152.4999537100 12 100 96.1666666666 False False 65 84 55 69 159 56 62 163 165 87 68 121 6117 2742.2900000000 113 6117 6 5 2741.5000000000 2743.3900000000 1.8900000000 567 4877 10.0000000000 3 3 2742.3600000000 100.0000000000 5 100 159.6000000000 False False 141 118 124 93 322 6118 2789.5800000000 113 6118 69 63 2787.2400000000 2791.8800000000 4.6400000000 576 5261 2.0000000000 1 1 2789.5800000000 141.1111111111 63 100 141.1111111111 False False 183 78 270 193 146 120 327 277 64 157 136 153 137 83 128 216 91 165 237 61 130 87 110 218 67 158 109 274 249 74 135 87 297 63 74 59 200 62 255 104 170 132 100 64 87 126 62 83 99 175 124 97 92 65 98 76 72 304 249 134 123 80 244 6119 2800.0000000000 113 6119 94 94 2799.8600000000 2800.2300000000 0.3700000000 578 5699 0.9534883720 5 43 2800.0000000000 2759.7148942854 94 100 6760.8191489361 False False 7630 5882 3415 5100 2009 11444 11398 10044 10268 10069 3516 13049 4650 10725 5951 9321 9319 6562 10996 11161 8929 5153 9092 7916 6653 6806 5272 9425 3106 2757 10354 4646 4149 5055 2896 6738 4833 3730 6285 4561 12396 10829 5531 6036 6805 11341 5303 4439 5756 5435 4520 2690 6262 9477 7996 12211 7627 4971 5840 3491 5581 7951 5671 7813 3140 8050 5980 3144 6014 8499 10921 7299 4148 6313 4578 5137 6402 6120 2584 4500 5559 6896 7327 12148 11163 5789 7268 5369 3997 3767 3299 12020 6812 4437 6120 2832.9800000000 113 6120 5 5 2832.5500000000 2833.3600000000 0.8100000000 585 5158 0.8395061728 51 162 2833.0900000000 1087.6195960569 5 100 1666.4000000000 False False 1612 883 1239 890 3708 6121 2866.3200000000 113 6121 6 6 2865.6200000000 2866.7000000000 1.0800000000 593 5220 32.0000000000 1 1 2866.3200000000 247.1666666666 6 100 247.1666666666 False False 247 135 221 52 154 674 6122 3006.9000000000 113 6122 7 7 3006.5300000000 3007.3900000000 0.8600000000 622 8617 1.0000000000 1 1 3006.9000000000 60.8571428571 7 33 60.8571428571 False False 59 60 55 67 60 65 60 6123 3085.1400000000 113 6123 22 22 3084.3600000000 3086.7600000000 2.4000000000 638 5227 0.2105263157 14 19 3085.3200000000 119.7035063510 22 83 75.2727272727 False False 65 98 78 74 53 76 83 108 58 53 98 52 99 68 100 58 80 51 110 60 74 60 6124 3200.0000000000 113 6124 94 94 3199.5400000000 3200.3900000000 0.8500000000 663 5641 0.7878787878 5 33 3200.0000000000 1458.2480610487 94 100 3255.6914893617 False False 5032 1730 1489 1579 491 8294 4871 3215 3488 6686 656 7853 2632 3463 4195 4411 3196 2688 3480 6788 5201 3371 6368 4870 1784 4956 1148 5011 642 743 7020 2332 2431 1195 1515 4380 1165 952 2046 2528 8258 7054 2194 3017 2439 7963 2981 1742 2153 1676 2104 1891 3650 5385 4341 8169 2697 1910 3469 2321 3357 5536 1208 3169 676 2911 2482 1768 3144 2352 4496 3651 1522 2605 2315 2346 2681 1737 925 1363 1158 3947 2242 5935 7273 3294 2408 1842 1122 907 1392 7624 4010 1328 6125 3345.7600000000 113 6125 35 30 3344.4500000000 3348.0400000000 3.5900000000 697 5137 0.6800000000 2 25 3345.6700000000 454.9373142138 30 100 212.1333333333 False False 115 89 85 642 201 138 88 132 324 150 162 86 343 121 92 154 88 65 176 316 375 108 170 192 106 271 1144 90 116 225 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 6126 3600.0000000000 113 6126 94 94 3599.3600000000 3600.9000000000 1.5400000000 769 5661 0.8461538461 5 26 3600.0000000000 2929.4554571906 94 100 2250.0106382978 False False 4378 753 846 704 204 10182 2470 1403 1574 8950 311 4348 2023 1428 3514 2193 1424 1104 1192 3561 3822 2799 4781 4510 875 5845 461 3542 279 302 4624 1681 1836 532 1109 2989 553 403 1017 1897 7976 5178 1182 1492 1151 9991 2514 1026 945 654 1024 1533 2231 3268 2798 9042 1450 954 1925 1910 2280 5961 575 1464 296 1284 1210 1265 2043 874 2060 1555 782 1381 1129 1318 1006 784 464 528 477 3287 1012 4330 5412 2123 1133 770 590 342 757 4431 3246 669 6127 985.1800000000 114 6127 7 7 983.2400000000 985.9300000000 2.6900000000 1 8618 1.0000000000 1 1 985.1800000000 69.1428571428 7 50 69.1428571428 False False 70 66 77 69 76 65 61 6128 998.8200000000 114 6128 94 94 998.4400000000 999.4000000000 0.9600000000 6 6782 1.0000000000 5 11 998.7600000000 401.1205583717 94 100 2114.8191489361 False False 2134 2078 1895 2347 2166 2483 2327 2602 2731 1700 2332 3134 1941 2826 2010 2013 2646 2345 3027 2532 2335 1788 2031 2423 2567 2032 1061 2321 1776 1979 2406 1365 1702 1944 1718 1837 2234 1718 2079 1752 2729 2350 1734 1945 2350 2307 1933 2096 1996 2087 1774 1716 2241 2376 2446 2777 2023 1964 1723 1596 2063 2556 2401 2166 1427 2266 1984 1855 1804 2398 3044 2215 1960 2030 1822 1779 1951 2184 1859 1627 1511 1983 2719 1655 2415 2002 2025 2148 1925 2283 1907 2633 2112 1584 6129 1005.5800000000 114 6129 96 92 1004.1100000000 1006.0400000000 1.9300000000 7 8609 1.0000000000 1 1 1005.5800000000 327.3586956521 92 100 327.3586956521 False False 282 316 270 312 320 415 386 433 470 156 357 454 312 470 309 388 438 373 425 379 329 259 352 383 402 334 123 401 280 261 397 307 355 237 258 301 236 320 221 480 368 211 290 325 449 259 351 334 352 279 257 310 374 389 460 309 271 291 275 305 391 342 345 258 397 332 268 292 457 486 303 306 278 276 248 288 419 269 295 106 319 457 341 279 351 282 229 305 254 438 301 245 6130 1015.8600000000 114 6130 150 94 1013.9000000000 1017.2300000000 3.3300000000 10 8611 1.0000000000 1 1 1015.8600000000 262.9680851063 94 100 262.9680851063 False False 312 318 143 198 203 470 355 360 329 322 195 387 295 301 216 300 293 220 291 271 234 159 475 306 282 281 193 189 165 159 256 69 258 238 111 242 128 289 271 227 300 301 131 289 268 216 260 268 212 234 319 134 290 281 219 311 306 250 283 325 74 295 241 208 226 282 279 140 261 225 369 348 298 322 300 325 250 280 179 290 191 493 351 489 310 184 274 281 210 199 196 256 298 287 6131 1020.4300000000 114 6131 95 93 1018.6400000000 1023.5300000000 4.8900000000 10 8610 1.0000000000 1 1 1020.4300000000 314.4086021505 93 100 314.4086021505 False False 292 396 223 284 273 440 490 344 433 256 186 384 208 409 156 545 399 476 479 370 397 228 363 379 287 304 132 358 287 221 295 151 201 393 204 243 190 190 237 404 388 384 286 324 392 199 452 405 493 254 207 300 368 395 354 497 222 252 76 249 365 188 515 174 535 438 193 105 447 489 231 87 217 230 291 295 406 303 568 245 416 342 399 381 223 212 370 321 261 270 411 209 99 6132 1030.9400000000 114 6132 60 59 1030.4500000000 1031.3500000000 0.9000000000 15 8613 1.0000000000 1 1 1030.9400000000 146.5423728813 59 83 146.5423728813 False False 58 71 159 314 179 346 86 134 221 393 303 153 198 96 206 153 155 102 105 128 141 78 67 66 59 152 144 143 102 140 80 62 100 175 144 88 65 326 56 166 269 137 55 69 207 298 75 60 193 59 122 242 306 138 101 116 148 59 78 6133 1033.8800000000 114 6133 72 72 1033.4100000000 1034.5900000000 1.1800000000 16 8612 1.0000000000 1 1 1033.8800000000 175.7361111111 72 100 175.7361111111 False False 89 262 522 254 537 128 101 50 378 672 494 201 297 279 82 206 163 157 110 76 55 189 64 99 111 69 99 57 279 223 77 63 220 66 167 119 59 100 80 70 191 204 124 86 55 68 471 161 257 370 187 75 90 276 215 52 107 71 290 93 59 169 349 307 223 150 123 52 69 212 89 84 6134 1043.9700000000 114 6134 7 7 1043.1100000000 1044.6100000000 1.5000000000 20 6135 0.4000000000 1 5 1044.1200000000 235.3060942182 7 100 769.5714285714 False False 646 52 54 1777 1570 210 1078 6135 1052.3800000000 114 6135 20 5 1049.5100000000 1054.3500000000 4.8400000000 20 8614 1.0000000000 1 1 1052.3800000000 136.0000000000 5 100 136.0000000000 False False 136 183 90 133 138 6136 1060.6200000000 114 6136 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 6 46 1060.6400000000 14143.5122757523 5 100 49682.8000000000 False False 46515 47166 51018 34952 68763 6137 1077.8600000000 114 6137 14 12 1076.8000000000 1079.3300000000 2.5300000000 24 6800 0.7500000000 4 4 1077.9000000000 117.0273589571 12 60 114.1666666666 False False 57 59 238 272 67 75 104 77 61 52 83 225 6138 1087.1600000000 114 6138 80 71 1086.1600000000 1087.9500000000 1.7900000000 27 8615 1.0000000000 2 2 1087.1600000000 102.8314900097 71 100 143.6760563380 False False 162 102 88 98 125 75 59 360 187 165 144 104 69 153 89 173 77 86 116 93 127 235 369 262 86 184 74 295 56 127 297 93 153 76 250 91 224 284 308 149 94 175 60 144 214 184 160 131 90 98 104 197 92 66 185 120 67 96 64 58 104 264 103 238 73 102 149 78 190 129 107 6139 1091.6500000000 114 6139 92 90 1090.5700000000 1093.2700000000 2.7000000000 27 54 0.4000000000 6 15 1091.5900000000 510.0361555802 90 100 316.0111111111 False False 251 183 123 138 140 237 144 272 192 2518 237 267 136 291 55 182 204 192 370 279 321 161 258 359 364 107 1283 529 151 57 173 1533 227 465 105 170 360 167 321 169 519 274 266 135 317 470 186 81 239 295 51 154 304 320 268 227 176 77 90 197 197 192 78 142 140 215 59 131 546 148 72 167 236 186 207 156 221 1331 270 109 3488 255 268 168 171 238 86 254 166 207 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 6140 1103.7200000000 114 6140 94 94 1103.0200000000 1104.2200000000 1.2000000000 30 82 1.0000000000 18 28 1103.6900000000 240.9426071042 94 100 742.8191489361 False False 626 680 433 443 365 1051 594 473 907 984 534 568 282 980 572 1268 1019 558 547 885 925 786 608 706 386 1202 624 402 542 505 1081 928 1216 358 723 242 115 732 725 615 194 1216 233 1031 485 746 654 931 1484 408 378 935 552 185 410 533 722 631 781 1195 372 853 77 1004 1069 1374 1053 1093 482 436 663 622 997 683 1168 646 1280 1810 1305 1279 707 659 691 1384 1105 535 757 203 591 885 941 279 452 1476 6141 1111.4900000000 114 6141 5 5 1110.7000000000 1111.8700000000 1.1700000000 32 96 2.6666666666 3 3 1111.8200000000 100.0000000000 5 100 147.8000000000 False False 209 80 112 81 257 6142 1132.0800000000 114 6142 116 89 1130.4200000000 1133.2900000000 2.8700000000 36 8616 1.0000000000 1 1 1132.0800000000 210.6741573033 89 100 210.6741573033 False False 206 99 163 113 452 145 96 265 531 80 145 166 410 163 338 327 185 219 261 170 204 193 72 94 349 226 121 213 511 227 148 97 116 213 297 132 93 139 422 267 201 151 75 292 513 168 195 226 67 101 67 177 183 118 259 294 92 55 242 173 314 390 268 291 136 202 371 223 185 118 168 170 534 135 185 259 165 258 93 195 391 176 131 54 149 200 149 80 443 6143 1146.1500000000 114 6143 23 19 1145.2200000000 1146.9900000000 1.7700000000 40 8565 1.0000000000 3 3 1146.1500000000 100.0000000000 19 100 81.8421052631 False False 52 92 68 79 53 77 78 88 123 67 140 76 123 61 70 73 85 87 63 6144 1161.8900000000 114 6144 97 89 1161.4400000000 1163.4000000000 1.9600000000 42 8861 1.0000000000 1 1 1161.8900000000 119.2247191011 89 100 119.2247191011 False False 136 123 124 75 88 197 92 138 196 154 60 83 65 173 178 181 86 118 205 179 107 101 139 68 106 104 99 142 69 177 76 138 93 133 163 69 127 88 148 108 207 142 97 91 69 83 155 108 89 53 89 87 99 148 112 103 95 124 145 130 176 151 85 58 83 177 78 59 138 156 133 148 166 139 167 105 138 75 99 191 87 130 62 122 98 136 77 100 145 6145 1178.0000000000 114 6145 32 31 1176.9100000000 1179.3700000000 2.4600000000 49 114 0.7333333333 22 30 1178.2800000000 899.1306720018 31 100 507.0322580645 False False 842 73 501 909 135 829 324 105 163 571 656 720 583 96 988 942 848 855 628 72 884 677 395 268 67 715 1030 138 439 195 70 6146 1182.3200000000 114 6146 12 12 1181.8400000000 1182.8300000000 0.9900000000 50 8863 1.0000000000 1 1 1182.3200000000 59.1666666666 12 33 59.1666666666 False False 56 55 65 50 68 56 56 53 54 66 69 62 6147 1199.8100000000 114 6147 134 94 1196.8400000000 1200.2600000000 3.4200000000 53 8862 1.0000000000 1 1 1199.8100000000 423.1063829787 94 100 423.1063829787 False False 131 257 202 353 374 742 699 416 917 463 518 628 389 858 291 566 830 491 565 640 510 257 348 541 573 470 318 587 260 342 446 393 246 379 334 276 442 287 277 249 598 610 381 278 334 505 382 437 371 311 364 385 423 481 514 519 289 288 240 359 362 597 553 487 94 218 436 393 409 617 814 244 529 213 127 347 204 523 247 327 440 289 619 744 766 360 540 432 239 383 247 489 393 156 6148 1209.0000000000 114 6148 14 13 1208.2200000000 1210.4100000000 2.1900000000 56 8865 1.0000000000 1 1 1209.0000000000 77.6923076923 13 100 77.6923076923 False False 52 62 92 67 115 101 64 80 50 60 64 140 63 6149 1218.6800000000 114 6149 5 5 1218.4600000000 1218.7700000000 0.3100000000 57 8864 1.0000000000 1 1 1218.6800000000 94.6000000000 5 100 94.6000000000 False False 102 78 63 117 113 6150 1238.3800000000 114 6150 31 25 1236.1500000000 1239.8800000000 3.7300000000 67 8867 1.0000000000 1 1 1238.3800000000 75.4400000000 25 83 75.4400000000 False False 84 134 65 67 77 58 62 81 62 68 187 68 73 98 57 63 73 72 53 59 54 56 59 79 77 6151 1243.7300000000 114 6151 13 11 1242.9600000000 1245.0700000000 2.1100000000 68 8866 1.0000000000 1 1 1243.7300000000 168.7272727272 11 80 168.7272727272 False False 56 294 73 52 193 81 68 61 67 773 138 6152 1253.9100000000 114 6152 93 81 1252.9000000000 1256.2700000000 3.3700000000 71 8868 1.0000000000 1 1 1253.9100000000 251.2716049382 81 100 251.2716049382 False False 91 85 296 251 105 254 238 119 107 456 588 152 136 185 87 448 544 173 186 297 347 459 73 307 804 106 127 172 356 62 164 152 166 138 114 557 71 391 155 276 850 559 124 268 203 198 392 724 384 485 139 218 177 290 152 346 136 62 69 121 354 195 272 218 143 144 121 83 94 330 114 269 122 94 145 340 466 77 571 374 135 6153 1259.4000000000 114 6153 94 94 1259.0100000000 1259.7600000000 0.7500000000 72 5975 0.7586206896 10 29 1259.3800000000 2023.3851221640 94 100 6739.0212765957 False False 5892 6474 5179 4422 4566 9025 6748 8018 8629 24702 4263 7482 4114 8310 4476 7829 7635 5556 6872 8508 6804 5372 5788 7268 6748 5917 13027 7095 5081 3999 7312 20056 5428 5738 4720 6176 4848 5139 5784 4910 7540 8360 4191 5807 5437 7564 4504 4883 6739 5771 4471 4334 4429 5920 6374 7160 6979 4894 5347 4329 3971 7820 4185 7223 4951 7086 6917 4436 4024 6389 8668 5082 4789 6282 5191 5608 6242 7894 4803 6126 14870 6512 6255 28801 8864 3996 6424 5484 5235 5109 4914 7229 5417 5728 6154 1266.8000000000 114 6154 6 5 1266.3100000000 1267.4400000000 1.1300000000 75 252 2.5000000000 2 2 1267.2200000000 100.0000000000 5 60 86.4000000000 False False 82 63 50 155 82 6155 1275.8800000000 114 6155 113 93 1274.6900000000 1278.6700000000 3.9800000000 77 8869 1.0000000000 1 1 1275.8800000000 204.1827956989 93 100 204.1827956989 False False 201 169 101 203 151 338 397 229 179 1333 75 78 93 185 162 283 215 117 218 86 68 184 135 164 269 202 782 85 121 145 124 769 150 106 133 142 193 101 272 120 267 293 85 102 236 387 158 252 197 128 56 99 134 61 235 246 61 69 127 133 207 168 220 62 170 215 87 62 111 294 74 131 256 55 64 83 75 62 145 947 122 94 1403 151 81 271 194 60 193 55 96 175 202 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 6156 1290.8200000000 114 6156 92 88 1290.3100000000 1291.4700000000 1.1600000000 83 239 1.0000000000 8 9 1290.8400000000 150.1682251939 88 100 461.7272727272 False False 415 346 144 472 300 372 254 573 319 478 692 737 516 357 239 167 350 599 1199 598 441 192 522 669 1652 271 1107 302 110 140 211 220 1033 92 413 898 300 436 254 1806 439 933 169 1008 1101 572 260 473 205 528 1071 893 1062 370 340 79 496 410 497 104 134 165 421 193 246 791 229 234 304 265 179 229 64 274 161 541 186 350 379 117 319 811 331 683 149 1249 314 108 6157 1296.3400000000 114 6157 34 31 1295.5700000000 1297.8700000000 2.3000000000 85 311 0.3928571428 14 28 1296.2800000000 294.0487519312 31 100 297.7419354838 False False 551 62 75 252 570 98 503 195 67 104 522 404 484 331 61 663 334 460 442 271 483 451 174 161 418 388 131 163 246 90 76 6158 1302.6600000000 114 6158 79 70 1301.3200000000 1303.5400000000 2.2200000000 89 348 0.8000000000 3 5 1302.2000000000 888.7194333019 70 100 200.6714285714 False False 75 116 105 237 2135 126 182 104 122 102 149 83 201 150 101 86 101 1258 123 67 144 1049 107 53 112 125 176 151 147 110 113 110 126 81 91 62 146 174 124 101 82 90 72 75 133 62 111 86 90 67 81 110 85 113 98 101 91 65 988 118 96 1502 137 63 107 109 99 92 129 70 6159 1309.8700000000 114 6159 66 62 1309.4600000000 1310.4400000000 0.9800000000 90 7343 0.6666666666 2 3 1309.8200000000 186.1166712008 62 100 97.2096774193 False False 124 116 88 81 133 50 119 145 92 86 72 59 150 140 74 103 145 95 65 83 125 96 89 67 92 173 65 90 83 80 139 65 67 84 64 57 76 96 90 76 130 71 113 87 131 59 168 112 118 111 92 61 125 113 86 153 97 56 71 54 82 143 6160 1314.9600000000 114 6160 17 16 1314.5900000000 1315.5100000000 0.9200000000 92 8852 1.0000000000 1 1 1314.9600000000 71.8125000000 16 40 71.8125000000 False False 83 57 70 95 101 65 67 76 80 59 88 54 68 62 65 59 6161 1329.8200000000 114 6161 70 66 1329.2400000000 1330.4000000000 1.1600000000 100 8853 1.0000000000 1 1 1329.8200000000 126.5757575757 66 100 126.5757575757 False False 113 124 221 174 96 130 148 140 112 178 160 79 102 110 144 116 58 158 141 56 127 174 202 106 74 123 99 184 76 160 103 102 170 208 111 122 127 97 113 146 61 96 142 138 116 136 93 75 75 126 140 84 86 142 146 121 61 53 140 75 64 139 274 205 146 236 6162 1335.6200000000 114 6162 5 5 1335.5900000000 1335.7100000000 0.1200000000 103 404 0.8923076923 22 65 1335.6200000000 873.8402859303 5 100 2470.6000000000 False False 3616 2516 2131 1404 2686 6163 1345.3900000000 114 6163 62 56 1344.7500000000 1346.0200000000 1.2700000000 109 8854 1.0000000000 1 1 1345.3900000000 184.8392857142 56 100 184.8392857142 False False 288 349 307 79 395 187 289 266 112 166 104 207 104 323 54 94 123 128 281 78 124 218 122 174 225 255 208 145 139 165 84 370 109 198 127 56 141 244 171 185 67 270 102 241 157 297 207 134 75 237 223 274 214 201 175 83 6164 1347.2900000000 114 6164 5 5 1347.0900000000 1347.6300000000 0.5400000000 110 8855 1.0000000000 1 1 1347.2900000000 107.6000000000 5 100 107.6000000000 False False 108 103 95 83 149 6165 1351.0100000000 114 6165 81 75 1349.2700000000 1351.7000000000 2.4300000000 111 5326 1.6000000000 2 5 1351.0100000000 150.8101862068 75 100 396.3466666666 False False 213 106 99 633 306 56 592 342 171 1865 758 1112 78 485 514 467 74 86 264 355 196 442 80 918 166 267 99 165 333 271 603 268 259 243 607 573 227 610 1079 2167 131 117 413 847 924 456 559 77 768 81 553 93 1135 148 381 279 85 339 148 171 133 71 63 299 255 54 381 154 396 234 974 147 316 249 146 6166 1355.4900000000 114 6166 8 6 1355.1700000000 1356.3500000000 1.1800000000 114 444 3.3333333333 2 3 1355.3300000000 113.3293093262 6 100 171.3333333333 False False 56 281 169 138 96 288 6167 1365.5400000000 114 6167 19 16 1364.9100000000 1365.8700000000 0.9600000000 117 8856 1.0000000000 1 1 1365.5400000000 77.6875000000 16 33 77.6875000000 False False 78 68 56 82 61 60 64 78 84 153 66 79 76 67 97 74 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 6168 1370.2100000000 114 6168 19 19 1369.9600000000 1370.9100000000 0.9500000000 118 5306 0.2631578947 8 19 1370.2100000000 346.7585742597 19 100 205.2631578947 False False 629 305 165 65 136 72 103 213 117 162 108 110 115 60 626 57 212 312 333 6169 1376.5800000000 114 6169 46 42 1376.0900000000 1376.9900000000 0.9000000000 119 8857 1.0000000000 1 1 1376.5800000000 136.1428571428 42 100 136.1428571428 False False 88 94 103 61 132 317 115 274 55 57 143 97 201 89 179 86 118 90 152 93 100 291 183 151 180 334 89 137 125 219 71 94 70 175 71 73 84 247 129 56 159 136 6170 1391.1200000000 114 6170 16 14 1390.4700000000 1391.4600000000 0.9900000000 125 480 0.4545454545 11 11 1391.1200000000 100.0000000000 14 100 73.5000000000 False False 50 75 82 85 83 103 68 55 66 85 68 65 61 83 6171 1408.9600000000 114 6171 9 9 1408.4600000000 1409.1600000000 0.7000000000 131 8858 1.0000000000 1 1 1408.9600000000 61.2222222222 9 40 61.2222222222 False False 68 69 57 60 59 63 54 53 68 6172 1411.9100000000 114 6172 16 15 1411.3600000000 1412.2000000000 0.8400000000 132 8859 1.0000000000 1 1 1411.9100000000 80.8666666666 15 100 80.8666666666 False False 94 56 85 74 69 84 114 54 60 64 158 81 68 59 93 6173 1418.7400000000 114 6173 97 94 1418.2300000000 1419.1900000000 0.9600000000 135 6260 2.0000000000 1 1 1418.7400000000 150.7234042553 94 100 150.7234042553 False False 99 132 118 174 141 151 194 146 132 214 221 296 178 154 160 85 156 175 215 177 120 126 156 180 169 177 169 239 88 155 165 160 115 139 98 83 157 107 138 80 200 153 168 137 134 277 156 180 121 146 161 164 186 193 218 213 148 136 120 174 174 98 203 110 118 143 78 168 182 188 158 185 172 128 90 72 121 106 89 75 174 91 174 152 102 134 86 155 114 194 118 225 158 109 6174 1422.0300000000 114 6174 27 27 1421.6000000000 1423.3600000000 1.7600000000 136 8579 2.0000000000 1 1 1422.0300000000 95.5925925925 27 100 95.5925925925 False False 58 99 311 120 77 62 101 60 116 100 88 84 71 105 124 58 66 79 84 95 60 61 106 57 189 90 60 6175 1428.5200000000 114 6175 109 92 1427.6700000000 1429.2600000000 1.5900000000 138 8860 1.0000000000 2 2 1428.5400000000 100.0000000000 92 100 112.6847826086 False False 83 94 77 158 80 126 151 143 127 154 110 166 106 121 84 87 110 129 182 126 70 101 108 128 162 153 104 157 80 109 95 72 94 147 77 87 124 127 62 183 132 138 76 144 175 168 112 90 116 108 118 143 143 148 187 112 94 106 112 113 122 110 74 86 71 108 111 152 144 66 126 101 80 62 109 83 58 62 122 88 137 140 105 116 75 123 71 113 66 133 86 78 6176 1442.3600000000 114 6176 13 12 1441.9400000000 1442.6200000000 0.6800000000 143 8849 1.0000000000 1 1 1442.3600000000 58.9166666666 12 67 58.9166666666 False False 52 52 53 63 69 61 67 62 54 58 56 60 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 6177 1445.7400000000 114 6177 5 5 1445.4100000000 1445.8300000000 0.4200000000 144 497 0.8684210526 23 38 1445.6500000000 277.8843168580 5 100 752.8000000000 False False 412 198 183 2626 345 6178 1455.5700000000 114 6178 94 94 1455.1200000000 1455.9900000000 0.8700000000 149 6238 1.0000000000 8 11 1455.5800000000 186.2135724364 94 100 912.7553191489 False False 744 675 624 1220 903 899 1150 988 868 1310 1282 1708 1119 780 935 611 763 1203 1347 737 620 753 824 1074 1225 969 1081 1547 639 887 675 812 604 1059 503 640 1258 594 939 526 1494 817 1057 728 1209 1736 1116 836 602 793 946 800 1202 1341 1205 1468 746 855 633 827 1117 575 1267 617 658 581 507 819 1029 1069 896 1095 851 757 550 624 650 577 403 563 1240 656 1079 1436 780 876 576 1007 590 1199 687 1228 1148 586 6179 1462.7700000000 114 6179 111 78 1460.6200000000 1465.1500000000 4.5300000000 150 614 2.0000000000 1 1 1462.7700000000 674.7051282051 78 100 674.7051282051 False False 213 3845 1193 1125 5286 150 5180 171 276 740 106 123 1843 651 968 135 79 481 119 140 302 2123 65 207 334 1058 71 987 104 588 683 88 105 268 1483 259 720 109 980 332 218 101 121 972 686 325 185 102 344 124 71 806 466 845 62 1704 77 283 1491 202 1426 3242 267 150 159 88 153 386 134 138 108 250 105 82 174 106 144 2640 6180 1477.3200000000 114 6180 88 84 1476.7000000000 1478.2600000000 1.5600000000 156 736 0.8803418803 104 117 1477.3100000000 163.9194838014 84 100 432.1666666666 False False 909 540 522 259 110 1027 525 811 201 324 131 60 1262 105 416 450 121 246 1266 531 902 340 327 182 88 338 501 386 104 593 289 232 688 322 816 520 339 182 495 102 554 243 344 168 923 418 89 187 589 299 239 473 283 262 164 490 207 374 370 473 495 106 1375 167 761 430 688 637 758 181 738 107 949 68 184 1070 573 203 794 274 437 168 109 319 6181 1500.0000000000 114 6181 95 94 1499.6500000000 1500.5600000000 0.9100000000 162 5433 0.9032258064 25 31 1500.0000000000 248.4822122278 94 100 616.5212765957 False False 652 719 559 510 474 1025 848 881 1240 702 372 880 336 1151 514 857 1009 621 736 952 804 494 639 732 531 367 623 539 548 413 735 495 533 549 355 608 496 591 764 491 648 774 390 575 457 485 364 369 731 611 452 294 572 454 675 400 761 542 496 290 504 805 640 770 489 801 696 309 473 807 1210 599 393 677 546 613 579 823 400 621 719 673 687 969 901 399 767 450 602 200 487 529 622 508 6182 1502.2000000000 114 6182 12 11 1501.5500000000 1502.9600000000 1.4100000000 162 8850 1.0000000000 1 1 1502.2000000000 263.6363636363 11 83 263.6363636363 False False 174 486 92 201 215 242 175 128 786 244 157 6183 1509.3100000000 114 6183 18 18 1509.1100000000 1509.5400000000 0.4300000000 165 632 1.1428571428 3 7 1509.4100000000 167.6907951334 18 100 142.3888888888 False False 95 143 67 150 238 111 154 162 187 184 81 132 159 56 186 125 180 153 6184 1513.8700000000 114 6184 7 5 1513.5300000000 1514.6000000000 1.0700000000 166 667 32.0000000000 1 1 1513.8700000000 487.4000000000 5 100 487.4000000000 False False 929 817 194 172 325 6185 1518.5400000000 114 6185 5 5 1518.3300000000 1518.8200000000 0.4900000000 169 6950 1.0000000000 2 2 1518.9200000000 100.0000000000 5 33 169.6000000000 False False 105 148 214 200 181 6186 1523.4900000000 114 6186 99 88 1522.0400000000 1525.0100000000 2.9700000000 170 723 11.0000000000 1 1 1523.4900000000 780.3636363636 88 100 780.3636363636 False False 343 302 333 258 467 603 240 387 372 13233 658 304 314 355 178 280 174 228 642 463 261 594 369 627 562 6526 1049 419 170 284 4471 375 567 214 383 519 269 446 283 729 404 350 238 527 804 337 316 576 207 188 700 582 460 270 211 133 226 272 536 156 319 182 413 229 226 785 541 203 306 242 204 291 130 249 4158 253 252 9647 362 76 304 389 273 456 175 539 354 370 6187 1528.6100000000 114 6187 84 82 1528.1900000000 1529.7500000000 1.5600000000 171 854 0.9411764705 30 34 1528.5800000000 217.9495015147 82 100 451.2682926829 False False 464 481 197 486 152 515 140 578 523 590 483 283 503 230 302 565 317 571 813 898 200 376 510 736 860 502 84 157 293 705 155 635 583 373 386 483 1297 708 325 268 682 1161 606 327 339 181 482 1101 459 548 604 300 246 445 999 495 194 126 232 676 100 282 914 256 328 393 394 210 394 140 298 520 676 67 735 335 341 483 247 472 244 245 6188 1532.8900000000 114 6188 38 36 1532.1500000000 1533.6600000000 1.5100000000 172 7203 0.6666666666 1 3 1532.8900000000 143.8899658493 36 100 281.8888888888 False False 127 208 312 68 61 125 393 290 411 73 87 155 248 374 548 661 62 460 799 656 180 99 139 146 438 514 74 86 91 667 199 112 82 493 575 135 6189 1542.0400000000 114 6189 5 5 1541.9800000000 1542.2000000000 0.2200000000 177 6752 1.5000000000 1 2 1541.9200000000 492.2288610293 5 100 796.8000000000 False False 1097 602 597 509 1179 6190 1545.1500000000 114 6190 5 5 1545.0500000000 1545.5700000000 0.5200000000 179 891 0.3333333333 12 12 1545.2000000000 124.1975246462 5 33 58.8000000000 False False 57 51 52 51 83 6191 1549.7200000000 114 6191 5 5 1549.2100000000 1549.8100000000 0.6000000000 181 8851 1.0000000000 1 1 1549.7200000000 143.0000000000 5 100 143.0000000000 False False 192 105 99 150 169 6192 1554.4100000000 114 6192 15 14 1553.9400000000 1554.8800000000 0.9400000000 184 816 2.0000000000 1 1 1554.4100000000 784.5000000000 14 100 784.5000000000 False False 2803 65 63 1710 53 1524 69 65 87 55 60 1493 2879 57 6193 1564.4300000000 114 6193 18 18 1564.0100000000 1565.0400000000 1.0300000000 188 8841 1.0000000000 1 1 1564.4300000000 62.9444444444 18 67 62.9444444444 False False 66 62 64 60 69 53 62 65 56 69 60 66 74 60 72 62 60 53 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 6194 1568.1500000000 114 6194 27 25 1567.5400000000 1568.4200000000 0.8800000000 189 836 0.1351351351 32 37 1568.1200000000 181.2522768073 25 100 95.6400000000 False False 107 96 68 87 135 132 64 74 112 89 101 58 115 59 83 83 189 81 144 76 59 54 107 83 135 6195 1571.5700000000 114 6195 68 64 1570.5500000000 1573.1500000000 2.6000000000 191 1098 3.0000000000 1 3 1571.5700000000 111.5862563274 64 100 190.6875000000 False False 61 181 88 168 200 74 184 322 1219 103 79 168 58 195 101 406 116 63 59 195 161 134 542 174 101 674 145 57 150 182 136 79 173 118 108 186 60 196 341 252 62 80 73 110 82 60 109 180 173 107 171 58 53 61 472 112 101 1162 85 236 68 60 280 240 6196 1579.3400000000 114 6196 9 8 1578.8300000000 1579.6200000000 0.7900000000 194 8844 0.3333333333 6 6 1579.4000000000 120.5819166349 8 67 78.2500000000 False False 127 64 56 53 86 99 66 75 6197 1583.6400000000 114 6197 30 24 1582.6700000000 1583.9800000000 1.3100000000 197 1025 1.2500000000 3 4 1583.5400000000 132.8562019363 24 100 109.1666666666 False False 118 75 110 81 145 56 159 123 68 75 181 99 122 216 104 83 120 97 151 104 119 58 82 74 6198 1594.0700000000 114 6198 13 11 1593.4300000000 1594.2600000000 0.8300000000 204 8842 1.0000000000 1 2 1594.1300000000 101.0746020901 11 67 81.5454545454 False False 80 60 104 85 54 70 67 77 90 122 88 6199 1599.6400000000 114 6199 8 8 1598.6200000000 1600.1100000000 1.4900000000 206 8843 1.0000000000 1 1 1599.6400000000 279.0000000000 8 100 279.0000000000 False False 70 1177 96 96 127 65 532 69 6200 1601.6900000000 114 6200 79 74 1600.9400000000 1603.6700000000 2.7300000000 206 940 0.8000000000 3 10 1601.6900000000 2381.0509776935 74 100 855.2027027027 False False 409 243 86 88 281 202 607 72 2519 2681 818 134 120 3363 365 293 344 380 1030 2789 4161 124 63 226 1077 231 1439 203 520 244 4458 291 763 233 1564 4404 2666 415 218 122 81 4130 2192 3903 291 397 164 88 338 210 108 223 336 106 1241 189 68 198 209 137 343 158 404 112 687 227 275 1339 217 2028 164 2160 189 127 6201 1608.1100000000 114 6201 5 5 1607.7300000000 1608.2600000000 0.5300000000 208 7210 1.0000000000 2 3 1608.0800000000 100.0000000000 5 100 777.0000000000 False False 906 1110 654 247 968 6202 1613.5800000000 114 6202 77 73 1612.4300000000 1614.1300000000 1.7000000000 210 6227 0.9090909090 10 11 1613.6400000000 139.4933812946 73 100 638.1095890410 False False 630 308 81 460 343 104 148 199 205 1592 1168 342 576 73 73 1151 387 112 302 825 156 2162 1895 348 261 73 1153 768 2147 434 583 255 1730 88 2014 134 2104 1846 2284 323 206 211 205 2322 1028 1527 451 477 274 122 725 111 238 167 662 366 92 195 152 112 60 56 835 101 99 307 1260 289 2219 107 1393 307 69 6203 1619.5600000000 114 6203 20 18 1619.0000000000 1620.3500000000 1.3500000000 215 8845 1.0000000000 1 1 1619.5600000000 207.7777777777 18 100 207.7777777777 False False 208 372 102 262 288 73 144 154 186 124 388 313 278 107 348 75 213 105 6204 1625.0100000000 114 6204 5 5 1624.7200000000 1625.1000000000 0.3800000000 219 8848 1.0000000000 1 1 1625.0100000000 75.0000000000 5 50 75.0000000000 False False 66 97 63 59 90 6205 1629.3400000000 114 6205 45 43 1628.5200000000 1630.6700000000 2.1500000000 220 1259 0.8400000000 104 125 1629.1000000000 595.2309107642 43 100 687.5813953488 False False 827 172 163 1237 1351 699 137 1687 1530 488 156 1612 76 59 172 684 65 314 1978 1005 424 76 1958 1297 1286 150 140 152 1931 112 458 87 114 1419 84 97 74 1222 778 727 297 2033 238 6206 1634.0200000000 114 6206 5 5 1633.4800000000 1634.2100000000 0.7300000000 222 8846 1.0000000000 1 1 1634.0200000000 1481.0000000000 5 100 1481.0000000000 False False 2689 1057 1171 829 1659 6207 1641.8400000000 114 6207 30 29 1640.8800000000 1642.3800000000 1.5000000000 227 8847 1.0000000000 1 1 1641.8400000000 262.0689655172 29 100 262.0689655172 False False 63 83 1801 88 76 103 62 74 1313 73 829 107 80 113 113 72 71 74 74 73 128 64 356 72 1387 56 61 59 75 6208 1645.5600000000 114 6208 14 13 1644.9200000000 1645.7800000000 0.8600000000 228 1349 0.1754385964 2 57 1645.4500000000 128.7453890429 13 100 1821.6153846153 False False 96 9172 102 72 2048 2946 88 176 176 183 2188 6363 71 6209 1649.3400000000 114 6209 7 5 1649.0600000000 1649.9800000000 0.9200000000 230 8887 1.0000000000 1 1 1649.3400000000 65.4000000000 5 33 65.4000000000 False False 61 69 66 62 69 6210 1663.4800000000 114 6210 5 5 1663.4600000000 1663.6000000000 0.1400000000 236 1253 9.0000000000 1 1 1663.4800000000 13929.4000000000 5 100 13929.4000000000 False False 15830 11881 8845 13369 19722 6211 1666.9000000000 114 6211 72 71 1666.3900000000 1669.5200000000 3.1300000000 236 1137 0.5625000000 13 48 1666.8900000000 10203.3708791083 71 100 4314.0563380281 False False 1252 903 176 283 301 285 476 1368 17260 23207 1579 1136 9846 325 355 1717 2318 2724 16053 20667 498 192 516 4647 1378 10827 569 2329 1265 12743 167 10093 736 8835 23921 23296 1311 979 500 257 21666 7673 21123 1219 2229 254 192 499 672 67 517 1549 151 1579 622 956 593 262 372 383 2130 808 805 971 6179 611 14219 771 9075 726 135 6212 1677.0100000000 114 6212 6 6 1676.5700000000 1677.7400000000 1.1700000000 240 8885 1.0000000000 1 1 1677.0100000000 89.8333333333 6 50 89.8333333333 False False 65 163 59 72 103 77 6213 1701.0100000000 114 6213 21 16 1700.2100000000 1701.9500000000 1.7400000000 248 1527 0.4285714285 21 21 1700.6400000000 101.5013614547 16 100 95.6875000000 False False 184 84 84 63 163 66 109 63 79 58 65 68 72 102 189 82 6214 1706.7800000000 114 6214 78 78 1706.2700000000 1707.2500000000 0.9800000000 250 1585 0.5000000000 4 8 1706.7400000000 533.5169952311 78 100 186.0000000000 False False 170 157 56 189 116 269 181 116 78 126 291 99 317 248 77 105 417 178 90 173 194 300 234 249 59 150 65 334 273 131 125 166 121 224 170 258 233 168 56 494 106 76 66 127 239 75 256 376 587 185 285 131 76 147 130 53 248 164 352 155 161 117 171 65 139 55 87 256 460 80 155 84 258 99 93 422 305 210 6215 1710.0300000000 114 6215 39 37 1709.5600000000 1710.3200000000 0.7600000000 251 8886 1.0000000000 1 1 1710.0300000000 85.2432432432 37 83 85.2432432432 False False 63 94 82 86 99 63 142 76 93 99 102 93 61 98 70 77 74 106 76 110 78 103 52 78 59 77 86 52 134 92 116 76 74 68 81 109 55 6216 1713.4800000000 114 6216 5 5 1713.4000000000 1713.7300000000 0.3300000000 252 1495 0.8181818181 13 33 1713.5800000000 567.1038362045 5 100 716.8000000000 False False 850 640 472 668 954 6217 1722.6700000000 114 6217 91 82 1722.1900000000 1723.7500000000 1.5600000000 256 1397 0.4000000000 42 75 1722.5800000000 4212.8592392590 82 100 377.5000000000 False False 160 153 101 96 102 300 203 103 5716 138 366 103 209 241 143 110 447 126 130 189 145 475 2614 271 100 168 73 2021 64 333 109 194 218 100 170 134 438 151 261 58 712 199 79 120 192 148 339 471 652 139 169 141 92 70 207 145 69 212 166 274 124 104 88 160 105 57 62 103 69 1662 69 235 4323 92 183 157 329 57 78 576 279 214 6218 1733.1400000000 114 6218 35 32 1732.5700000000 1734.0500000000 1.4800000000 259 1814 1.0000000000 1 4 1733.4200000000 1760.9378698483 32 100 916.2500000000 False False 123 8374 78 70 157 149 81 3772 163 4346 89 86 97 123 113 92 92 129 84 105 151 116 58 61 185 3143 121 6747 92 85 113 125 6219 1745.9600000000 114 6219 5 5 1745.8500000000 1746.1400000000 0.2900000000 264 7881 2.0000000000 1 1 1745.9600000000 851.8000000000 5 100 851.8000000000 False False 1774 508 655 352 970 6220 1747.8300000000 114 6220 83 83 1747.4500000000 1748.6100000000 1.1600000000 265 1739 0.7894736842 12 19 1747.7800000000 259.4537850070 83 100 454.8072289156 False False 456 426 131 204 369 339 680 569 316 133 375 835 183 685 617 338 339 1090 417 321 85 508 484 952 601 224 361 209 143 797 378 459 532 283 501 397 939 506 581 120 1522 352 251 164 335 564 328 778 1053 1473 423 492 419 243 253 439 379 188 136 641 457 778 451 384 339 458 228 156 164 341 234 236 655 213 419 220 673 236 224 59 1184 726 598 6221 1750.0900000000 114 6221 5 5 1749.8700000000 1750.2800000000 0.4100000000 265 1759 1.6666666666 1 3 1749.1000000000 285.0954085878 5 100 335.8000000000 False False 460 351 233 183 452 6222 1754.9000000000 114 6222 26 23 1753.9200000000 1755.9400000000 2.0200000000 269 1706 2.0000000000 1 1 1754.9000000000 77.2608695652 23 100 77.2608695652 False False 80 66 63 125 83 99 72 72 61 56 59 104 66 81 80 67 61 65 128 88 58 54 89 6223 1767.2200000000 114 6223 40 37 1765.1000000000 1768.1600000000 3.0600000000 272 1707 0.2222222222 10 18 1767.4400000000 350.5049919213 37 100 175.1621621621 False False 59 69 90 253 267 54 71 95 72 82 245 206 545 123 283 53 290 325 205 620 596 423 116 175 75 84 83 85 60 57 76 60 69 91 167 168 89 6224 1776.8100000000 114 6224 76 64 1774.8800000000 1777.6900000000 2.8100000000 276 1661 10.0000000000 1 1 1776.8100000000 187.2187500000 64 100 187.2187500000 False False 59 138 97 191 141 85 1224 83 204 72 130 126 74 215 123 71 107 113 183 677 169 92 529 183 113 121 76 100 179 83 118 274 76 81 142 66 166 208 293 71 174 95 67 114 76 127 152 203 154 61 81 79 70 684 218 1218 71 142 53 184 65 313 184 144 6225 1785.9400000000 114 6225 6 5 1785.6200000000 1786.0800000000 0.4600000000 278 8882 1.0000000000 1 1 1785.9400000000 67.2000000000 5 50 67.2000000000 False False 67 75 58 67 69 6226 1791.2400000000 114 6226 26 23 1790.3000000000 1792.3100000000 2.0100000000 280 2274 41.0000000000 1 1 1791.2400000000 352.8695652173 23 100 352.8695652173 False False 60 86 77 1704 90 61 50 1043 1097 76 140 66 119 109 58 78 56 87 53 54 1001 1861 90 6227 1799.9500000000 114 6227 94 94 1799.6400000000 1800.2200000000 0.5800000000 283 5781 1.0000000000 22 28 1800.0000000000 205.5061356977 94 100 917.9680851063 False False 764 870 621 603 599 1166 1322 1189 1326 1493 982 1184 856 1305 702 1163 1219 806 1604 1179 975 612 972 1006 1099 744 1135 1265 656 607 888 970 600 835 468 743 789 667 939 608 1342 1094 695 754 926 1419 883 715 883 807 736 523 686 1133 1206 1364 994 817 704 593 554 941 848 955 593 961 844 578 799 1176 1425 829 731 778 668 727 766 995 565 760 1384 856 1103 2074 1103 743 829 950 663 746 579 1421 830 710 6228 1804.7600000000 114 6228 88 88 1803.5600000000 1806.5100000000 2.9500000000 284 2114 9.3333333333 1 3 1804.7600000000 570.6414578562 88 100 1853.1477272727 False False 3426 3722 1264 4707 622 2727 226 1218 2090 396 588 3147 317 1817 442 2098 4716 3794 512 4571 3958 1708 1611 679 1338 287 574 3039 364 1293 224 2821 1689 1618 4553 1648 2485 1020 3012 1446 3786 686 905 1574 1039 495 1610 1215 539 3287 1280 417 505 4109 987 1634 3859 3998 3457 1532 677 1249 3521 250 564 5163 496 2708 3602 2564 1963 1333 923 3093 112 3813 438 543 4254 115 3754 425 2788 484 990 306 425 1843 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 6229 1813.7600000000 114 6229 116 87 1811.8100000000 1817.9300000000 6.1200000000 287 1851 0.5865384615 83 104 1813.6900000000 251.9984240323 87 100 1578.6091954023 False False 1218 842 805 2694 2782 1448 2556 1711 1579 591 1984 2595 1919 1300 2656 136 1982 2493 1744 2054 2496 1020 1971 1625 1695 579 1664 1804 2484 594 539 1057 1914 85 2568 2724 721 2366 783 1610 1020 1704 580 1960 1760 1640 1199 2049 2819 2812 1584 1625 1605 1093 2467 76 2820 2366 2064 87 362 484 1045 2968 2635 1940 2929 983 814 1277 763 876 1034 119 1250 2951 1026 1285 2534 2068 1924 1179 1895 663 1595 1945 77 6230 1835.2800000000 114 6230 13 13 1834.7200000000 1835.8200000000 1.1000000000 294 1829 0.7282608695 61 92 1835.6200000000 205.4601071717 13 100 437.8461538461 False False 1976 64 804 702 85 60 69 70 59 68 57 304 1374 6231 1840.1400000000 114 6231 82 78 1839.6300000000 1841.0800000000 1.4500000000 296 2634 4.0000000000 2 7 1840.3000000000 593.9847742667 78 100 267.4358974358 False False 66 118 154 197 86 164 250 245 166 3395 91 257 211 131 73 90 168 203 246 186 189 79 154 144 242 1382 265 201 140 65 972 94 244 129 221 386 76 100 129 595 88 299 156 154 94 200 104 103 351 244 164 126 90 114 169 214 461 74 91 175 188 259 135 54 88 91 356 129 144 2065 159 95 240 327 101 444 135 75 6232 1846.2100000000 114 6232 79 74 1845.4400000000 1846.6700000000 1.2300000000 299 8884 1.0000000000 1 1 1846.2100000000 133.0945945945 74 100 133.0945945945 False False 76 166 141 87 164 158 121 284 189 88 163 129 107 151 55 118 137 209 124 132 94 80 165 209 344 106 74 77 85 156 52 149 190 75 99 232 110 178 57 129 103 64 74 204 152 79 339 141 73 101 105 100 152 305 61 100 94 235 105 142 122 95 52 109 84 110 134 61 160 163 79 70 193 228 6233 1848.1300000000 114 6233 5 5 1847.5500000000 1848.5700000000 1.0200000000 301 2502 3.1428571428 3 7 1848.2300000000 534.7360905116 5 100 1948.4000000000 False False 3954 904 1148 684 3052 6234 1851.0000000000 114 6234 88 88 1850.4900000000 1851.8600000000 1.3700000000 301 2581 42.0000000000 1 1 1851.0000000000 3087.5454545454 88 100 3087.5454545454 False False 4788 1077 483 447 608 1647 526 1856 664 1869 802 149 5396 882 856 582 110 151 13831 8251 180 745 2152 1195 7218 2941 4681 153 222 1084 902 360 21772 510 164 19650 3615 1355 599 21751 527 15769 352 17739 1604 843 620 1774 459 116 4012 15598 8869 858 1107 746 190 231 777 649 499 285 817 519 717 12513 396 1147 587 779 699 473 307 1145 2750 5590 460 1575 1053 188 155 10921 4180 422 433 12750 832 448 6235 1860.3300000000 114 6235 88 88 1859.9300000000 1860.9900000000 1.0600000000 304 2451 3.0000000000 2 2 1860.3200000000 100.0000000000 88 100 7801.3295454545 False False 12061 2964 1260 1397 1972 4322 1403 4954 1692 10747 2398 575 13760 2494 2562 1579 279 526 34043 19510 605 2001 6741 3615 18743 9012 12323 529 682 3034 6054 932 50954 1354 605 44680 9882 4186 1697 45469 1371 35827 981 42225 4629 2744 1889 4986 1337 449 10425 34571 22802 2308 3446 2114 636 703 2083 1813 1431 771 2301 1471 2224 29145 1353 3028 1557 2222 1903 1262 817 3182 8179 13375 1344 13432 2708 484 555 26378 11010 1524 1194 29101 2381 1250 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 6236 1865.9900000000 114 6236 11 10 1865.8200000000 1867.2000000000 1.3800000000 305 2318 0.8727272727 81 110 1865.8400000000 421.3672442388 10 100 569.4000000000 False False 72 68 1268 1076 597 57 84 891 1527 54 6237 1871.2200000000 114 6237 19 19 1870.6300000000 1872.5200000000 1.8900000000 307 8883 1.0000000000 1 1 1871.2200000000 88.1052631578 19 100 88.1052631578 False False 57 97 78 98 69 73 111 78 50 68 78 56 132 79 55 155 146 72 122 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 6238 1876.8200000000 114 6238 89 88 1876.0400000000 1877.6000000000 1.5600000000 308 3174 0.7454545454 21 55 1876.8000000000 14399.6416169739 88 100 2377.9659090909 False False 2098 604 467 269 473 1099 885 1335 648 8012 337 195 3391 358 421 387 93 147 8870 5468 178 353 813 1168 3942 5218 3141 161 451 558 3522 457 16329 678 205 14380 1785 504 304 17049 260 12011 111 10010 756 456 239 1507 303 94 2442 9888 3920 310 724 707 168 188 639 619 340 127 288 975 485 10203 193 812 374 411 462 158 226 1231 5290 4104 808 8700 663 419 137 7872 2589 186 214 8563 559 767 6239 1881.9300000000 114 6239 24 24 1881.0000000000 1883.0100000000 2.0100000000 311 3064 0.4814814814 48 81 1881.8200000000 467.2493445109 24 100 267.2083333333 False False 245 75 194 231 533 382 70 142 431 188 208 69 78 90 502 576 511 55 75 321 315 360 221 541 6240 1884.3300000000 114 6240 5 5 1884.2100000000 1884.5300000000 0.3200000000 311 8878 1.0000000000 1 1 1884.3300000000 102.6000000000 5 50 102.6000000000 False False 97 52 53 245 66 6241 1893.5800000000 114 6241 58 55 1893.1700000000 1894.5600000000 1.3900000000 313 3336 10.0000000000 1 1 1893.5800000000 293.2909090909 55 100 293.2909090909 False False 964 295 72 74 1673 149 71 99 381 499 375 77 104 250 364 83 170 98 565 101 266 500 230 52 396 133 313 1982 96 84 109 92 463 1514 88 152 174 197 78 159 421 134 68 112 106 122 174 82 204 306 201 55 324 98 182 6242 1900.0000000000 114 6242 94 94 1899.7800000000 1900.2400000000 0.4600000000 314 5485 0.9500000000 26 40 1900.0000000000 446.7246179679 94 100 1432.0106382978 False False 1503 1390 937 1124 912 1885 2049 2129 2122 1801 1340 2126 1161 2081 1172 1791 2134 1452 2347 2220 1652 1054 1774 1708 1850 959 1477 1956 1062 840 1541 1107 1011 1250 740 1325 1146 1199 1612 978 1517 1843 994 1164 1563 1979 1195 912 1381 1307 1107 593 1226 1763 1730 2067 1614 1338 1182 741 1140 1721 1433 1535 1031 1496 1412 659 1167 1946 2283 1428 954 1370 1089 1232 1255 1505 845 1257 1642 1387 1606 2437 1778 1115 1603 1466 1058 1097 895 2090 1377 1167 6243 1909.1900000000 114 6243 23 21 1908.3100000000 1910.3400000000 2.0300000000 315 3384 0.4444444444 16 36 1909.2200000000 1114.6605642340 21 100 422.5714285714 False False 1947 77 65 90 66 2550 130 1038 55 73 70 112 83 108 131 121 664 1220 71 88 115 6244 1917.5700000000 114 6244 15 15 1916.8500000000 1918.3200000000 1.4700000000 316 2773 3.5000000000 1 2 1917.8700000000 216.9652944937 15 100 625.9333333333 False False 251 111 1868 733 380 1512 820 93 476 338 679 306 478 1262 82 6245 1920.9200000000 114 6245 50 46 1920.3400000000 1921.8900000000 1.5500000000 316 2772 11.0000000000 1 1 1920.9200000000 231.8695652173 46 100 231.8695652173 False False 594 70 176 78 145 80 116 184 424 188 51 135 75 277 137 148 430 259 336 219 291 92 231 1524 89 82 84 58 113 425 1570 79 109 111 91 166 249 166 85 77 51 79 236 101 113 272 6246 1928.1300000000 114 6246 62 58 1927.5200000000 1929.4000000000 1.8800000000 322 2810 3.0000000000 1 1 1928.1300000000 271.4482758620 58 100 271.4482758620 False False 945 215 71 297 57 199 100 146 237 429 343 57 139 346 324 132 234 96 570 298 590 332 397 132 335 1938 153 86 183 85 94 562 1901 96 126 125 78 90 60 200 85 327 222 63 140 106 77 90 175 89 347 317 170 166 63 362 79 68 6247 1932.6400000000 114 6247 16 15 1932.3600000000 1933.3300000000 0.9700000000 323 2969 0.2000000000 17 20 1932.6400000000 128.1095523513 15 50 71.6000000000 False False 119 57 52 52 57 109 70 76 56 57 56 78 74 58 103 6248 1937.3600000000 114 6248 14 14 1936.6600000000 1938.1400000000 1.4800000000 326 2853 0.3333333333 8 12 1937.2400000000 111.6588044106 14 83 153.4285714285 False False 113 244 191 129 225 78 343 103 117 81 137 199 88 100 6249 1940.2200000000 114 6249 79 78 1938.9600000000 1940.7500000000 1.7900000000 326 8881 1.0000000000 1 1 1940.2200000000 396.8589743589 78 100 396.8589743589 False False 136 118 81 481 260 184 333 566 148 322 564 196 452 175 333 94 664 992 209 167 144 599 452 1096 303 1159 88 174 86 74 55 1095 168 977 63 571 85 1881 823 72 1190 926 511 182 700 331 188 1292 742 1055 69 464 276 88 804 64 101 206 417 199 237 90 89 296 65 228 149 331 230 264 141 72 570 151 391 70 865 471 6250 1944.2700000000 114 6250 5 5 1943.9500000000 1944.5700000000 0.6200000000 327 3041 1.0000000000 2 3 1944.3900000000 162.8084057066 5 100 593.8000000000 False False 967 842 393 195 572 6251 1946.8600000000 114 6251 11 11 1946.1800000000 1947.3500000000 1.1700000000 327 8880 1.0000000000 1 1 1946.8600000000 102.9090909090 11 83 102.9090909090 False False 115 130 146 103 68 119 69 114 73 65 130 6252 1950.2000000000 114 6252 10 9 1949.6200000000 1950.9700000000 1.3500000000 328 2991 0.2000000000 15 15 1950.2400000000 100.0000000000 9 33 78.2222222222 False False 59 126 79 90 74 57 102 56 61 6253 1959.8800000000 114 6253 30 28 1959.0000000000 1960.4000000000 1.4000000000 332 5914 0.2500000000 13 16 1959.8800000000 178.1071128287 28 83 110.3214285714 False False 66 97 66 495 117 61 137 72 68 218 65 157 84 84 150 72 67 77 124 72 55 77 67 77 212 69 122 61 6254 1972.9200000000 114 6254 12 12 1972.0800000000 1973.5600000000 1.4800000000 335 8879 0.6666666666 1 3 1972.9200000000 133.3975325153 12 83 114.8333333333 False False 119 71 64 162 83 78 221 65 194 196 63 62 6255 1984.1800000000 114 6255 6 5 1983.9300000000 1984.4000000000 0.4700000000 338 3783 9.7500000000 1 4 1984.1500000000 258.6465075803 5 100 330.4000000000 False False 449 303 163 262 475 6256 1990.6000000000 114 6256 5 5 1990.2400000000 1990.9700000000 0.7300000000 339 8873 1.0000000000 2 2 1990.5600000000 100.0000000000 5 100 223.4000000000 False False 281 112 139 227 358 6257 1997.4100000000 114 6257 64 59 1996.6500000000 1998.7800000000 2.1300000000 341 3899 3.0000000000 1 1 1997.4100000000 209.7457627118 59 100 209.7457627118 False False 95 195 102 80 131 149 1641 92 347 124 71 84 239 109 75 176 68 130 130 102 591 139 110 603 96 116 103 102 59 220 101 79 172 81 53 129 86 184 181 100 52 150 161 245 223 119 113 108 62 87 1757 76 56 1136 161 100 72 153 99 6258 2008.7900000000 114 6258 5 5 2008.5300000000 2009.7700000000 1.2400000000 345 8871 1.0000000000 1 1 2008.7900000000 64.4000000000 5 33 64.4000000000 False False 57 52 54 77 82 6259 2033.7400000000 114 6259 6 5 2033.2900000000 2034.3200000000 1.0300000000 354 8872 1.0000000000 1 1 2033.7400000000 172.4000000000 5 100 172.4000000000 False False 154 87 63 355 203 6260 2062.1600000000 114 6260 5 5 2061.9200000000 2062.3200000000 0.4000000000 367 8870 1.0000000000 1 1 2062.1600000000 135.8000000000 5 100 135.8000000000 False False 136 95 63 84 301 6261 2078.9200000000 114 6261 88 88 2078.2900000000 2080.4400000000 2.1500000000 374 3449 13.0000000000 1 3 2078.9400000000 1693.2067889298 88 100 1661.8409090909 False False 538 438 4565 657 6754 10191 634 1061 9512 2154 673 980 542 469 8045 187 584 912 1112 650 681 305 973 647 913 1919 975 423 217 3129 1990 676 1203 71 634 1222 342 747 356 1809 537 762 181 1073 1324 598 411 652 9983 503 1173 943 1132 539 640 115 489 548 800 160 4457 437 462 245 9425 751 9105 6953 401 562 513 234 60 641 691 521 900 2817 965 222 507 825 330 577 188 1267 9632 101 6262 2085.0200000000 114 6262 28 27 2083.7700000000 2085.7300000000 1.9600000000 376 6560 0.4000000000 5 5 2085.0200000000 100.0000000000 27 83 88.7407407407 False False 125 110 55 76 67 91 69 88 59 74 60 52 65 100 185 62 59 77 232 54 128 67 55 68 178 65 75 6263 2091.8900000000 114 6263 89 88 2090.2700000000 2094.0000000000 3.7300000000 378 3635 8.0000000000 1 1 2091.8900000000 598.7272727272 88 100 598.7272727272 False False 562 608 532 381 564 708 783 883 919 1000 245 505 1052 495 538 180 366 480 1126 1044 528 339 469 675 1097 439 1436 397 374 262 329 333 1260 293 479 1246 450 325 470 1866 360 1141 185 849 513 280 263 783 570 273 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6267 2142.2900000000 114 6267 73 73 2141.4400000000 2144.4600000000 3.0200000000 395 4300 0.9328859060 52 149 2142.3100000000 4731.0346561220 73 100 4298.3424657534 False False 954 6092 1082 10321 852 2148 4749 3320 1677 12807 1587 847 1722 8194 11688 3193 1388 8524 419 2698 3177 13154 2975 5836 940 1484 12716 10616 10246 619 1481 6144 15134 8179 10768 297 11807 3417 1779 518 4541 1381 7974 2908 2813 3628 8266 3254 8044 8563 10644 979 657 7834 2083 1432 1485 2314 6745 973 197 491 2100 164 1187 422 6632 2092 583 1442 240 3499 2663 6268 2159.1400000000 114 6268 6 5 2158.2200000000 2159.4700000000 1.2500000000 400 8875 1.0000000000 1 1 2159.1400000000 113.4000000000 5 50 113.4000000000 False False 114 68 80 234 71 6269 2164.3600000000 114 6269 6 6 2163.5800000000 2164.7500000000 1.1700000000 401 8876 1.0000000000 1 1 2164.3600000000 67.8333333333 6 67 67.8333333333 False False 59 61 80 80 56 71 6270 2171.9900000000 114 6270 14 11 2170.6300000000 2172.8400000000 2.2100000000 401 8874 1.0000000000 1 1 2171.9900000000 101.4545454545 11 67 101.4545454545 False False 67 70 94 161 60 62 91 66 55 68 322 6271 2192.8400000000 114 6271 6 6 2192.5700000000 2193.4000000000 0.8300000000 409 6319 9.0000000000 1 1 2192.8400000000 362.5000000000 6 100 362.5000000000 False False 261 460 809 59 175 411 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 6272 2200.0000000000 114 6272 94 94 2199.6400000000 2200.2900000000 0.6500000000 411 5530 1.0000000000 25 47 2200.0000000000 522.4806682711 94 100 1364.7872340425 False False 1329 1523 777 1051 706 2146 1705 1912 2301 1693 1058 2516 891 2064 1188 1601 2136 1462 2345 2104 1785 1002 1678 1556 1715 986 1306 1753 1007 658 1721 938 918 1339 598 1333 1192 996 1343 1019 2268 1976 1070 1209 1463 1983 992 789 1304 1433 967 512 1061 1598 1686 2229 1627 1161 1005 526 991 1608 1416 1361 931 1619 1423 496 936 1891 2199 1360 743 1394 1096 1045 1220 1518 493 1215 1270 1395 1465 2349 1801 922 1518 1336 929 934 773 2356 1221 856 6273 2244.9300000000 114 6273 70 66 2244.0600000000 2245.7100000000 1.6500000000 427 3953 0.8695652173 84 92 2244.8500000000 922.1427036635 66 100 263.8939393939 False False 110 170 157 668 86 268 324 357 141 618 181 96 224 403 640 270 171 470 88 355 190 359 236 274 120 311 522 281 82 152 130 552 186 329 331 287 168 287 123 572 296 218 250 233 111 548 515 818 76 165 205 166 131 231 172 160 65 91 202 154 375 182 75 131 309 249 6274 2288.7900000000 114 6274 134 65 2284.4700000000 2293.3500000000 8.8800000000 438 4067 0.9178082191 59 146 2286.2100000000 963.5912347799 65 100 4002.2153846153 False False 4310 2671 3832 3760 555 6104 5415 6778 3135 2885 4856 8029 6067 3287 1734 4594 3656 7747 259 7715 2178 202 766 7098 4142 5208 2674 2950 2755 8651 3663 5811 1044 6371 8135 6707 1811 2539 3365 8260 8439 8761 3755 1303 3205 3048 4331 652 3289 6106 3001 1846 974 1809 1596 295 5465 432 1977 2558 8216 2595 5593 853 8326 6275 2302.0000000000 114 6275 44 31 2300.4600000000 2304.9300000000 4.4700000000 440 4647 0.3392857142 59 112 2301.7300000000 827.5334072174 31 100 232.9354838709 False False 201 61 68 340 57 86 317 610 274 68 326 95 232 91 138 137 61 98 73 82 519 688 264 72 316 232 396 424 120 80 695 6276 2323.4800000000 114 6276 5 5 2323.2000000000 2323.8800000000 0.6800000000 450 8822 1.0000000000 1 1 2323.4800000000 190.8000000000 5 100 190.8000000000 False False 247 299 73 158 177 6277 2337.0100000000 114 6277 5 5 2336.8300000000 2337.6000000000 0.7700000000 455 6554 1.0000000000 2 2 2337.0800000000 100.0000000000 5 100 232.2000000000 False False 286 216 141 203 315 6278 2341.7300000000 114 6278 6 5 2341.2600000000 2342.3800000000 1.1200000000 457 4638 3.0000000000 1 1 2341.7300000000 161.6000000000 5 100 161.6000000000 False False 187 132 83 126 280 6279 2348.1100000000 114 6279 6 5 2347.6800000000 2348.1800000000 0.5000000000 460 6576 0.6666666666 3 3 2347.9700000000 100.0000000000 5 100 160.8000000000 False False 249 82 86 196 191 6280 2351.7300000000 114 6280 58 53 2351.1900000000 2352.4400000000 1.2500000000 462 8817 1.0000000000 1 1 2351.7300000000 122.9811320754 53 100 122.9811320754 False False 57 77 95 66 137 152 88 141 131 68 114 196 135 103 68 58 104 162 271 85 161 63 61 161 91 95 285 160 91 77 119 80 286 173 77 57 114 114 209 127 72 298 79 63 147 128 97 68 81 185 69 254 68 6281 2353.8500000000 114 6281 5 5 2353.6100000000 2354.4400000000 0.8300000000 462 8818 1.0000000000 1 1 2353.8500000000 107.2000000000 5 100 107.2000000000 False False 111 103 86 84 152 6282 2359.4700000000 114 6282 18 17 2358.7100000000 2360.5200000000 1.8100000000 463 4772 1.2500000000 3 4 2359.3900000000 110.7933547505 17 83 70.6470588235 False False 53 59 70 57 61 77 62 69 105 81 58 68 109 60 75 64 73 6283 2390.9900000000 114 6283 5 5 2390.7300000000 2391.3000000000 0.5700000000 474 8819 1.0000000000 1 1 2390.9900000000 151.2000000000 5 100 151.2000000000 False False 203 90 82 189 192 6284 2408.5700000000 114 6284 7 5 2407.9300000000 2408.8600000000 0.9300000000 481 8820 1.0000000000 1 1 2408.5700000000 164.2000000000 5 100 164.2000000000 False False 206 152 143 202 118 6285 2457.9400000000 114 6285 6 5 2457.4800000000 2458.9400000000 1.4600000000 492 8821 1.0000000000 1 1 2457.9400000000 188.4000000000 5 100 188.4000000000 False False 144 281 156 100 261 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 6286 2621.5300000000 114 6286 99 88 2619.3900000000 2625.0200000000 5.6300000000 531 5012 0.6558441558 80 154 2621.2200000000 1296.3123326603 88 100 3531.4886363636 False False 3300 2862 1691 4226 3197 4864 5257 5189 4207 573 5562 3756 4504 3475 4624 1981 2291 5266 5760 4637 3586 1756 5415 5089 5606 383 5519 1911 3394 2624 285 1454 6231 863 3505 6086 1965 4845 1877 4360 3403 5645 1117 5792 4785 5563 1919 4542 4211 5158 4887 5956 5783 3033 3925 1215 5196 3101 4804 1458 1402 1517 2419 4581 5725 4885 4773 3571 1934 2619 1985 1541 530 2426 350 3836 5692 848 4048 3609 2767 5024 1825 4904 906 5632 4857 1096 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 6287 2716.6400000000 114 6287 5 5 2716.1600000000 2717.2500000000 1.0900000000 561 4902 0.8550724637 45 138 2716.5000000000 746.4115343219 5 100 745.6000000000 False False 723 480 594 368 1563 6288 2722.0800000000 114 6288 10 10 2721.5500000000 2722.5100000000 0.9600000000 562 4828 0.5172413793 65 87 2722.0400000000 358.8236503297 10 100 211.5000000000 False False 407 59 270 198 73 64 55 53 283 653 6289 2800.0000000000 114 6289 94 94 2799.4300000000 2800.6900000000 1.2600000000 578 5699 0.9534883720 27 43 2800.0000000000 253.9211492220 94 100 618.1702127659 False False 720 547 331 460 178 1009 934 892 889 925 338 1154 446 937 575 789 794 605 980 1044 828 453 830 642 555 608 527 860 281 260 977 443 362 484 242 663 441 381 568 423 1122 997 520 542 630 1069 472 424 538 530 451 276 585 909 719 1088 668 494 571 322 447 712 542 657 297 727 566 272 577 776 986 693 362 600 449 431 560 586 264 433 530 657 683 1033 1022 515 628 528 399 371 325 1092 624 462 6290 2833.1500000000 114 6290 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 62 162 2833.0900000000 962.6881101095 5 100 1470.0000000000 False False 1493 767 1098 782 3210 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 6291 2866.2900000000 114 6291 5 5 2865.8400000000 2866.7000000000 0.8600000000 593 5203 0.7200000000 72 75 2866.2700000000 128.4318725166 5 100 155.2000000000 False False 165 83 119 71 338 6292 3199.8300000000 114 6292 100 92 3198.8600000000 3201.1600000000 2.3000000000 663 5641 0.7878787878 30 33 3200.0000000000 137.0422097104 92 100 309.4130434782 False False 488 164 152 130 801 372 302 351 658 65 661 246 323 344 410 284 245 318 612 488 326 578 428 181 476 126 491 70 640 178 248 114 188 430 121 92 222 239 715 683 168 256 218 755 289 158 222 140 200 186 349 512 342 758 240 193 349 246 307 527 121 246 74 258 232 155 244 207 428 351 165 272 196 236 237 180 98 134 111 401 173 541 700 313 258 174 119 65 155 719 384 144 6293 3345.0100000000 114 6293 12 9 3343.9000000000 3346.1700000000 2.2700000000 697 5138 15.0000000000 1 1 3345.0100000000 132.5555555555 9 80 132.5555555555 False False 163 74 50 89 71 93 65 69 519 6294 3599.9000000000 114 6294 96 80 3598.2600000000 3601.2900000000 3.0300000000 769 5665 6.5000000000 1 2 3599.9500000000 114.0604795374 80 100 244.3500000000 False False 429 85 112 74 974 221 150 157 843 395 189 106 384 215 118 131 133 338 323 239 450 426 92 554 339 451 148 186 64 99 290 101 191 797 479 113 118 94 878 228 87 85 52 92 148 202 337 259 803 134 99 191 187 209 541 135 129 117 108 209 70 183 176 75 156 132 115 75 59 51 348 99 407 534 210 115 79 73 439 314 6295 988.7900000000 115 6295 93 88 988.1600000000 989.4600000000 1.3000000000 1 6863 1.0000000000 2 3 988.7900000000 188.8378610388 88 100 328.7613636363 False False 622 125 598 117 575 518 105 134 786 79 484 222 760 540 398 105 166 152 634 941 166 466 171 147 78 133 119 866 141 144 361 68 100 157 89 177 478 100 188 218 233 372 153 645 410 556 200 563 80 809 768 671 113 81 216 94 140 159 107 106 432 104 252 70 100 778 927 411 621 120 138 169 622 126 178 88 115 232 187 135 80 829 536 495 426 1057 635 164 6296 998.7600000000 115 6296 94 94 998.2200000000 999.3100000000 1.0900000000 6 6783 2.0000000000 1 1 998.7600000000 315.9680851063 94 100 315.9680851063 False False 313 310 292 397 339 399 244 376 385 374 372 481 332 328 262 278 437 344 380 368 245 257 304 342 343 314 149 339 244 302 321 196 252 326 274 285 327 271 305 278 410 410 265 282 387 405 291 288 307 290 291 282 345 348 420 457 306 271 254 236 294 400 295 302 239 315 365 301 271 377 436 332 320 244 291 273 282 320 309 252 203 270 364 185 408 287 279 257 328 341 291 457 323 260 6297 1005.6400000000 115 6297 38 34 1004.8300000000 1006.2400000000 1.4100000000 7 8811 1.0000000000 1 1 1005.6400000000 71.6764705882 34 67 71.6764705882 False False 65 61 54 61 95 87 74 66 85 62 70 91 71 89 62 88 72 72 61 77 71 70 59 64 66 91 57 89 53 67 69 86 71 61 6298 1014.9400000000 115 6298 129 94 1014.1200000000 1017.8200000000 3.7000000000 10 8813 1.0000000000 1 1 1014.9400000000 441.1382978723 94 100 441.1382978723 False False 446 528 435 331 468 418 448 377 299 975 437 454 398 384 330 335 295 506 300 351 401 396 464 273 399 468 283 252 585 394 435 1040 507 562 393 439 375 621 467 406 280 382 281 579 483 275 333 380 489 607 334 307 317 307 207 340 517 453 587 388 280 337 318 482 672 478 423 406 331 362 352 488 390 617 486 508 598 355 471 580 583 493 269 1135 428 436 494 539 438 461 396 329 376 635 6299 1020.4800000000 115 6299 95 94 1018.6400000000 1024.7300000000 6.0900000000 10 8812 1.0000000000 1 1 1020.4800000000 573.5957446808 94 100 573.5957446808 False False 537 505 461 439 419 856 858 862 795 428 351 730 381 812 310 983 847 748 854 629 750 413 686 735 608 572 419 711 495 359 757 136 505 653 436 498 303 436 495 356 767 764 334 563 409 734 363 392 704 655 380 378 373 651 688 744 553 486 538 337 334 799 202 747 459 943 750 324 461 844 891 489 351 580 481 511 566 747 521 656 393 659 677 792 799 386 602 682 529 405 469 801 597 530 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac Siloxane A104001 101 True False False 1 6300 1030.8400000000 115 6300 94 94 1029.8600000000 1031.5600000000 1.7000000000 15 7 1.0000000000 15 22 1030.8400000000 242.9826956874 94 100 522.2553191489 False False 385 491 387 495 679 335 459 452 655 269 551 1070 269 730 369 391 633 976 675 899 645 415 581 318 446 388 550 440 700 583 628 122 322 732 252 450 325 590 189 173 619 683 369 703 734 287 212 229 795 686 422 236 342 698 556 469 279 472 759 233 497 426 457 430 668 623 680 235 402 695 580 653 161 572 508 436 823 1133 378 688 346 375 1862 145 609 603 230 861 450 625 327 831 282 699 6301 1033.6000000000 115 6301 5 5 1033.4600000000 1033.8600000000 0.4000000000 16 8814 1.0000000000 1 1 1033.6000000000 83.2000000000 5 20 83.2000000000 False False 85 55 126 79 71 6302 1041.8600000000 115 6302 169 82 1038.8800000000 1055.5300000000 16.6500000000 20 8816 1.0000000000 1 1 1041.8600000000 525.7439024390 82 100 525.7439024390 False False 56 237 78 237 137 127 129 11312 153 213 171 89 71 94 87 292 134 126 301 201 229 126 4916 452 68 111 224 4420 57 196 139 401 301 77 278 92 319 89 160 101 173 56 83 154 123 71 122 329 282 80 102 266 90 72 155 102 61 95 91 115 154 143 77 99 94 59 90 104 3107 100 135 7879 81 192 180 116 65 130 64 309 152 158 6303 1057.4900000000 115 6303 13 12 1056.6100000000 1058.5100000000 1.9000000000 20 8815 1.0000000000 1 1 1057.4900000000 101.2500000000 12 67 101.2500000000 False False 84 134 85 87 113 57 68 83 112 76 143 173 6304 1060.7600000000 115 6304 26 22 1059.4800000000 1062.5000000000 3.0200000000 21 27 0.6956521739 9 46 1060.6400000000 5395.3677683036 22 100 33720.0454545455 False False 66 68 110 65 133374 70 58 92 83 142342 147469 72 65 59 75 59 82 56 105010 67 212419 80 6305 1065.6400000000 115 6305 41 40 1064.0300000000 1066.8000000000 2.7700000000 21 8810 1.0000000000 1 1 1065.6400000000 75.8500000000 40 83 75.8500000000 False False 59 55 83 60 77 50 76 80 56 108 70 92 73 90 63 78 55 74 68 96 76 63 163 63 89 74 68 69 77 101 68 52 85 54 76 98 76 84 64 71 6306 1075.2400000000 115 6306 13 11 1074.4200000000 1075.9800000000 1.5600000000 24 8808 1.0000000000 1 1 1075.2400000000 66.4545454545 11 33 66.4545454545 False False 56 58 59 85 70 76 61 55 81 59 71 6307 1078.1300000000 115 6307 6 5 1078.0500000000 1078.5200000000 0.4700000000 25 8809 1.0000000000 1 1 1078.1300000000 136.4000000000 5 20 136.4000000000 False False 77 355 81 83 86 6308 1088.8900000000 115 6308 237 93 1083.7100000000 1093.2700000000 9.5600000000 27 58 5.0000000000 1 1 1088.8900000000 316.3010752688 93 100 316.3010752688 False False 212 201 179 191 176 353 276 291 329 2913 253 282 226 152 127 266 197 189 275 351 230 136 219 225 259 58 1472 364 187 142 97 1709 166 401 187 197 295 163 228 236 370 270 294 80 300 386 264 73 201 199 138 62 215 230 226 253 238 180 144 74 206 247 280 148 118 86 203 201 265 301 148 52 176 176 170 133 182 154 156 1502 186 282 3676 301 130 189 120 145 224 67 281 119 185 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 6309 1103.6900000000 115 6309 94 94 1103.0200000000 1104.0800000000 1.0600000000 30 82 1.0000000000 21 28 1103.6900000000 211.6477275069 94 100 646.9680851063 False False 536 658 369 396 323 927 478 379 778 869 474 489 261 861 531 1111 834 471 385 750 859 674 522 601 333 998 577 352 469 432 934 852 1063 320 719 298 101 679 681 629 153 1031 191 902 481 558 585 799 1320 384 302 827 485 181 367 433 613 565 695 1072 332 720 98 803 949 1230 915 1003 413 404 516 538 887 540 993 565 992 1393 1171 1102 639 628 605 1108 959 403 669 208 493 787 872 233 384 1346 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 6310 1111.4700000000 115 6310 5 5 1110.8900000000 1111.9600000000 1.0700000000 32 92 0.5555555555 13 18 1111.4800000000 168.0942456639 5 100 208.6000000000 False False 313 140 155 131 304 6311 1119.6800000000 115 6311 10 10 1119.2300000000 1120.2300000000 1.0000000000 34 6857 0.2857142857 4 7 1119.6500000000 152.4642184678 10 100 149.6000000000 False False 80 366 103 233 246 74 62 61 116 155 6312 1124.2700000000 115 6312 93 77 1121.8200000000 1125.7200000000 3.9000000000 34 8806 1.0000000000 1 1 1124.2700000000 115.6623376623 77 100 115.6623376623 False False 144 116 65 70 81 79 106 80 154 179 113 54 73 132 119 125 215 86 150 92 155 157 148 104 75 78 119 140 79 81 157 69 88 132 112 131 152 74 89 81 275 93 135 109 118 140 96 102 144 93 201 109 85 73 167 94 156 105 95 84 135 69 89 197 108 54 155 98 87 152 64 108 122 79 68 206 187 6313 1132.2000000000 115 6313 106 94 1130.6100000000 1133.1200000000 2.5100000000 36 8807 1.0000000000 1 1 1132.2000000000 852.2659574468 94 100 852.2659574468 False False 1207 467 524 288 405 2010 710 353 1290 2101 310 699 738 1831 825 1569 1307 839 902 1156 772 730 893 196 253 1468 895 144 489 837 2368 947 502 480 440 970 105 977 498 369 511 1758 85 1108 1126 238 273 1115 2300 465 807 864 155 385 246 789 705 652 1007 1129 228 398 172 1104 812 1382 1857 1044 1220 895 829 1465 955 816 402 715 701 2259 474 813 1062 610 1214 374 939 1699 814 533 439 717 795 574 333 1887 6314 1146.1500000000 115 6314 75 61 1145.1600000000 1146.6800000000 1.5200000000 40 8804 1.0000000000 1 1 1146.1500000000 92.5901639344 61 100 92.5901639344 False False 115 107 67 92 129 140 132 117 72 108 93 103 73 108 99 78 77 82 76 77 211 68 59 78 110 78 58 128 74 144 117 67 86 72 224 102 58 88 53 82 92 84 82 68 81 82 52 57 81 66 55 130 95 93 82 63 117 59 95 121 91 6315 1161.9000000000 115 6315 51 45 1161.1700000000 1163.5600000000 2.3900000000 42 8805 1.0000000000 1 1 1161.9000000000 99.9555555555 45 100 99.9555555555 False False 77 60 74 106 76 95 429 102 83 101 92 84 74 300 60 68 69 149 72 53 76 87 94 84 64 67 74 62 70 66 84 76 88 174 62 73 97 66 295 58 157 81 53 93 73 6316 1169.7600000000 115 6316 38 32 1168.2800000000 1172.0400000000 3.7600000000 46 7359 3.0000000000 1 1 1169.7600000000 93.6875000000 32 100 93.6875000000 False False 64 80 127 72 84 81 52 64 99 61 103 120 96 150 157 67 70 108 71 155 66 132 199 52 160 62 105 52 68 74 84 63 6317 1178.3600000000 115 6317 36 33 1176.9100000000 1180.1000000000 3.1900000000 49 114 0.7333333333 18 30 1178.2800000000 1157.3472209667 33 100 615.0909090909 False False 1106 114 630 1168 163 1065 423 141 225 712 905 945 725 154 1275 1193 1098 1090 793 72 1136 890 506 338 79 869 1278 65 66 189 528 258 99 6318 1192.3200000000 115 6318 16 15 1191.4300000000 1192.8100000000 1.3800000000 52 165 4.0000000000 1 1 1192.3200000000 142.5333333333 15 33 142.5333333333 False False 157 111 65 363 86 119 145 182 115 114 189 111 152 162 67 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 6319 1197.5900000000 115 6319 86 86 1197.0800000000 1198.9200000000 1.8400000000 53 139 0.7619047619 6 21 1197.5900000000 1152.8464280889 86 100 4172.1744186046 False False 6135 7386 6167 1195 603 13146 82 7983 9361 169 2085 811 896 7062 1406 6125 3169 739 1248 6633 4085 7794 3630 9039 2174 75 2757 2466 136 3657 127 10188 2799 3655 4939 5459 3545 8709 6856 3971 7148 1230 3901 3019 3288 2550 5876 8853 823 892 3956 1807 1904 8060 4712 5550 1369 5305 1702 3946 3453 4486 6286 169 645 7345 1801 7802 5632 11874 5957 3837 2351 10264 93 7270 208 12708 3677 1099 4102 2191 4002 811 875 5516 6320 1206.1800000000 115 6320 75 66 1205.6300000000 1206.8000000000 1.1700000000 56 8802 1.0000000000 1 2 1206.1600000000 100.0000000000 66 100 98.8939393939 False False 55 76 117 115 93 63 190 71 63 171 148 76 98 130 75 83 93 79 117 109 100 56 135 66 74 83 94 123 77 143 128 65 70 110 122 75 91 102 86 76 74 82 79 76 58 105 73 120 61 69 117 74 76 111 137 157 134 206 87 91 133 65 118 71 135 120 6321 1226.1700000000 115 6321 13 12 1225.3300000000 1226.4800000000 1.1500000000 62 8801 1.0000000000 1 1 1226.1700000000 66.4166666666 12 67 66.4166666666 False False 75 59 64 59 62 55 72 58 55 55 91 92 6322 1229.5200000000 115 6322 5 5 1229.2500000000 1229.7900000000 0.5400000000 64 6846 1.0000000000 4 5 1229.4500000000 171.1229942846 5 100 322.6000000000 False False 384 215 318 134 562 6323 1232.2000000000 115 6323 20 19 1231.7700000000 1232.5900000000 0.8200000000 64 8800 1.0000000000 1 1 1232.2000000000 88.4210526315 19 33 88.4210526315 False False 64 73 89 54 76 167 121 72 85 107 75 104 82 100 72 63 110 81 85 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 6324 1236.7400000000 115 6324 94 94 1236.2500000000 1237.4800000000 1.2300000000 67 172 1.0000000000 17 26 1236.7100000000 527.0418787336 94 100 2223.2340425531 False False 2206 2643 1649 1720 1558 3168 3025 2940 3048 2713 2323 2922 1665 2999 1936 3030 3431 1971 3142 2816 2473 2033 2535 2414 3008 2213 1755 2444 1562 1448 2500 1825 1700 1968 1553 2225 2448 1525 2573 1568 2872 2920 1818 2008 1919 2879 1691 2263 2004 1898 1614 1350 1924 2662 2206 3064 2782 1560 2107 1396 1900 2475 2399 2616 1374 2620 2046 1481 1900 2639 3237 2085 1980 1965 1635 1837 2141 2404 1636 1745 2259 2095 2392 3374 3112 2069 2785 1893 1502 1631 1583 2849 1959 1754 6325 1245.0200000000 115 6325 6 5 1244.3700000000 1246.0200000000 1.6500000000 68 8803 1.0000000000 1 1 1245.0200000000 218.2000000000 5 33 218.2000000000 False False 849 65 60 58 59 6326 1250.6900000000 115 6326 7 5 1250.2400000000 1251.0900000000 0.8500000000 71 184 0.8333333333 6 6 1250.6500000000 100.0000000000 5 67 118.0000000000 False False 97 129 117 59 188 6327 1253.7100000000 115 6327 94 89 1252.9900000000 1256.0000000000 3.0100000000 71 187 1.0000000000 17 22 1253.6400000000 182.0447000012 89 100 923.5056179775 False False 478 210 181 1357 1158 477 1151 1054 362 2325 2594 1048 651 1124 212 358 1784 2063 666 733 397 1283 1411 1763 95 3308 379 697 116 245 1370 173 437 1015 258 949 225 2326 398 1720 251 1409 3716 2558 434 1101 1106 84 2027 3084 1594 2055 290 925 122 62 1501 701 1838 124 143 188 327 780 1477 790 958 96 301 161 250 169 390 84 388 158 616 1106 80 621 639 706 1371 406 2208 214 2351 1538 143 6328 1259.3500000000 115 6328 94 94 1259.0100000000 1259.6500000000 0.6400000000 72 5975 0.7586206896 14 29 1259.3800000000 783.3570881244 94 100 2640.7127659574 False False 2186 2537 1932 1638 1792 3670 2722 3040 3475 9995 1351 2933 1447 3356 1675 3254 3137 2164 2631 3540 2742 1947 2239 2913 2389 2483 4894 2830 1963 1452 3002 8096 1959 2234 1878 2354 1692 1915 2078 1803 3018 3408 1392 2274 1945 2935 1435 2129 2619 2277 1679 1896 1568 2196 2554 2834 2883 1739 2247 1894 1486 3098 1445 2994 1921 2810 2787 1943 1475 2431 3460 2001 2146 2455 2026 2097 2350 3334 2038 2397 5822 2469 2534 12043 3593 1488 2573 2054 1937 1703 1908 2862 2013 2274 6329 1263.1400000000 115 6329 88 88 1262.6600000000 1263.7700000000 1.1100000000 73 5349 13.0000000000 1 1 1263.1400000000 3163.1818181818 88 100 3163.1818181818 False False 4871 1849 2107 1053 1541 3730 1393 3255 2938 423 7420 2467 2529 4296 2199 1118 1361 1653 4312 10383 2691 2684 3358 8459 2904 943 8650 1853 876 1670 96 5094 3855 624 2010 3595 4444 3054 1900 5794 2494 2446 2280 2884 8304 9777 4452 3130 2100 1574 8897 4906 4834 1679 4474 797 1100 2901 1392 632 1785 1495 1844 1120 1805 9454 1391 2501 1471 2847 3373 2461 559 3582 466 7102 1074 380 5380 565 2748 3545 6257 7898 1974 5702 2047 1029 6330 1267.0800000000 115 6330 11 11 1266.7800000000 1267.7400000000 0.9600000000 75 247 0.8333333333 2 18 1267.1400000000 1139.6782944884 11 100 1028.9090909090 False False 1581 529 946 719 404 476 3013 694 325 1040 1591 6331 1275.4600000000 115 6331 57 45 1274.5500000000 1278.0600000000 3.5100000000 77 8799 1.0000000000 1 2 1275.2200000000 193.5980587562 45 100 106.1777777777 False False 79 73 57 83 156 164 85 367 82 126 90 81 75 97 77 144 56 194 118 88 63 121 141 85 92 68 97 105 74 73 66 93 79 100 61 97 63 123 173 305 97 80 83 78 69 6332 1290.8700000000 115 6332 90 88 1290.3800000000 1291.8700000000 1.4900000000 83 236 1.3333333333 1 3 1290.8800000000 125.1608748951 88 100 478.4659090909 False False 487 346 201 392 298 448 253 574 340 648 619 750 468 372 236 205 356 614 1170 600 423 200 549 666 1716 274 1144 354 127 174 263 218 1062 96 444 806 351 455 310 1890 511 885 209 1026 1198 467 290 492 235 450 1086 947 1135 359 339 100 473 448 322 89 185 183 457 196 268 819 293 295 297 304 203 294 68 309 176 553 221 343 438 87 329 854 352 715 155 1284 322 145 6333 1296.3800000000 115 6333 53 52 1295.6200000000 1298.5500000000 2.9300000000 85 313 5.0000000000 1 1 1296.3800000000 894.5576923076 52 100 894.5576923076 False False 1721 151 2275 236 309 766 1824 317 72 914 1597 593 235 279 1583 243 1075 1080 203 1557 992 1114 208 2121 1080 1337 1404 840 52 150 1098 1363 569 554 151 479 1315 1279 609 4983 75 71 907 111 587 493 1687 482 687 309 136 2244 6334 1301.6100000000 115 6334 113 81 1300.2800000000 1303.6300000000 3.3500000000 89 349 0.3684210526 9 19 1301.9800000000 719.3286463379 81 100 311.7777777777 False False 213 257 421 225 253 601 115 456 2932 156 278 115 234 330 70 140 271 176 289 200 183 85 156 219 1609 173 369 250 1416 102 195 307 200 135 125 280 203 243 104 235 212 213 208 88 333 221 243 92 164 185 96 109 146 190 223 71 496 87 236 226 220 248 681 243 133 160 113 76 190 1228 127 227 2001 345 195 164 133 146 99 168 197 6335 1309.9100000000 115 6335 92 88 1309.4900000000 1310.3600000000 0.8700000000 90 275 0.8750000000 10 16 1309.9300000000 167.6503231971 88 100 481.3750000000 False False 754 709 491 628 234 735 289 547 921 652 187 402 141 398 271 842 951 381 362 784 970 322 430 361 244 474 214 797 202 486 388 639 350 529 1089 256 511 451 457 306 761 197 223 355 237 85 331 543 175 430 250 389 337 619 244 584 493 914 571 626 437 424 744 185 265 1120 249 649 759 700 598 302 374 885 282 752 366 632 934 152 591 241 525 164 188 259 295 770 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 6336 1320.3000000000 115 6336 88 88 1319.8700000000 1320.7300000000 0.8600000000 95 289 1.0000000000 18 24 1320.3000000000 180.3797343770 88 100 493.5000000000 False False 346 247 317 839 518 658 606 936 748 195 820 1211 470 244 410 671 837 800 875 409 694 125 772 764 647 193 871 532 342 301 138 177 448 434 804 482 227 561 226 633 251 342 106 422 1186 582 145 699 289 687 1186 513 561 296 611 431 749 736 908 571 317 169 336 559 660 437 505 426 249 305 208 207 343 382 167 368 551 169 382 249 500 526 205 655 137 624 374 619 6337 1332.7600000000 115 6337 7 7 1332.5400000000 1333.0000000000 0.4600000000 102 8840 1.0000000000 1 1 1332.7600000000 174.8571428571 7 100 174.8571428571 False False 126 60 235 311 174 162 156 6338 1335.6700000000 115 6338 5 5 1335.5800000000 1335.7100000000 0.1300000000 103 404 0.8923076923 27 65 1335.6200000000 684.6700973417 5 100 1939.8000000000 False False 2861 2017 1701 1075 2045 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 6339 1346.3700000000 115 6339 89 88 1345.9200000000 1346.9300000000 1.0100000000 110 383 0.5833333333 6 12 1346.3400000000 236.1450440811 88 100 690.7386363636 False False 490 1092 2160 713 1417 2087 124 317 1938 605 237 524 73 696 1562 564 691 427 238 655 848 517 258 165 385 461 224 1532 204 1200 449 470 686 287 1409 520 451 265 617 505 782 368 444 867 198 98 534 326 1621 478 753 224 234 841 394 679 531 679 608 389 2840 355 1056 115 1275 650 1832 3478 1031 711 607 518 459 571 515 423 168 401 788 133 649 203 430 254 305 263 1038 606 6340 1351.1100000000 115 6340 69 64 1350.0300000000 1351.5200000000 1.4900000000 111 5326 1.6000000000 3 5 1351.0100000000 106.5766028625 64 100 325.2968750000 False False 147 73 467 190 405 107 134 1339 551 821 319 414 279 216 241 131 346 71 665 94 183 85 115 268 156 409 198 180 182 478 524 139 437 783 1621 78 85 296 644 715 366 417 572 410 834 101 283 167 63 220 92 112 94 188 216 300 83 323 146 646 104 216 168 112 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 6341 1370.2300000000 115 6341 43 31 1368.5100000000 1373.0800000000 4.5700000000 118 5306 0.2631578947 10 19 1370.2100000000 403.5145467648 31 100 160.1935483870 False False 76 294 602 273 140 64 76 141 138 79 63 88 100 204 60 67 60 112 105 104 68 91 613 67 95 98 92 159 216 256 365 6342 1375.9200000000 115 6342 110 76 1374.8900000000 1376.9900000000 2.1000000000 119 8839 1.0000000000 1 1 1375.9200000000 118.8157894736 76 100 118.8157894736 False False 94 102 174 70 101 91 81 117 110 269 145 213 103 120 104 127 182 70 130 58 174 97 193 79 143 115 75 89 170 87 135 158 63 109 99 211 60 144 50 174 186 267 83 66 111 135 244 200 83 111 89 112 106 184 88 74 91 78 89 72 101 141 93 86 66 196 79 83 186 86 84 124 80 119 68 83 6343 1391.2100000000 115 6343 79 76 1389.9200000000 1391.7500000000 1.8300000000 125 477 0.8400000000 16 25 1391.2200000000 181.8209729947 76 100 372.1184210526 False False 302 539 208 354 165 314 339 440 103 358 273 164 639 149 785 355 259 507 992 405 503 316 282 99 273 762 196 388 319 989 230 319 460 517 389 805 178 326 227 499 224 462 299 76 194 367 281 260 718 251 273 983 208 221 183 700 133 554 176 225 541 392 278 517 462 52 426 128 584 843 233 336 281 269 240 184 6344 1395.3000000000 115 6344 5 5 1395.2200000000 1395.5100000000 0.2900000000 127 476 2.0000000000 1 1 1395.3000000000 166.6000000000 5 100 166.6000000000 False False 235 152 96 114 236 6345 1401.9300000000 115 6345 25 20 1401.3800000000 1402.5800000000 1.2000000000 128 8838 1.0000000000 1 1 1401.9300000000 83.5500000000 20 100 83.5500000000 False False 76 93 69 56 76 103 88 93 114 130 118 65 71 72 94 61 81 91 63 57 6346 1406.4000000000 115 6346 64 59 1406.0700000000 1406.9400000000 0.8700000000 130 450 2.0000000000 1 3 1406.3800000000 409.8951965750 59 100 159.5254237288 False False 81 156 116 247 93 182 117 163 61 642 108 64 110 195 502 127 97 238 56 109 260 140 200 95 279 155 156 86 66 85 472 157 250 249 82 106 112 227 124 172 222 74 98 222 164 269 84 163 111 77 108 119 144 60 88 149 68 123 132 6347 1411.9000000000 115 6347 74 73 1411.4300000000 1412.5400000000 1.1100000000 132 521 0.9130434782 14 23 1411.8800000000 213.7924366840 73 100 431.3561643835 False False 389 697 278 356 210 310 415 433 512 226 262 678 241 693 314 277 391 937 515 555 280 427 447 818 188 432 365 1087 371 278 557 662 562 719 225 376 368 629 426 459 328 131 184 507 382 369 803 236 315 851 411 228 268 678 200 483 249 290 627 501 314 419 505 493 507 768 328 355 427 309 347 238 73 6348 1418.9100000000 115 6348 93 83 1418.3500000000 1419.3800000000 1.0300000000 135 8835 1.0000000000 1 1 1418.9100000000 131.1084337349 83 100 131.1084337349 False False 88 114 101 136 99 144 131 148 107 253 322 126 221 93 65 192 144 223 193 155 77 108 147 116 116 155 205 81 170 79 74 106 57 73 99 127 143 125 73 124 104 138 85 75 185 94 149 142 222 173 69 171 105 103 106 92 194 94 93 126 78 194 203 132 179 107 107 120 101 164 110 115 183 62 172 61 106 96 156 128 140 235 103 6349 1422.1300000000 115 6349 91 78 1421.5800000000 1423.6300000000 2.0500000000 136 8836 1.0000000000 1 1 1422.1300000000 165.1410256410 78 100 165.1410256410 False False 189 162 133 88 296 223 248 406 105 104 98 112 103 99 291 192 76 239 167 221 127 135 242 70 119 147 330 98 269 264 182 257 240 409 195 147 64 290 146 119 117 153 56 77 224 107 108 256 124 104 126 271 109 68 90 121 324 73 207 91 182 164 212 86 78 60 198 106 248 252 318 199 123 92 99 78 78 100 6350 1428.5300000000 115 6350 11 10 1428.0400000000 1429.4000000000 1.3600000000 138 8837 1.0000000000 1 1 1428.5300000000 63.5000000000 10 50 63.5000000000 False False 67 68 70 62 71 65 58 54 56 64 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 6351 1445.6500000000 115 6351 5 5 1445.4100000000 1445.7400000000 0.3300000000 144 497 0.8684210526 18 38 1445.6500000000 420.9883882986 5 100 1170.0000000000 False False 637 301 251 4115 546 6352 1452.3900000000 115 6352 6 6 1452.1400000000 1452.6100000000 0.4700000000 147 8834 1.0000000000 1 1 1452.3900000000 78.1666666666 6 33 78.1666666666 False False 77 83 63 100 57 89 6353 1455.5200000000 115 6353 98 94 1455.0800000000 1456.3100000000 1.2300000000 149 8833 1.0000000000 1 1 1455.5200000000 244.6382978723 94 100 244.6382978723 False False 213 178 214 272 230 247 282 255 252 1304 233 406 263 156 238 181 128 277 305 198 157 174 221 254 313 230 881 362 174 218 164 328 150 262 160 138 311 162 236 104 373 198 294 173 259 425 318 221 160 209 217 172 270 330 308 327 201 250 125 208 288 165 316 168 170 153 104 188 264 264 216 259 232 207 140 152 196 141 111 80 307 154 208 592 175 214 144 261 136 249 185 274 277 137 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 6354 1462.6800000000 115 6354 88 88 1462.2900000000 1464.1100000000 1.8200000000 150 549 0.8225806451 1 62 1462.7000000000 215384.4059739030 88 100 53019.9659090909 False False 8534 24697 344342 103191 103913 413369 2919 23523 406699 4007 25484 65589 2101 13528 162717 3459 67751 86213 4348 9919 50924 9184 19627 29726 174726 2976 29927 43013 1686 92332 2886 11315 97290 2007 67239 72649 6053 11178 27858 155116 28301 73190 5835 87369 33588 21038 8110 16005 83923 58307 39008 3528 3298 36864 8885 2218 70701 54519 82502 7328 157040 5139 30231 2396 124754 13849 121570 274036 32163 18336 9104 9739 1337 18579 2971 9807 2926 4701 14176 1890 28946 4010 7094 18242 7011 4125 230236 2817 6355 1466.3800000000 115 6355 5 5 1465.7300000000 1466.5400000000 0.8100000000 151 536 0.2105263157 9 19 1466.1900000000 115.8081853798 5 50 137.4000000000 False False 68 124 70 56 369 6356 1470.2900000000 115 6356 11 7 1469.5400000000 1471.0200000000 1.4800000000 153 8832 1.0000000000 1 1 1470.2900000000 86.7142857142 7 50 86.7142857142 False False 63 85 121 93 86 84 75 6357 1477.3600000000 115 6357 88 88 1476.7500000000 1478.3400000000 1.5900000000 156 736 0.8803418803 20 117 1477.3100000000 3674.5035547165 88 100 9397.8522727272 False False 22717 11935 11579 5635 2317 25059 478 11719 18013 3887 7210 2633 1713 28390 2292 10296 10209 2679 5840 28520 11799 21305 8007 7475 3684 2387 7915 11572 577 9904 2288 12161 6367 5604 15640 7308 18552 11394 8463 4844 11207 2913 12878 5315 8739 4044 21529 9115 1386 2888 13594 6531 5403 10687 6604 6181 3638 11159 4169 7633 7914 9652 11013 538 2296 30854 3545 16910 9484 15624 14742 17054 4153 17710 2500 21624 614 3938 26222 349 12539 4812 17849 6501 9980 3198 2443 6973 6358 1482.7500000000 115 6358 5 5 1482.6600000000 1482.9900000000 0.3300000000 158 795 0.7058823529 10 34 1482.7800000000 701.6325879231 5 100 879.4000000000 False False 996 807 591 785 1218 6359 1490.6200000000 115 6359 21 20 1490.2600000000 1491.2800000000 1.0200000000 160 6824 0.3000000000 5 10 1490.6000000000 185.5814052527 20 100 85.6000000000 False False 73 69 83 59 50 77 127 59 52 137 148 185 98 83 68 64 64 92 59 65 6360 1500.0500000000 115 6360 36 31 1499.2100000000 1500.7900000000 1.5800000000 162 8831 1.0000000000 1 1 1500.0500000000 82.3870967741 31 83 82.3870967741 False False 68 71 114 69 144 109 52 89 101 82 109 69 111 62 97 77 70 74 111 76 72 75 78 97 75 55 75 64 56 81 71 6361 1502.5700000000 115 6361 33 31 1502.2300000000 1504.1800000000 1.9500000000 162 6495 0.8421052631 3 19 1502.4600000000 5297.3581729440 31 100 11346.1612903226 False False 72 24662 23390 107 101 16708 177 220 28207 87 26764 3793 69 10254 63 14885 13429 12051 20386 14215 65 24957 2900 48667 118 170 102 63 11401 29773 23875 6362 1509.5100000000 115 6362 37 34 1508.4800000000 1510.2300000000 1.7500000000 165 653 6.0000000000 1 1 1509.5100000000 236.1764705882 34 100 236.1764705882 False False 60 52 160 250 460 134 281 70 101 712 86 231 134 115 432 80 390 490 523 211 335 407 97 454 68 83 65 81 172 374 454 345 63 60 6363 1514.5000000000 115 6363 24 18 1513.5800000000 1516.0200000000 2.4400000000 166 660 0.7551020408 40 49 1513.8300000000 143.7880814831 18 100 401.7777777777 False False 81 2351 105 2137 79 87 629 124 69 78 116 80 71 80 56 362 656 71 6364 1523.4800000000 115 6364 124 88 1520.6600000000 1524.9100000000 4.2500000000 170 712 10.0000000000 1 1 1523.4800000000 608.8295454545 88 100 608.8295454545 False False 449 258 457 124 310 604 263 125 388 11045 555 134 181 539 68 282 153 140 513 273 111 535 338 536 131 5735 581 203 153 252 3651 248 284 254 271 258 218 482 188 333 245 304 160 255 256 263 233 513 174 58 334 370 241 179 518 144 105 134 150 78 278 126 241 107 164 858 556 145 338 157 327 133 100 234 3106 301 174 7633 277 56 152 140 264 318 93 250 446 266 6365 1528.4300000000 115 6365 84 83 1528.0600000000 1529.3600000000 1.3000000000 171 859 0.4705882352 8 17 1528.3600000000 311.6847389125 83 100 687.1807228915 False False 767 873 353 700 266 907 258 878 921 802 632 389 757 362 497 842 479 758 1217 1261 347 645 707 1103 1221 736 131 224 479 1157 311 934 947 558 657 768 1926 1137 616 359 1080 1549 815 536 552 272 628 1496 684 731 929 476 395 608 1308 715 360 270 342 1079 155 444 1355 370 719 823 674 438 619 216 747 890 82 1199 109 911 520 555 616 362 759 382 384 6366 1539.0000000000 115 6366 83 79 1538.3300000000 1539.6500000000 1.3200000000 174 8830 1.0000000000 1 1 1539.0000000000 133.9113924050 79 100 133.9113924050 False False 103 156 101 132 99 134 194 185 107 91 139 117 74 104 98 71 144 177 168 153 188 168 182 193 103 122 59 111 148 124 82 173 80 122 98 220 122 176 66 151 156 148 150 132 125 173 172 147 152 110 142 118 168 149 105 55 98 254 71 189 136 114 81 106 63 70 116 185 252 165 172 112 145 89 95 77 209 176 167 6367 1545.1400000000 115 6367 98 85 1541.6000000000 1545.6300000000 4.0300000000 179 901 11.5000000000 1 2 1545.2000000000 693.5062806865 85 100 310.7058823529 False False 423 442 203 274 130 292 67 260 444 1272 136 219 118 158 125 351 304 220 248 508 457 110 263 226 241 1009 195 386 178 661 402 336 254 280 274 238 265 248 335 363 213 104 349 127 114 186 271 194 176 202 209 273 138 223 181 356 268 178 282 190 380 135 765 93 474 504 358 427 260 111 835 871 531 96 1283 619 77 162 134 285 85 131 200 146 299 6368 1549.7200000000 115 6368 5 5 1549.4100000000 1549.9000000000 0.4900000000 181 7340 0.7272727272 11 11 1549.6900000000 100.0000000000 5 100 273.6000000000 False False 410 233 270 125 330 6369 1554.2000000000 115 6369 88 88 1553.3900000000 1554.6800000000 1.2900000000 184 820 0.9285714285 3 14 1554.1800000000 1032.2790647083 88 100 2459.6022727272 False False 1927 2274 1146 4507 1868 1076 582 2390 2001 565 3701 4962 1893 2765 906 846 2827 5804 3724 2914 2917 1852 3666 1810 2659 1394 3095 2957 1538 2137 263 1149 4734 90 3099 2402 2996 1926 1416 4214 2863 2591 2458 6852 1953 1694 2955 3341 1553 2780 5996 3052 3430 2084 2888 1070 2939 1575 3987 983 2699 2294 3817 974 1793 2402 1761 2148 3567 2203 2554 4581 829 2824 1029 1983 1396 493 2974 1093 904 3978 2405 5116 1785 4227 976 1604 6370 1562.9300000000 115 6370 49 36 1562.0500000000 1563.7000000000 1.6500000000 187 6691 0.2413793103 14 29 1562.8700000000 306.5811850810 36 100 137.3055555555 False False 210 93 109 323 100 106 102 206 113 93 81 172 87 132 141 63 113 163 70 76 160 80 120 322 112 84 125 101 399 151 100 92 91 101 82 270 6371 1568.0300000000 115 6371 75 75 1567.6100000000 1568.3200000000 0.7100000000 189 837 0.4375000000 2 16 1568.0400000000 1025.6928351987 75 100 740.8666666666 False False 1813 71 442 104 71 233 1625 325 529 1246 125 489 1571 96 2479 192 126 925 2489 180 969 131 196 1513 163 795 169 199 2102 172 95 1463 122 104 102 683 1881 915 780 137 71 58 1915 738 546 103 69 1881 103 163 78 1655 188 89 77 909 3222 343 110 565 164 927 1342 461 2376 947 316 895 81 754 1597 861 620 1042 2477 6372 1571.5700000000 115 6372 88 88 1570.4500000000 1571.8300000000 1.3800000000 191 1057 3.3000000000 1 10 1570.8800000000 1658.8125167040 88 100 3564.1136363636 False False 1689 2615 5343 2748 5865 7205 647 6115 11274 6926 3722 3058 6068 1409 5074 130 1057 2734 12735 4260 2469 1369 6133 5974 4298 3245 5747 1672 245 3236 3784 1467 4576 365 1466 4840 1759 2297 1619 6374 2140 4141 831 3558 5794 4067 887 4360 6691 2293 5734 10654 8304 2042 2352 200 2190 2305 3288 320 3080 758 1727 609 6348 5739 3922 6489 1734 1503 1572 883 75 2593 2845 4308 448 6290 2794 285 2037 8645 2607 2610 784 9867 7275 55 6373 1579.4200000000 115 6373 13 12 1578.6000000000 1579.6800000000 1.0800000000 194 8829 1.0000000000 1 1 1579.4200000000 104.5000000000 12 83 104.5000000000 False False 178 84 57 133 68 79 73 85 163 132 77 125 6374 1583.6400000000 115 6374 34 32 1583.2700000000 1584.4600000000 1.1900000000 197 1034 3.3333333333 3 6 1583.6000000000 234.0040907614 32 100 300.0625000000 False False 364 68 318 372 167 243 496 100 154 467 428 224 220 58 588 283 445 718 396 310 449 310 600 313 401 80 62 89 249 251 269 110 6375 1588.0800000000 115 6375 13 11 1587.1600000000 1589.1300000000 1.9700000000 200 8828 1.0000000000 1 1 1588.0800000000 67.3636363636 11 67 67.3636363636 False False 57 61 65 62 83 78 89 64 61 64 57 6376 1595.3700000000 115 6376 74 64 1592.9800000000 1596.9800000000 4.0000000000 204 8827 1.0000000000 1 2 1595.4600000000 176.9471413470 64 100 193.7187500000 False False 152 83 253 240 149 129 279 233 336 372 253 263 396 104 70 351 294 378 119 170 474 168 158 90 65 168 70 206 187 295 156 140 236 319 90 340 80 68 60 255 422 294 71 162 87 89 79 59 268 186 89 202 136 236 206 73 248 339 160 152 280 56 153 102 6377 1601.8000000000 115 6377 90 81 1600.0100000000 1603.8400000000 3.8300000000 206 940 0.8000000000 5 10 1601.6900000000 2178.4679602787 81 100 711.3580246913 False False 325 221 76 115 66 252 186 526 62 467 2394 93 2333 753 284 58 107 2853 265 237 308 374 1049 2437 341 3511 112 81 176 210 914 241 1256 169 604 238 4101 239 643 217 1355 3855 2104 364 186 58 117 3420 1838 3517 269 350 159 100 332 189 166 256 265 88 992 160 61 199 210 104 272 130 321 410 488 547 177 228 1091 205 1787 159 1918 145 134 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 6378 1608.2600000000 115 6378 5 5 1607.9200000000 1608.5800000000 0.6600000000 208 915 0.7000000000 4 20 1608.3000000000 624.6833705179 5 100 1345.2000000000 False False 1888 2630 1037 562 609 6379 1613.3400000000 115 6379 91 84 1611.6800000000 1615.3600000000 3.6800000000 210 997 8.0000000000 1 1 1613.3400000000 1272.4285714285 84 100 1272.4285714285 False False 3652 277 117 440 284 104 843 299 158 1960 83 4590 1001 601 704 100 7155 5505 129 686 764 258 1951 181 2051 330 484 83 62 95 1126 647 697 1967 2670 554 221 1629 75 1863 458 1847 2554 2326 665 217 221 227 2476 5920 5621 367 433 684 258 110 654 583 59 105 743 157 6874 348 82 195 260 78 584 439 133 5016 498 71 133 518 267 4877 3080 2127 421 6763 283 756 6380 1619.1600000000 115 6380 58 57 1618.6500000000 1619.6300000000 0.9800000000 215 8826 1.0000000000 1 1 1619.1600000000 171.7719298245 57 100 171.7719298245 False False 105 94 226 89 222 308 326 136 103 218 348 144 100 104 154 73 358 282 114 60 200 132 207 99 65 57 378 103 183 95 311 271 228 72 103 228 328 257 377 81 76 268 63 281 78 140 100 60 95 94 104 113 243 88 166 425 58 6381 1628.9900000000 115 6381 57 57 1628.5500000000 1629.9900000000 1.4400000000 220 1259 0.8400000000 3 125 1629.1000000000 23725.4787486364 57 100 30015.2631578947 False False 49179 1040 201 358 10767 9404 833 69595 76060 40135 75 9323 97759 87140 29611 1975 7485 94394 4798 890 2328 7877 38874 3241 17700 111322 56703 24673 3993 247 109680 75133 71088 1813 9238 8242 88 945 7486 112839 212 1027 6694 1721 27056 5265 6448 86183 4981 2769 4991 71666 45455 41421 19373 117369 13707 6382 1632.9100000000 115 6382 10 9 1631.8200000000 1634.3900000000 2.5700000000 221 6220 0.3333333333 3 6 1632.4600000000 130.2884484917 9 80 421.3333333333 False False 53 973 72 74 1035 672 61 89 763 6383 1641.2600000000 115 6383 8 8 1640.9500000000 1641.8300000000 0.8800000000 227 7213 2.0000000000 1 1 1641.2600000000 181.8750000000 8 100 181.8750000000 False False 453 366 104 60 62 83 270 57 6384 1645.4600000000 115 6384 86 85 1644.8400000000 1645.8200000000 0.9800000000 228 1345 0.9473684210 3 19 1645.4300000000 677.3514045570 85 100 1567.4470588235 False False 1288 1232 264 5495 428 207 84 789 188 1097 2369 2235 6546 1088 696 1055 2707 3333 816 971 1030 950 662 3979 309 2022 1149 183 271 352 572 2131 1723 3675 895 824 1022 2361 607 2741 799 5455 1977 2137 655 584 710 8771 2475 2615 2046 1756 995 8262 740 9446 60 233 504 828 176 624 921 640 445 1653 882 528 1016 70 474 282 1160 83 701 460 120 779 3072 1198 1456 855 2992 1082 170 6385 1654.6100000000 115 6385 85 80 1654.1900000000 1655.3100000000 1.1200000000 232 8825 1.0000000000 1 2 1654.5800000000 425.8477281408 80 100 229.2500000000 False False 105 98 143 308 174 115 186 311 160 424 407 333 109 115 120 333 510 319 250 119 362 356 478 447 174 119 60 177 354 132 136 304 214 121 98 620 103 383 76 260 526 344 77 316 119 315 469 446 270 91 182 83 266 255 373 78 74 100 122 161 377 99 122 98 136 165 108 211 291 273 258 113 130 408 177 207 97 511 169 110 6386 1663.6700000000 115 6386 5 5 1663.4600000000 1663.8000000000 0.3400000000 236 1145 0.7777777777 13 63 1663.6800000000 2801.7732841538 5 100 4490.8000000000 False False 5605 3796 2788 4156 6109 6387 1666.8800000000 115 6387 71 71 1666.1700000000 1669.5200000000 3.3500000000 236 1137 0.5625000000 11 48 1666.8900000000 12036.3149662394 71 100 5130.3380281690 False False 1506 1055 209 389 344 270 500 1603 19081 26250 1779 1349 11913 468 508 2091 2620 3415 18483 26456 592 195 585 5715 1517 13038 668 2699 1401 14984 222 12522 846 10279 28530 28506 1580 1149 586 294 26713 8745 23854 1336 2599 310 225 555 756 81 598 1786 170 1821 730 1136 693 309 431 450 2567 939 961 1105 7643 779 18163 947 10629 868 158 6388 1672.6000000000 115 6388 21 18 1671.7600000000 1673.5700000000 1.8100000000 237 8824 1.0000000000 1 1 1672.6000000000 65.2777777777 18 67 65.2777777777 False False 62 86 82 59 66 60 91 52 70 58 62 66 65 76 57 55 54 54 6389 1683.3400000000 115 6389 38 32 1682.6700000000 1684.2800000000 1.6100000000 242 7094 0.4000000000 3 5 1683.0600000000 150.7777979537 32 100 78.1250000000 False False 66 72 60 55 91 50 65 76 61 119 66 87 55 85 114 76 75 103 70 73 103 73 67 86 88 106 64 82 65 77 65 105 6390 1692.1700000000 115 6390 24 23 1691.5400000000 1692.6200000000 1.0800000000 244 8823 1.0000000000 1 1 1692.1700000000 101.5652173913 23 83 101.5652173913 False False 75 94 67 64 90 102 98 189 85 175 93 74 139 79 72 171 120 55 88 114 83 65 144 6391 1701.0000000000 115 6391 83 75 1699.3400000000 1702.5100000000 3.1700000000 248 1556 2.0000000000 1 1 1701.0000000000 333.6133333333 75 100 333.6133333333 False False 131 131 58 113 81 201 111 963 913 693 229 111 80 118 833 104 143 151 216 267 896 955 1022 82 179 636 499 128 547 136 105 77 809 113 339 66 587 945 987 216 157 88 208 869 527 931 111 128 95 126 152 116 139 98 74 350 207 154 62 224 80 96 746 145 203 1109 155 277 82 498 85 932 68 572 186 6392 1706.6000000000 115 6392 17 17 1705.9400000000 1707.0600000000 1.1200000000 250 1586 0.7500000000 3 4 1706.6300000000 127.3905677155 17 100 96.3529411764 False False 55 94 100 96 83 90 159 78 103 185 86 76 109 62 72 101 89 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 6393 1709.8700000000 115 6393 93 92 1709.2300000000 1710.6200000000 1.3900000000 251 1469 0.9791666666 34 48 1709.8600000000 252.3376640065 92 100 641.1956521739 False True 493 723 669 659 529 856 1205 927 1035 165 847 1095 853 543 473 279 426 853 1210 1094 803 339 889 823 924 145 109 1111 627 847 325 63 518 803 576 607 832 455 507 549 1330 483 754 245 582 1195 865 80 340 740 564 74 780 1211 909 632 666 551 362 689 761 850 353 426 213 486 90 780 743 1288 281 788 626 506 470 375 295 714 125 1024 857 146 875 662 650 848 652 533 239 1283 629 584 6394 1713.7300000000 115 6394 5 5 1713.3500000000 1713.7800000000 0.4300000000 252 1495 0.8181818181 6 33 1713.5800000000 782.0791297571 5 100 992.6000000000 False False 1202 881 640 895 1345 6395 1722.6600000000 115 6395 70 65 1721.6100000000 1723.5700000000 1.9600000000 256 1417 29.0000000000 1 1 1722.6600000000 447.8769230769 65 100 447.8769230769 False False 105 84 117 55 85 360 100 64 7201 80 245 128 149 104 67 299 69 74 107 82 286 3220 165 67 118 2649 189 57 135 129 68 98 84 291 116 168 477 109 114 194 197 291 427 81 133 96 108 181 88 142 77 175 78 91 61 2099 128 5276 128 207 50 56 314 161 158 6396 1726.7600000000 115 6396 34 32 1726.3600000000 1727.6000000000 1.2400000000 257 6396 3.0000000000 1 1 1726.7600000000 124.4375000000 32 100 124.4375000000 False False 145 68 302 135 108 89 108 100 62 105 124 92 186 128 152 88 71 62 129 108 158 128 86 157 96 80 65 124 208 307 112 99 6397 1733.2200000000 115 6397 20 18 1732.0200000000 1733.7700000000 1.7500000000 259 1808 2.6363636363 6 11 1733.2200000000 1944.7414281904 18 100 685.4444444444 False False 59 2869 64 65 63 1754 88 2088 55 58 73 64 61 64 99 1518 3237 59 6398 1738.4300000000 115 6398 53 39 1737.6200000000 1739.7200000000 2.1000000000 260 6940 1.0000000000 1 2 1738.4400000000 110.3062269933 39 100 84.9487179487 False False 60 63 101 75 119 120 83 97 96 99 70 106 147 63 66 52 67 85 55 104 65 122 77 65 101 93 97 65 62 58 87 102 56 59 83 96 89 77 131 6399 1743.0200000000 115 6399 5 5 1742.8600000000 1743.3100000000 0.4500000000 262 1717 0.8333333333 16 24 1743.0400000000 181.6199073778 5 100 349.2000000000 False False 642 335 212 153 404 6400 1747.8200000000 115 6400 96 87 1747.1400000000 1749.7000000000 2.5600000000 265 1761 3.2500000000 1 4 1747.7600000000 123.8356360745 87 100 300.7241379310 False False 313 290 65 145 225 224 437 351 191 542 151 246 502 171 411 370 218 202 692 254 203 69 306 280 607 598 429 152 239 114 228 93 476 192 269 359 174 328 255 571 271 324 75 930 275 213 145 225 344 183 528 572 928 271 307 264 114 174 259 191 129 82 436 258 443 311 215 214 258 143 98 106 218 140 422 108 383 779 170 238 186 406 157 193 739 440 356 6401 1754.9900000000 115 6401 116 84 1754.3000000000 1758.5200000000 4.2200000000 269 8763 1.0000000000 1 1 1754.9900000000 211.4523809523 84 100 211.4523809523 False False 360 196 141 142 165 311 569 134 233 71 117 164 216 222 487 143 289 142 300 111 127 152 118 145 151 92 335 184 123 155 162 210 123 233 210 173 160 317 126 116 332 105 73 75 193 179 211 118 85 236 183 452 216 118 291 128 153 285 211 143 383 488 175 257 274 228 223 242 146 143 257 186 214 621 215 403 118 184 177 146 105 215 207 443 6402 1767.3500000000 115 6402 33 32 1765.5300000000 1767.9100000000 2.3800000000 272 1707 0.2222222222 8 18 1767.4400000000 327.6703677786 32 100 176.6250000000 False False 254 116 246 102 95 70 69 217 189 442 140 233 240 271 174 608 529 343 75 211 76 63 67 71 62 67 61 69 90 191 150 61 6403 1776.9100000000 115 6403 41 35 1776.2800000000 1777.9000000000 1.6200000000 276 1627 1.6000000000 4 5 1776.8800000000 124.9242059288 35 100 298.8857142857 False False 56 81 93 80 2135 115 76 67 108 113 1047 82 888 142 75 71 130 150 214 93 54 93 134 177 55 83 89 62 1510 110 1836 82 166 102 92 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 6404 1785.3300000000 115 6404 7 6 1784.6600000000 1785.7200000000 1.0600000000 278 1664 0.2777777777 17 36 1785.2200000000 150.8509808174 6 67 128.5000000000 False False 112 229 175 98 82 75 6405 1790.8500000000 115 6405 101 86 1789.7100000000 1793.4900000000 3.7800000000 280 2215 47.0000000000 1 1 1790.8500000000 1195.5581395348 86 100 1195.5581395348 False False 116 587 862 243 628 1629 246 168 1530 17645 298 449 308 726 411 494 308 233 206 737 245 126 131 401 11278 293 620 233 944 11164 194 473 104 749 323 84 86 345 695 615 404 149 696 309 119 248 168 891 282 306 100 427 165 416 236 614 325 270 1168 146 616 182 961 137 788 1846 582 300 267 271 215 299 10506 105 246 17748 436 165 500 178 88 192 126 203 1058 437 6406 1800.0000000000 115 6406 9 8 1799.7000000000 1800.3600000000 0.6600000000 283 2164 2.0000000000 1 1 1800.0000000000 126.3750000000 8 67 126.3750000000 False False 177 107 82 286 156 72 60 71 6407 1804.6300000000 115 6407 88 88 1802.9000000000 1806.1900000000 3.2900000000 284 2051 0.8278688524 11 122 1804.6200000000 8315.5925884177 88 100 26875.0568181818 False False 49763 52142 20332 60215 9959 39861 5208 17363 32342 7542 9192 42204 5111 28029 7530 31964 64472 49673 7932 64944 54436 26207 22971 10400 17750 5765 7438 43865 7305 21685 5389 42421 22885 25040 62420 23274 37223 14812 42969 18948 54040 10506 15994 21950 13508 6856 24919 17715 8822 45258 16072 6108 7896 56191 14748 26102 50459 55759 46295 24683 12062 20691 49983 4584 9803 71081 8263 40007 52111 37653 29195 22213 15345 45558 3860 54439 8689 10144 59245 2860 50408 6724 41183 7855 16383 5266 7596 28942 6408 1813.6400000000 115 6408 88 88 1812.3100000000 1814.3500000000 2.0400000000 287 1861 25.5000000000 1 2 1813.6200000000 163.2257557219 88 100 9514.1363636363 False False 7783 5423 5276 15270 17659 9669 16386 10522 10434 650 10254 16008 11203 8417 16242 850 12554 14857 10854 13368 15444 6511 11165 10640 10241 694 10839 11609 15815 3809 401 6839 11262 530 16331 14294 4717 12080 5302 10673 6606 11230 3670 12077 10939 10532 7478 11491 15207 17081 10728 10216 10522 7086 15013 562 18408 15376 13584 669 2386 3075 6707 18655 15928 12521 16263 6317 5361 8268 5190 5871 317 6524 236 8031 18273 568 8840 15655 13167 10722 8112 12222 4287 10615 11221 562 6409 1816.4900000000 115 6409 32 32 1815.2500000000 1817.9300000000 2.6800000000 287 1887 6.0000000000 1 1 1816.4900000000 9933.6250000000 32 100 9933.6250000000 False False 11816 16770 15400 7986 1680 12962 14605 11387 9309 6789 8010 10630 3297 10766 6222 8201 3790 5250 8408 8902 13145 15593 8947 8839 7583 12319 17298 9093 13839 14493 6136 8411 6410 1820.1600000000 115 6410 11 6 1818.7700000000 1821.7500000000 2.9800000000 288 8765 1.0000000000 1 1 1820.1600000000 92.0000000000 6 80 92.0000000000 False False 123 139 53 60 99 78 6411 1825.2300000000 115 6411 11 8 1824.5000000000 1825.9200000000 1.4200000000 291 8764 1.0000000000 1 1 1825.2300000000 77.7500000000 8 33 77.7500000000 False False 70 57 96 62 114 64 97 62 6412 1835.6900000000 115 6412 5 5 1835.4600000000 1835.8500000000 0.3900000000 294 1831 9.8333333333 1 6 1835.6000000000 518.7238025758 5 100 977.0000000000 False False 1752 864 703 291 1275 6413 1840.1500000000 115 6413 91 87 1839.3000000000 1840.8800000000 1.5800000000 296 2619 2.5000000000 4 8 1840.2100000000 579.8732300303 87 100 409.5172413793 False False 159 274 302 387 211 349 548 501 371 2898 136 577 479 255 135 199 352 402 496 395 427 182 308 311 540 1318 628 370 297 188 1040 170 500 216 481 804 177 209 293 1283 187 615 95 318 381 210 179 464 283 237 664 521 338 307 189 240 350 444 951 211 98 83 212 343 367 523 118 229 134 268 89 91 173 627 289 288 1938 386 157 499 652 197 70 85 923 281 156 6414 1848.2400000000 115 6414 6 6 1847.5500000000 1848.6600000000 1.1100000000 301 2526 6.6666666666 2 3 1848.2400000000 111.0922910721 6 100 707.6666666666 False False 1742 345 463 133 316 1247 6415 1851.0500000000 115 6415 91 88 1850.1600000000 1851.8600000000 1.7000000000 301 2501 2.2800000000 1 25 1851.1100000000 10721.2130349192 88 100 2202.5000000000 False False 3304 728 386 250 397 1183 278 1182 606 1707 453 97 3602 597 537 383 143 108 9958 5980 154 508 1407 790 4757 2226 3158 149 112 692 1317 288 15762 293 195 13857 2432 818 405 16298 422 11055 255 12792 1021 522 424 1194 313 108 2870 11373 6424 579 686 472 137 240 512 421 339 223 589 287 455 8901 254 846 448 663 490 337 171 862 1860 3878 268 1574 928 120 149 7527 2709 267 311 9225 540 282 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 6416 1856.4800000000 115 6416 18 17 1856.1300000000 1856.9900000000 0.8600000000 303 2480 0.0967741935 22 31 1856.5500000000 116.6992901146 17 83 103.9411764705 False False 129 159 124 78 58 91 94 78 158 145 104 142 76 69 117 79 66 6417 1860.3800000000 115 6417 92 88 1859.8000000000 1861.0300000000 1.2300000000 304 2417 13.2000000000 2 5 1860.7300000000 8787.5947859117 88 100 2251.4545454545 False False 3271 631 271 288 453 1073 298 1106 342 3175 499 115 3671 567 583 365 54 89 10655 5538 111 440 1711 787 5127 2512 3314 111 134 694 1643 182 16387 268 94 14002 2507 885 359 15536 299 11051 230 13644 1159 593 414 1147 314 98 2823 10792 7321 527 784 522 110 124 430 403 298 164 524 314 474 8622 285 671 322 497 418 301 181 744 2097 3682 288 3664 597 88 99 7793 2789 326 268 9161 541 287 6418 1866.4500000000 115 6418 29 25 1865.7600000000 1867.2200000000 1.4600000000 305 2319 10.3333333333 5 9 1866.2300000000 1318.7567455497 25 100 1692.0800000000 False False 87 151 74 92 9680 8225 58 4711 90 68 118 75 67 57 128 82 149 65 108 68 6646 11191 57 158 97 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 6419 1871.2000000000 115 6419 12 12 1870.7400000000 1872.3100000000 1.5700000000 307 2280 0.6451612903 21 62 1872.0900000000 610.0441905755 12 100 913.0000000000 False False 2488 58 1756 1350 78 66 55 132 102 2017 2776 78 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 6420 1876.8100000000 115 6420 84 82 1876.1400000000 1877.6000000000 1.4600000000 308 3174 0.7454545454 26 55 1876.8000000000 9592.0521121051 82 100 1770.3048780487 False False 1430 436 337 172 333 789 633 901 465 5672 126 2402 233 328 214 100 5472 3751 56 253 629 699 2791 3645 2200 93 334 394 2479 248 11750 457 90 10293 1270 407 181 12200 162 8500 85 7118 160 1121 240 1721 6978 2553 217 529 482 120 112 411 425 244 53 195 662 352 7084 132 587 260 294 329 95 130 892 3627 2756 598 6183 495 277 80 5516 1835 128 6210 432 522 6421 1881.8000000000 115 6421 72 70 1881.2600000000 1882.2500000000 0.9900000000 311 3106 17.5000000000 1 2 1882.0000000000 2567.8697677747 70 100 779.4857142857 False False 2164 124 131 83 53 190 578 333 498 148 1954 234 109 127 129 4338 3441 151 200 726 513 1316 666 86 89 196 196 319 179 1672 487 168 704 108 133 116 862 554 144 407 105 705 3949 4386 215 304 132 211 101 124 121 134 308 4109 122 215 157 371 185 164 365 2707 456 213 3039 1793 415 139 4448 245 6422 1883.9800000000 115 6422 13 11 1883.5100000000 1884.5900000000 1.0800000000 311 3105 5.0000000000 1 2 1884.2000000000 101.8575818730 11 100 291.2727272727 False False 616 127 446 278 63 385 70 77 463 537 142 6423 1893.6200000000 115 6423 50 49 1892.9200000000 1894.0800000000 1.1600000000 313 3296 0.5652173913 6 23 1893.5800000000 429.1270439679 49 100 237.7551020408 False False 779 266 62 331 110 58 84 325 360 281 73 87 205 324 143 83 434 73 180 393 183 263 200 230 1524 79 72 94 67 364 1241 73 111 161 174 60 137 320 138 101 101 82 157 196 240 136 241 92 162 6424 1897.3300000000 115 6424 29 29 1896.9300000000 1897.9800000000 1.0500000000 314 3370 11.0000000000 1 1 1897.3300000000 353.1034482758 29 100 353.1034482758 False False 65 368 192 480 288 217 280 145 215 994 60 879 1021 739 481 68 138 584 144 56 633 65 302 265 418 463 137 491 52 6425 1899.8900000000 115 6425 70 66 1899.0200000000 1900.9900000000 1.9700000000 314 7376 0.6666666666 1 3 1900.0000000000 125.2087104429 66 100 100.5909090909 False False 86 71 55 146 124 86 147 69 175 54 172 79 136 162 103 99 116 88 87 84 86 72 138 75 106 108 151 102 154 76 131 90 86 93 81 110 80 71 66 105 158 104 62 103 140 88 92 116 91 108 77 84 104 130 65 70 88 101 134 62 123 78 75 81 119 66 6426 1905.5600000000 115 6426 37 28 1903.7800000000 1906.5600000000 2.7800000000 315 8766 1.0000000000 1 1 1905.5600000000 86.1428571428 28 67 86.1428571428 False False 81 182 71 78 68 149 69 56 79 66 103 85 111 81 124 69 53 149 68 91 57 82 71 78 51 86 90 64 6427 1909.0300000000 115 6427 23 19 1908.4700000000 1909.5900000000 1.1200000000 315 3384 0.4444444444 11 36 1909.2200000000 1274.3149022920 19 100 516.2105263157 False False 2160 109 59 80 3078 1160 97 74 75 124 119 99 101 99 670 1368 92 115 129 6428 1914.5100000000 115 6428 22 19 1913.7600000000 1915.2200000000 1.4600000000 316 2692 0.2307692307 10 13 1914.5000000000 124.3758794914 19 83 80.7894736842 False False 74 121 88 63 64 97 110 65 72 76 141 72 74 82 57 65 60 91 63 6429 1917.2100000000 115 6429 15 14 1916.7700000000 1918.4400000000 1.6700000000 316 2697 0.2857142857 4 14 1917.5500000000 319.0502210052 14 100 378.9285714285 False False 201 71 950 490 194 696 362 68 402 207 436 205 321 702 6430 1920.9200000000 115 6430 41 34 1920.1300000000 1921.8700000000 1.7400000000 316 2729 4.0000000000 1 2 1920.9200000000 111.0506795313 34 100 167.5000000000 False False 284 169 85 71 128 146 221 101 80 144 81 122 222 147 163 89 218 78 122 820 191 874 81 72 59 114 71 142 122 77 132 66 138 65 6431 1927.9600000000 115 6431 20 19 1927.2800000000 1928.4400000000 1.1600000000 322 2792 1.5000000000 1 6 1927.8000000000 125.9638056158 19 100 178.2631578947 False False 315 117 144 90 97 114 132 62 183 100 110 91 633 149 658 89 127 74 102 6432 1932.6300000000 115 6432 63 61 1932.1100000000 1933.5300000000 1.4200000000 323 2967 3.0000000000 1 1 1932.6300000000 153.0163934426 61 100 153.0163934426 False False 209 103 133 105 395 145 178 152 144 159 168 151 102 103 177 107 122 117 148 185 78 79 105 134 265 203 109 159 140 313 140 178 227 162 116 209 207 246 155 251 90 91 132 108 226 118 108 232 128 112 85 115 88 70 102 220 192 117 220 134 67 6433 1937.1300000000 115 6433 15 13 1936.6600000000 1937.9800000000 1.3200000000 326 2853 0.3333333333 6 12 1937.2400000000 312.8675949987 13 100 339.7692307692 False False 531 745 418 585 94 153 115 286 173 230 577 138 372 6434 1940.2000000000 115 6434 88 88 1939.4300000000 1940.8400000000 1.4100000000 326 2842 1.1111111111 3 9 1940.1900000000 425.9839301582 88 100 2078.8863636363 False False 715 577 516 3088 1694 1162 2245 3472 764 726 3340 2848 2033 1051 2098 268 522 3961 4652 1319 626 1027 3285 3262 5751 716 6737 416 1002 555 117 608 7119 133 910 5801 408 2882 560 10270 388 4832 536 6133 5364 3683 1195 4252 2148 1938 6954 4077 4734 462 2972 88 1796 552 5143 255 178 239 550 1243 2640 1186 2211 446 559 1723 537 560 72 1565 150 843 2044 634 1549 853 776 3176 891 2758 708 5034 2953 126 6435 1945.4300000000 115 6435 90 88 1944.1700000000 1946.9800000000 2.8100000000 327 3020 8.0000000000 1 1 1945.4300000000 744.3181818181 88 100 744.3181818181 False False 249 671 1085 680 746 1671 266 197 1502 4781 689 1033 84 507 782 493 599 692 178 399 772 416 284 157 333 4027 140 894 335 1065 3122 306 381 119 830 297 200 161 306 220 666 336 330 455 584 383 432 277 849 867 169 145 155 561 268 519 614 628 446 360 1602 225 790 211 932 148 872 2035 621 380 380 519 276 382 3816 90 335 7155 568 240 540 227 175 515 199 232 718 604 6436 1954.2300000000 115 6436 5 5 1954.0400000000 1954.3100000000 0.2700000000 330 3689 14.0000000000 1 1 1954.2300000000 171.0000000000 5 83 171.0000000000 False False 73 266 141 264 111 6437 1959.8400000000 115 6437 90 86 1959.0200000000 1960.4400000000 1.4200000000 332 5920 1.0000000000 1 2 1959.8200000000 130.0865379777 86 100 247.8372093023 False False 197 62 191 437 215 542 101 159 266 417 671 138 160 167 309 107 363 179 761 145 270 116 368 226 266 221 152 169 70 329 123 247 171 420 84 163 439 107 190 247 98 127 246 1086 644 280 169 212 328 172 130 649 270 184 101 260 284 158 86 257 233 161 234 168 105 357 321 108 329 251 259 234 104 55 93 273 243 124 302 127 68 765 130 167 269 128 6438 1964.2200000000 115 6438 6 6 1963.6400000000 1964.8200000000 1.1800000000 334 8756 1.0000000000 1 1 1964.2200000000 64.3333333333 6 50 64.3333333333 False False 60 74 69 58 64 61 6439 1969.4200000000 115 6439 68 60 1968.7800000000 1970.2300000000 1.4500000000 334 8755 1.0000000000 1 1 1969.4200000000 161.0666666666 60 100 161.0666666666 False False 124 171 247 147 269 151 402 117 267 93 84 158 241 250 75 267 246 74 109 211 224 95 72 148 285 115 93 123 189 89 120 74 212 137 180 152 244 215 63 129 103 214 324 276 147 118 202 91 82 283 102 154 63 105 62 216 78 113 105 164 6440 1978.5100000000 115 6440 81 70 1977.7500000000 1979.5700000000 1.8200000000 336 8757 1.0000000000 1 1 1978.5100000000 124.3428571428 70 100 124.3428571428 False False 62 90 53 134 67 142 76 116 106 143 152 182 84 51 83 137 132 147 213 151 141 248 139 104 147 70 245 125 180 76 85 85 374 104 355 172 170 74 68 109 149 149 139 154 107 101 65 111 198 188 53 69 117 57 70 162 82 93 87 67 94 121 94 128 150 138 62 55 162 90 6441 1984.1600000000 115 6441 5 5 1984.0000000000 1984.2500000000 0.2500000000 338 3740 0.9551282051 50 156 1984.1200000000 1555.6047365508 5 100 2216.2000000000 False False 2954 2127 1321 1398 3281 6442 1987.3500000000 115 6442 44 40 1986.4900000000 1988.0100000000 1.5200000000 338 3774 1.5000000000 2 2 1987.3800000000 100.0000000000 40 100 141.6500000000 False False 108 75 103 176 137 77 99 103 98 303 147 127 154 125 69 129 87 189 169 121 175 230 163 120 113 128 156 188 342 97 83 103 74 97 213 111 157 195 199 126 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 6443 1997.4000000000 115 6443 88 87 1996.8200000000 1998.7100000000 1.8900000000 341 3840 0.9240506329 38 79 1997.3400000000 298.1107607036 87 100 681.1149425287 False False 192 417 744 1456 875 778 358 948 1080 684 789 2712 816 321 597 607 2056 744 508 1278 449 938 1023 812 417 995 900 264 352 331 775 779 161 627 678 133 306 395 1477 282 633 208 411 1171 631 296 956 771 1329 1315 669 633 352 554 78 1153 1346 1904 101 306 138 240 832 861 683 229 912 387 404 513 289 67 760 574 549 401 613 1200 328 743 664 288 258 336 1265 783 69 6444 2003.3100000000 115 6444 6 6 2002.9000000000 2003.6900000000 0.7900000000 344 3912 0.4705882352 11 17 2003.1700000000 176.9305822846 6 83 155.0000000000 False False 121 248 134 239 122 66 6445 2028.2300000000 115 6445 8 8 2027.3300000000 2029.1200000000 1.7900000000 352 8758 1.0000000000 1 1 2028.2300000000 63.6250000000 8 40 63.6250000000 False False 64 78 56 61 55 68 71 56 6446 2033.9100000000 115 6446 5 5 2033.6300000000 2034.0800000000 0.4500000000 354 3414 1.1428571428 5 7 2033.9100000000 157.7685838601 5 100 246.2000000000 False False 265 127 102 437 300 6447 2045.9200000000 115 6447 83 64 2044.6000000000 2047.3000000000 2.7000000000 359 8759 1.0000000000 1 1 2045.9200000000 96.2031250000 64 100 96.2031250000 False False 106 78 59 154 63 97 97 282 60 130 103 108 95 77 120 129 74 116 53 85 190 73 50 101 70 69 128 74 65 148 107 65 84 102 118 60 82 74 58 91 131 88 80 80 78 66 91 69 96 102 63 81 125 87 72 139 65 84 220 94 104 65 64 118 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 6448 2079.0400000000 115 6448 88 88 2078.5100000000 2080.4400000000 1.9300000000 374 3443 0.7272727272 20 99 2079.0900000000 1156.0373607676 88 100 7384.2954545454 False False 2885 2441 17713 3370 25896 36758 3626 5805 35007 12227 4140 5141 2841 2633 30194 1117 3239 5311 6331 4140 3844 1779 5551 4089 5523 11104 6268 2515 1282 12736 11390 3721 6471 494 3533 6307 1975 4335 1842 9930 2749 4535 1092 5772 7719 3566 2070 4315 36720 2813 6772 4726 6583 2868 3672 748 2905 3343 4374 873 17525 2237 2542 1484 35508 4393 33669 26828 2171 3391 2937 1538 365 3472 4022 2979 4978 13907 5593 1200 2799 4481 1922 3117 967 6789 34637 648 6449 2091.7700000000 115 6449 87 74 2090.9800000000 2093.8800000000 2.9000000000 378 3626 14.0000000000 1 1 2091.7700000000 191.8108108108 74 100 191.8108108108 False False 127 246 98 60 105 130 160 138 186 1339 64 96 216 116 128 99 103 275 246 115 79 72 145 266 697 314 95 83 63 509 74 267 96 246 84 96 401 66 267 209 114 156 113 66 333 294 186 127 98 76 111 164 56 61 121 144 179 212 143 112 98 108 163 163 125 1322 116 58 89 242 99 368 134 67 6450 2099.3900000000 115 6450 45 36 2098.1200000000 2100.9900000000 2.8700000000 380 3671 35.0000000000 1 1 2099.3900000000 243.4166666666 36 100 243.4166666666 False False 72 73 58 122 106 1294 53 85 53 102 63 89 53 85 1069 85 89 896 66 64 77 72 63 51 89 61 64 163 117 89 145 948 2048 61 74 64 6451 2136.2600000000 115 6451 72 70 2134.5000000000 2136.8400000000 2.3400000000 394 4419 0.7894736842 13 38 2136.2100000000 926.6028530397 70 100 359.6428571428 False False 152 369 521 96 260 162 1058 237 607 250 119 62 431 586 395 218 455 66 162 227 701 784 390 356 711 122 651 505 535 100 125 354 1033 485 517 52 652 424 275 95 211 455 430 358 508 422 163 414 442 548 64 417 76 226 82 82 372 89 92 125 779 179 1596 87 355 321 120 240 490 132 6452 2142.3400000000 115 6452 72 72 2141.6200000000 2144.4600000000 2.8400000000 395 4300 0.9328859060 20 149 2142.3100000000 11736.4667203474 72 100 10527.8611111111 False False 2401 14629 2741 24393 2100 5347 11790 8163 4136 30472 4004 2047 4263 19683 27274 7870 3513 20427 1159 6599 7882 31204 7443 14470 2319 3715 30749 24750 24472 1575 3714 15373 35664 19703 25448 755 28098 8347 4579 1247 11252 3410 19208 7282 6962 8817 20143 8104 19319 20231 24747 2458 1674 18967 5236 3679 3661 5678 16506 2442 583 1249 5421 3032 1044 15980 5173 1575 3666 677 8780 6532 6453 2150.8200000000 115 6453 5 5 2150.0900000000 2151.4800000000 1.3900000000 398 8760 1.0000000000 1 1 2150.8200000000 77.6000000000 5 60 77.6000000000 False False 69 54 62 139 64 6454 2159.0200000000 115 6454 58 45 2157.6400000000 2160.2500000000 2.6100000000 400 4278 5.0000000000 1 1 2159.0200000000 128.6222222222 45 100 128.6222222222 False False 116 94 92 64 85 121 181 79 97 370 223 78 74 84 139 80 65 77 74 88 59 138 91 88 163 78 82 71 136 285 454 67 96 80 67 226 50 212 77 68 60 263 112 80 404 6455 2171.8000000000 115 6455 63 53 2170.8900000000 2173.3000000000 2.4100000000 401 4253 3.0000000000 1 1 2171.8000000000 149.9433962264 53 100 149.9433962264 False False 50 86 86 69 152 90 204 321 107 96 108 154 107 130 96 117 214 100 566 75 74 111 137 66 184 104 130 573 593 136 88 115 125 512 104 111 131 81 118 89 112 102 103 67 72 86 122 69 77 318 79 94 136 6456 2181.5400000000 115 6456 30 23 2180.6700000000 2182.2400000000 1.5700000000 402 4504 0.2941176470 5 17 2181.1900000000 161.3433700994 23 100 92.8260869565 False False 68 71 126 78 89 111 102 73 169 91 85 100 92 57 73 122 94 105 66 99 55 95 114 6457 2200.1400000000 115 6457 97 85 2198.8900000000 2201.0000000000 2.1100000000 411 8761 1.0000000000 1 1 2200.1400000000 128.8117647058 85 100 128.8117647058 False False 167 113 61 83 80 189 118 141 173 118 97 199 115 187 94 122 185 149 260 215 148 100 144 140 132 100 57 169 75 158 129 122 123 68 86 116 261 161 130 121 129 234 105 64 109 117 85 63 174 213 267 132 99 84 88 121 134 80 91 133 116 64 143 189 119 56 126 102 79 77 159 71 163 130 169 161 110 129 163 77 76 59 315 93 75 6458 2224.9900000000 115 6458 47 39 2223.7000000000 2225.6600000000 1.9600000000 420 4485 0.2777777777 6 18 2224.8900000000 178.3815088744 39 100 112.6666666666 False False 74 100 74 103 86 96 73 65 112 191 98 95 67 149 158 157 94 94 195 92 85 135 143 103 97 149 160 213 82 105 81 113 103 96 87 63 129 74 203 6459 2231.8700000000 115 6459 20 16 2230.7700000000 2232.5900000000 1.8200000000 423 4477 0.6666666666 2 6 2231.8100000000 118.0828675960 16 100 80.4375000000 False False 59 82 63 107 55 72 50 65 74 71 64 83 146 65 95 136 6460 2244.8200000000 115 6460 89 82 2243.2100000000 2245.8600000000 2.6500000000 427 3953 0.8695652173 2 92 2244.8500000000 82843.5956829174 82 100 19503.0731707317 False False 11309 16316 14740 67334 9660 22382 69 27364 32376 13854 57690 16097 8357 20286 130 36277 59442 23130 15327 44185 4936 31796 17093 32587 112 19341 30207 81 8059 8931 28501 50673 23146 7762 12580 13762 50748 16048 24636 3289 28112 25337 14474 96 4554 24638 11520 53381 23876 19452 22613 19368 12130 116 52953 46327 73242 94 7847 4007 15304 16651 16036 10629 20891 14487 16203 6496 4563 7173 18369 106 12560 91 32031 15875 8064 10740 2604 24192 21319 118 6461 2246.7600000000 115 6461 5 5 2246.6300000000 2246.9100000000 0.2800000000 428 8762 1.0000000000 2 2 2246.8400000000 100.0000000000 5 80 3153.6000000000 False False 6190 1913 187 63 7415 6462 2265.5700000000 115 6462 29 24 2264.1000000000 2266.2500000000 2.1500000000 432 3928 0.2500000000 13 24 2265.4400000000 286.5158516642 24 100 126.0416666666 False False 130 111 234 93 60 101 203 79 83 66 126 82 75 194 132 185 188 224 60 92 77 159 101 170 6463 2273.0800000000 115 6463 50 42 2272.0000000000 2274.7200000000 2.7200000000 435 5507 0.1904761904 8 21 2273.1400000000 294.6759336959 42 100 107.4761904761 False False 79 73 90 72 162 87 65 64 121 104 77 100 93 117 248 70 97 100 94 167 109 87 280 215 99 85 223 79 118 61 65 65 109 91 76 55 80 76 84 163 143 71 6464 2290.6000000000 115 6464 142 76 2284.6300000000 2295.2500000000 10.6200000000 438 4067 0.9178082191 25 146 2286.2100000000 3132.4075157478 76 100 10465.7894736842 False False 13193 8624 56 12292 67 88 11865 2274 19108 16759 20295 10355 90 9031 15295 22405 18851 10444 5569 14701 11738 24113 440 23313 6932 65 132 2621 21698 13187 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532.4000000000 False False 641 534 301 423 763 6468 2352.4000000000 115 6468 29 25 2351.5900000000 2354.1600000000 2.5700000000 462 5609 0.2142857142 19 28 2352.9600000000 564.9815297139 25 100 130.7600000000 False False 67 57 343 59 86 67 121 96 268 240 166 70 135 61 74 78 72 119 88 108 88 217 360 124 105 6469 2359.5900000000 115 6469 83 82 2358.9700000000 2360.5400000000 1.5700000000 463 4760 0.8135593220 29 59 2359.5600000000 203.6574428255 82 100 326.0243902439 False False 468 155 153 483 163 421 256 487 362 245 451 656 197 268 405 511 477 629 472 432 77 659 372 374 306 305 198 243 157 307 185 497 227 268 386 152 584 221 265 152 382 505 203 128 335 159 250 423 583 904 311 297 239 331 395 389 286 154 173 230 305 200 463 172 240 208 317 181 151 164 354 320 245 389 240 197 528 213 188 788 235 333 6470 2369.2300000000 115 6470 5 5 2369.0600000000 2369.7200000000 0.6600000000 466 4738 0.7195121951 53 82 2369.3500000000 226.4679374327 5 100 358.2000000000 False False 456 342 241 120 632 6471 2408.9000000000 115 6471 7 6 2408.3800000000 2409.2400000000 0.8600000000 481 4538 1.5000000000 1 2 2408.7600000000 676.9061055724 6 100 641.8333333333 False False 699 768 551 65 499 1269 6472 2411.7400000000 115 6472 64 58 2410.9000000000 2412.4400000000 1.5400000000 481 6204 2.0000000000 1 1 2411.7400000000 124.4310344827 58 100 124.4310344827 False False 74 178 61 83 117 58 147 209 134 73 65 102 176 174 90 115 53 109 205 132 258 89 113 108 93 69 87 81 194 57 148 144 318 191 93 94 170 232 174 215 99 75 125 136 169 60 82 87 63 60 65 102 83 120 172 145 198 93 6473 2414.6800000000 115 6473 5 5 2414.1200000000 2414.8100000000 0.6900000000 481 4532 0.4444444444 25 45 2414.5400000000 256.9006802626 5 100 308.4000000000 False False 463 182 209 193 495 6474 2443.9800000000 115 6474 18 11 2442.2200000000 2446.1100000000 3.8900000000 491 8790 1.0000000000 1 1 2443.9800000000 90.5454545454 11 80 90.5454545454 False False 70 109 55 79 137 88 91 60 72 169 66 6475 2453.4500000000 115 6475 12 8 2452.7300000000 2454.2500000000 1.5200000000 491 8789 1.0000000000 1 1 2453.4500000000 88.8750000000 8 67 88.8750000000 False False 88 90 79 108 124 62 105 55 6476 2458.3400000000 115 6476 11 11 2457.4800000000 2459.3800000000 1.9000000000 492 5571 2.1666666666 4 6 2458.4300000000 128.2306698693 11 100 435.0909090909 False False 71 1076 51 64 914 537 68 68 516 1357 64 6477 2480.9500000000 115 6477 19 18 2480.4700000000 2481.7100000000 1.2400000000 501 8788 1.0000000000 1 2 2480.9900000000 100.0000000000 18 100 75.1111111111 False False 75 66 70 52 59 81 80 75 89 67 105 56 103 67 86 51 77 93 6478 2493.9800000000 115 6478 16 14 2493.2600000000 2495.1000000000 1.8400000000 505 8787 1.0000000000 1 1 2493.9800000000 191.9285714285 14 83 191.9285714285 False False 81 135 67 63 443 155 93 678 64 122 65 93 482 146 6479 2515.3600000000 115 6479 24 20 2514.4800000000 2516.9100000000 2.4300000000 510 4608 0.2187500000 12 32 2515.3500000000 328.9161526262 20 83 163.7500000000 False False 92 371 346 121 197 243 62 226 92 62 292 53 68 78 66 69 321 125 254 137 6480 2524.1400000000 115 6480 8 7 2523.6000000000 2524.5500000000 0.9500000000 512 8796 1.0000000000 1 1 2524.1400000000 83.7142857142 7 67 83.7142857142 False False 79 106 59 136 77 58 71 6481 2550.7100000000 115 6481 26 23 2550.0600000000 2551.6100000000 1.5500000000 517 6957 0.1875000000 8 16 2550.7700000000 196.6151466147 23 100 147.5217391304 False False 132 107 163 188 106 227 92 158 216 130 108 192 90 140 104 160 94 161 301 179 95 77 173 6482 2554.0400000000 115 6482 5 5 2553.5800000000 2554.2200000000 0.6400000000 518 8271 0.7000000000 6 10 2553.9000000000 386.0770257716 5 100 582.2000000000 False False 442 283 772 75 1339 6483 2564.8100000000 115 6483 5 5 2564.3500000000 2565.3100000000 0.9600000000 522 7616 1.0000000000 3 3 2564.8100000000 100.0000000000 5 60 94.6000000000 False False 55 56 61 90 211 6484 2571.7600000000 115 6484 49 41 2569.3400000000 2572.6800000000 3.3400000000 524 5002 3.0000000000 1 1 2571.7600000000 94.3414634146 41 100 94.3414634146 False False 70 81 106 68 243 76 191 179 68 65 72 81 59 120 140 89 88 83 80 80 101 68 89 117 67 55 68 79 66 81 105 88 175 51 95 71 82 122 62 65 122 6485 2577.3500000000 115 6485 5 5 2576.7600000000 2578.1200000000 1.3600000000 525 8795 1.0000000000 1 1 2577.3500000000 79.0000000000 5 60 79.0000000000 False False 116 55 72 63 89 6486 2586.8100000000 115 6486 7 6 2586.5400000000 2587.4600000000 0.9200000000 527 6609 2.0000000000 1 1 2586.8100000000 84.8333333333 6 33 84.8333333333 False False 94 71 122 81 66 75 6487 2604.0600000000 115 6487 13 12 2602.9000000000 2604.6000000000 1.7000000000 530 8793 2.0000000000 1 1 2604.0600000000 80.8333333333 12 60 80.8333333333 False False 107 65 63 67 89 60 74 68 82 63 169 63 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 6488 2621.5400000000 115 6488 100 88 2619.3100000000 2625.0200000000 5.7100000000 531 5012 0.6558441558 33 154 2621.2200000000 4484.4173271083 88 100 12109.3409090909 False False 11942 10049 6025 13292 11404 17365 17908 17428 14472 2015 18129 12008 15970 12453 17369 6961 8030 16361 19285 16295 12711 6250 19351 17963 19089 1363 17512 6764 12071 9298 1015 5224 20388 3037 12563 19985 7102 16562 6520 14193 11720 19121 3825 18575 14456 20121 7308 16726 14291 13723 16097 19266 20917 10986 14227 4314 17274 10882 14019 5152 4888 5604 8719 16540 19206 17000 17111 12580 6831 9245 7226 5318 1827 8832 1384 13543 18995 2951 14080 12544 10291 17486 6634 16743 3288 19205 16906 3923 6489 2627.8800000000 115 6489 6 6 2627.1500000000 2628.2000000000 1.0500000000 533 8798 1.0000000000 1 1 2627.8800000000 87.5000000000 6 100 87.5000000000 False False 71 101 60 79 129 85 6490 2651.7800000000 115 6490 20 17 2650.8200000000 2652.8900000000 2.0700000000 542 7906 2.0000000000 1 1 2651.7800000000 107.5882352941 17 100 107.5882352941 False False 93 157 110 76 63 67 74 94 265 142 89 150 65 99 68 87 130 6491 2668.1600000000 115 6491 13 11 2667.5800000000 2669.3000000000 1.7200000000 546 4936 0.4166666666 28 60 2668.1800000000 246.5034685116 11 100 179.8181818181 False False 224 156 67 155 84 91 178 276 356 59 332 6492 2692.8300000000 115 6492 15 15 2691.9000000000 2694.3200000000 2.4200000000 554 8797 1.0000000000 1 1 2692.8300000000 96.8000000000 15 100 96.8000000000 False False 128 72 84 68 64 65 61 151 129 82 113 131 127 65 112 6493 2701.2500000000 115 6493 26 26 2700.1100000000 2701.9500000000 1.8400000000 556 4897 1.5000000000 1 2 2701.1200000000 311.5982056365 26 100 226.0769230769 False False 154 298 50 205 211 205 291 148 168 153 273 192 161 320 104 231 128 211 150 257 358 386 83 140 792 209 6494 2705.7600000000 115 6494 20 13 2704.3000000000 2707.2300000000 2.9300000000 557 7126 1.0000000000 1 2 2705.7000000000 108.3132097928 13 50 76.0000000000 False False 53 54 72 84 77 105 101 77 87 93 77 56 52 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 6495 2716.5000000000 115 6495 5 5 2716.1600000000 2716.8200000000 0.6600000000 561 4902 0.8550724637 38 138 2716.5000000000 857.4558214723 5 100 857.0000000000 False False 821 564 680 418 1802 6496 2722.0200000000 115 6496 29 27 2720.5200000000 2722.7100000000 2.1900000000 562 4830 2.8666666666 1 15 2722.0100000000 910.9133152713 27 100 308.2592592592 False False 105 56 71 1302 102 72 133 825 121 695 162 127 235 112 181 149 104 82 155 77 68 63 828 56 59 2318 65 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 6497 2733.5800000000 115 6497 7 7 2733.3100000000 2733.8600000000 0.5500000000 565 4805 0.3170731707 27 41 2733.5600000000 142.6632978107 7 100 115.0000000000 False False 58 66 179 150 159 75 118 6498 2742.7500000000 115 6498 8 6 2742.0700000000 2743.9100000000 1.8400000000 567 4873 4.5714285714 5 7 2742.4400000000 169.2309721176 6 100 150.5000000000 False False 139 124 129 63 91 357 6499 2756.7600000000 115 6499 6 6 2756.4000000000 2757.5000000000 1.1000000000 570 8769 1.0000000000 1 1 2756.7600000000 82.5000000000 6 50 82.5000000000 False False 81 71 97 56 109 81 6500 2788.4400000000 115 6500 25 21 2786.8100000000 2790.6400000000 3.8300000000 576 8768 1.0000000000 1 1 2788.4400000000 84.1428571428 21 40 84.1428571428 False False 80 66 126 90 58 57 68 68 76 67 91 78 93 53 98 68 76 87 118 68 181 6501 2800.3400000000 115 6501 56 49 2798.7600000000 2802.7400000000 3.9800000000 578 8767 1.0000000000 1 1 2800.3400000000 92.6326530612 49 100 92.6326530612 False False 94 147 96 89 81 76 151 65 64 89 86 78 84 144 76 63 93 127 57 179 102 68 60 63 109 190 83 90 92 89 62 53 106 194 160 140 74 66 67 54 66 55 54 93 71 97 113 67 62 6502 2809.4600000000 115 6502 26 25 2808.5800000000 2810.5000000000 1.9200000000 579 5265 0.3478260869 9 23 2809.4600000000 422.4636807016 25 100 183.1200000000 False False 150 194 224 106 157 221 199 57 155 172 190 131 461 136 265 151 64 260 128 206 278 282 95 140 156 6503 2819.9100000000 115 6503 15 14 2818.2700000000 2821.6800000000 3.4100000000 581 6631 3.0000000000 1 1 2819.9100000000 90.5000000000 14 60 90.5000000000 False False 61 95 96 134 118 85 128 54 62 77 76 64 88 129 6504 2833.1500000000 115 6504 5 5 2832.5500000000 2833.3600000000 0.8100000000 585 5158 0.8395061728 38 162 2833.0900000000 1374.3273543750 5 100 2122.4000000000 False False 2142 1156 1520 1052 4742 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 6505 2866.4600000000 115 6505 5 5 2865.9200000000 2867.0500000000 1.1300000000 593 5203 0.7200000000 48 75 2866.2700000000 267.7076838646 5 100 317.6000000000 False False 322 183 227 166 690 6506 2936.1800000000 115 6506 16 14 2935.2800000000 2938.0000000000 2.7200000000 604 8773 1.0000000000 1 1 2936.1800000000 83.2142857142 14 83 83.2142857142 False False 50 60 58 74 75 65 104 97 90 75 58 122 154 83 6507 3085.2200000000 115 6507 42 35 3083.3300000000 3086.7600000000 3.4300000000 638 8772 1.0000000000 1 1 3085.2200000000 96.0000000000 35 83 96.0000000000 False False 94 112 130 52 66 111 97 62 134 107 117 117 174 57 50 97 57 77 102 67 108 116 81 95 67 162 81 69 97 165 76 90 115 59 99 6508 3095.7700000000 115 6508 5 5 3095.6700000000 3096.1400000000 0.4700000000 641 5118 0.6363636363 25 55 3095.7300000000 330.4562149094 5 100 372.4000000000 False False 486 168 271 201 736 6509 3199.8300000000 115 6509 11 10 3198.9700000000 3200.9000000000 1.9300000000 663 8770 1.0000000000 1 1 3199.8300000000 65.6000000000 10 33 65.6000000000 False False 65 81 62 54 51 54 82 68 79 60 6510 3346.1400000000 115 6510 39 31 3344.1000000000 3348.0400000000 3.9400000000 697 5152 14.0000000000 1 1 3346.1400000000 204.3225806451 31 100 204.3225806451 False False 106 120 106 641 230 169 107 318 61 190 58 174 331 119 154 86 65 183 266 352 130 157 159 63 123 224 1153 88 113 210 78 6511 3599.7100000000 115 6511 10 9 3599.2200000000 3601.1000000000 1.8800000000 769 8771 1.0000000000 1 1 3599.7100000000 71.6666666666 9 17 71.6666666666 False False 77 87 53 60 85 73 65 86 59 6512 3699.7200000000 115 6512 6 6 3698.6100000000 3700.2700000000 1.6600000000 793 8778 1.0000000000 1 1 3699.7200000000 56.0000000000 6 50 56.0000000000 False False 51 50 64 51 63 57 6513 3955.0700000000 115 6513 7 7 3954.1600000000 3956.9700000000 2.8100000000 878 8779 1.0000000000 1 1 3955.0700000000 62.2857142857 7 33 62.2857142857 False False 54 58 78 60 68 60 58 6514 984.2000000000 116 6514 21 21 983.4300000000 985.3700000000 1.9400000000 1 8780 1.0000000000 1 1 984.2000000000 130.9523809523 21 67 130.9523809523 False False 93 253 83 126 90 94 84 89 84 126 112 65 125 99 90 112 107 219 463 85 151 6515 988.6700000000 116 6515 48 47 988.2000000000 989.1300000000 0.9300000000 1 6865 1.0000000000 4 4 988.6800000000 100.0000000000 47 100 227.4042553191 False False 296 294 250 217 61 376 176 355 222 190 77 310 400 173 59 70 403 174 62 217 75 67 164 308 205 244 268 383 349 348 71 183 64 66 337 420 205 282 277 58 58 397 262 213 179 515 308 6516 991.7600000000 116 6516 90 86 991.4300000000 992.3700000000 0.9400000000 3 8774 1.0000000000 1 1 991.7600000000 109.6976744186 86 100 109.6976744186 False False 65 94 69 123 67 106 174 117 109 85 148 158 72 154 171 138 99 107 137 73 103 124 139 123 88 73 93 113 80 86 121 116 126 59 119 99 121 128 109 96 84 122 81 114 118 109 84 90 104 116 141 86 105 132 85 166 183 144 102 155 113 139 103 111 124 82 112 85 109 98 123 102 77 108 117 143 140 100 128 78 74 87 78 107 99 94 6517 998.8000000000 116 6517 97 94 998.1300000000 999.5600000000 1.4300000000 6 8775 1.0000000000 1 1 998.8000000000 197.7553191489 94 100 197.7553191489 False False 163 135 182 230 204 268 193 229 250 420 189 381 161 232 180 173 254 192 230 309 207 171 194 235 248 216 79 262 181 196 192 124 169 158 154 138 212 157 216 121 252 305 128 184 207 304 142 133 186 171 104 168 148 305 269 315 157 168 155 141 210 225 196 156 140 184 193 166 123 208 283 186 174 204 178 185 178 195 164 162 165 155 247 122 256 204 181 177 196 216 176 319 192 126 6518 1003.3300000000 116 6518 31 31 1002.0200000000 1003.7700000000 1.7500000000 7 8776 1.0000000000 1 1 1003.3300000000 68.3548387096 31 50 68.3548387096 False False 82 60 65 90 65 73 69 67 51 56 83 63 79 65 59 57 57 86 87 59 66 62 67 81 65 59 85 62 56 74 69 6519 1011.1400000000 116 6519 16 16 1010.9000000000 1011.5900000000 0.6900000000 10 8777 1.0000000000 1 1 1011.1400000000 65.5000000000 16 33 65.5000000000 False False 58 78 79 93 54 68 85 59 58 57 50 62 64 59 57 67 6520 1014.8800000000 116 6520 8 8 1014.2900000000 1015.4000000000 1.1100000000 10 8783 1.0000000000 1 1 1014.8800000000 72.3750000000 8 33 72.3750000000 False False 71 57 71 77 88 65 78 72 6521 1017.5100000000 116 6521 90 89 1017.0100000000 1018.1000000000 1.0900000000 10 6866 0.5000000000 1 4 1017.5000000000 1459.8134657881 89 100 473.6404494382 False False 106 73 626 406 258 1028 432 267 2288 730 802 505 292 409 336 357 696 1108 188 317 83 552 384 759 368 1517 565 100 513 205 2145 271 94 127 449 280 130 852 154 436 148 382 816 429 441 115 193 282 244 632 689 666 712 88 77 82 158 662 258 693 196 75 223 169 354 535 652 276 352 466 144 119 50 164 97 52 1433 191 816 3366 182 455 207 647 133 341 106 872 506 6522 1021.7600000000 116 6522 29 25 1020.2000000000 1023.3400000000 3.1400000000 11 8784 1.0000000000 1 1 1021.7600000000 76.4000000000 25 50 76.4000000000 False False 75 74 65 85 89 71 71 91 70 76 96 82 98 84 58 104 55 88 53 60 55 72 67 85 86 6523 1027.6600000000 116 6523 6 6 1027.5100000000 1027.8400000000 0.3300000000 13 8785 1.0000000000 1 1 1027.6600000000 58.3333333333 6 20 58.3333333333 False False 54 54 55 54 56 77 6524 1030.8400000000 116 6524 80 79 1029.9500000000 1031.6500000000 1.7000000000 15 8057 0.6666666666 1 3 1030.8400000000 104.0543037785 79 100 117.4430379746 False False 79 97 93 99 135 109 91 120 63 111 211 137 101 98 74 179 136 174 114 87 135 55 85 70 97 87 164 130 124 78 124 78 73 112 109 136 84 137 130 57 148 114 86 66 137 113 88 103 151 105 107 91 110 145 128 156 85 149 115 129 114 94 90 171 214 92 143 78 113 383 118 173 193 96 102 66 155 68 116 6525 1043.7700000000 116 6525 41 36 1042.8000000000 1045.0900000000 2.2900000000 20 8781 1.0000000000 1 1 1043.7700000000 145.8055555555 36 100 145.8055555555 False False 68 66 95 200 100 97 62 120 62 101 125 60 104 594 122 61 524 77 101 109 81 60 100 82 59 67 83 89 59 86 193 114 1077 83 77 91 6526 1051.7700000000 116 6526 232 94 1046.4000000000 1058.1700000000 11.7700000000 20 8782 1.0000000000 1 1 1051.7700000000 370.7340425531 94 100 370.7340425531 False False 305 673 283 219 229 511 434 399 419 744 212 832 350 380 178 225 460 192 309 736 203 269 221 313 588 495 466 271 210 193 289 131 325 536 168 262 210 345 603 215 251 525 515 325 523 421 238 827 148 419 407 226 506 480 316 337 733 247 380 435 213 407 296 310 205 182 277 182 597 133 465 392 232 730 230 465 212 357 276 594 260 284 365 282 436 209 619 501 318 218 220 652 578 490 6527 1061.6200000000 116 6527 42 41 1060.5100000000 1062.6200000000 2.1100000000 21 29 4.8333333333 2 6 1061.2000000000 215.9833845781 41 100 2275.2195121951 False False 71 134 192 15969 134 103 67 88 128 150 129 17628 65 63 17979 64 94 104 127 126 129 82 54 103 68 61 82 70 124 66 113 115 116 83 57 13428 107 24591 163 202 55 6528 1066.1700000000 116 6528 94 94 1065.4600000000 1066.7300000000 1.2700000000 21 8715 1.0000000000 1 1 1066.1700000000 1825.0638297872 94 100 1825.0638297872 False False 1885 1872 1442 2123 1545 1612 1381 1922 1659 2767 2191 2690 2038 1694 1762 1450 1491 2460 2116 1754 1765 1676 2234 2149 2328 1410 1145 2469 1399 1422 1836 1689 1352 2704 1259 1651 2378 1135 2068 1261 2819 1914 2268 1561 2955 2846 2028 1332 1794 2204 1349 1136 2230 2676 2239 2605 1905 1820 1648 1093 2027 1598 2434 1665 1344 1595 1786 1386 1511 1397 1849 1902 1368 1628 1522 1531 1682 1375 1317 1739 1378 1737 1758 3398 1634 1407 1610 1910 1305 2281 1375 2151 1784 1566 6529 1078.3800000000 116 6529 159 88 1075.1700000000 1082.9500000000 7.7800000000 25 8716 1.0000000000 1 1 1078.3800000000 2684.6590909090 88 100 2684.6590909090 False False 5202 4291 1194 1304 885 493 147 493 379 21139 3278 768 4361 409 1145 281 302 91 648 639 323 954 1119 931 1888 27629 1698 1729 303 321 3551 4777 3037 321 4595 3897 4433 5572 2983 1012 611 8147 2047 7680 1469 6055 427 1213 2433 4966 4128 1058 611 2293 4093 1415 714 321 7548 127 2137 215 571 1581 291 805 4624 1813 4161 4481 3305 179 140 1674 19174 1112 185 2131 554 658 1114 854 673 1550 413 720 2434 2823 6530 1087.2000000000 116 6530 88 88 1086.5400000000 1087.8700000000 1.3300000000 27 8714 0.6666666666 1 3 1087.2000000000 10577.0680203084 88 100 10262.0909090909 False False 11304 9144 6748 10802 8125 6825 3165 8306 5666 34835 17091 12489 8521 8280 5609 3557 5269 9851 13775 7577 8097 8164 10881 11614 19368 32878 19994 7128 2799 4011 16440 6296 26134 3706 9388 25027 6297 11775 6138 25061 9584 18752 3395 23388 22693 13213 7440 12764 3560 11678 19848 14952 12827 9012 8407 2314 10970 6110 15426 2374 5097 3908 7745 3208 4775 14269 9807 5337 7736 5925 6159 3320 1861 7510 23050 9119 3892 18054 6531 2199 7319 10774 6846 15801 3471 10191 8163 4155 f4f207ff-8ff8-4789-99a1-147ae0a36673 Alanine Acid (Amino) M000026 101 L- C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 56-41-7 ChEBI:16977 C00041 alanine 33ca143b-009a-4c92-82cd-355067c664cb Alanine (2TMS) A110001 101 C9H23NO2Si2 27844-07-1 True False False 1 6531 1091.5700000000 116 6531 93 92 1090.6600000000 1093.4200000000 2.7600000000 27 59 0.8333333333 1 6 1091.6200000000 10731.2890591517 92 100 26056.7282608696 False False 19645 14058 10812 13727 11848 22493 8964 23492 19423 240456 19401 27297 9114 25295 4260 15279 20579 17792 33730 26894 26004 12984 21586 37498 27915 129 113936 45949 13538 2744 10912 133649 14123 41036 7474 15735 31118 11250 20885 13475 50390 27929 23111 6679 24768 40994 12403 78 18483 23539 3566 12139 28550 30240 25074 14006 12709 4592 97 15568 20035 16622 5165 8354 11296 21284 3680 11490 48872 12046 74 9316 15561 13019 13723 12414 4040 18218 116410 21706 8924 298079 25743 2885 16394 15062 14965 18815 6862 23839 12608 8304 6532 1095.0000000000 116 6532 6 6 1094.8900000000 1095.4600000000 0.5700000000 27 8719 1.0000000000 1 1 1095.0000000000 73.5000000000 6 83 73.5000000000 False False 77 58 79 90 77 60 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 6533 1103.6900000000 116 6533 94 94 1103.0200000000 1104.1400000000 1.1200000000 30 82 1.0000000000 17 28 1103.6900000000 262.7797016681 94 100 804.4148936170 False False 679 762 417 461 389 1204 628 519 981 1089 622 632 316 1019 604 1469 1103 562 497 944 1030 812 690 786 439 1229 722 416 594 520 1181 1023 1299 347 858 358 154 791 773 688 228 1321 240 1118 589 823 691 1019 1553 467 406 1065 568 211 449 592 730 719 772 1253 414 860 109 1039 1138 1483 1179 1075 518 488 687 624 1076 780 1234 666 1299 1965 1497 1353 794 687 777 1460 1225 584 769 246 620 1028 1111 289 449 1671 6534 1118.4200000000 116 6534 95 72 1115.0000000000 1121.4200000000 6.4200000000 34 8717 1.0000000000 1 1 1118.4200000000 136.0555555555 72 100 136.0555555555 False False 144 193 82 91 118 94 69 221 199 203 90 149 64 148 173 63 165 164 216 169 54 146 145 155 155 109 85 139 187 169 149 290 85 104 138 161 145 219 117 88 152 76 179 168 213 124 134 92 105 143 82 148 117 152 170 143 78 87 115 228 58 81 160 156 173 149 64 96 110 183 73 132 6535 1127.8400000000 116 6535 123 94 1125.4600000000 1128.5300000000 3.0700000000 35 8718 1.0000000000 1 1 1127.8400000000 463.4680851063 94 100 463.4680851063 False False 716 585 155 369 417 716 456 575 617 477 517 1086 164 674 642 661 730 550 678 900 251 565 852 336 615 532 164 288 427 378 864 107 82 618 121 635 397 382 352 175 838 982 141 556 604 996 184 363 594 512 138 108 147 716 306 964 477 112 678 73 629 242 721 631 407 670 600 74 135 630 665 677 364 439 158 168 619 685 174 428 175 86 655 287 770 568 422 345 69 462 84 768 138 306 6536 1132.1500000000 116 6536 116 91 1130.9900000000 1134.9400000000 3.9500000000 36 8710 1.0000000000 1 1 1132.1500000000 301.0219780219 91 100 301.0219780219 False False 292 210 268 90 140 579 240 107 170 628 70 147 345 362 339 315 219 149 84 154 137 321 317 134 746 556 144 219 422 784 535 275 122 250 426 53 260 223 228 102 287 93 553 212 109 79 540 545 103 433 465 77 124 121 84 344 310 535 576 180 63 517 238 386 496 548 668 292 81 263 315 246 212 347 276 465 259 231 640 278 120 101 234 860 338 144 155 127 426 106 1029 6537 1149.0200000000 116 6537 99 76 1145.7200000000 1150.1500000000 4.4300000000 40 8711 1.0000000000 1 1 1149.0200000000 133.1710526315 76 100 133.1710526315 False False 204 92 290 155 104 121 384 143 175 65 121 96 122 103 67 192 134 109 143 124 294 102 181 111 63 181 145 66 117 78 171 59 71 74 225 223 144 196 121 59 175 115 176 130 221 122 107 127 119 101 85 96 123 98 125 86 113 127 106 201 120 106 68 87 113 99 173 209 138 136 81 128 90 204 117 74 6538 1162.3900000000 116 6538 144 89 1161.4900000000 1164.2700000000 2.7800000000 42 8708 1.0000000000 1 1 1162.3900000000 108.6179775280 89 100 108.6179775280 False False 97 90 110 88 88 160 84 100 155 312 131 74 134 165 150 79 89 172 141 91 94 107 103 77 168 93 129 66 154 124 91 115 78 105 110 71 122 101 152 61 117 91 124 90 122 73 68 50 98 100 94 113 95 89 90 82 84 118 97 114 144 139 82 84 89 169 67 75 203 119 128 127 139 113 132 140 109 99 82 148 64 100 67 63 68 112 104 75 86 6539 1174.4300000000 116 6539 15 13 1173.6100000000 1174.9700000000 1.3600000000 48 8709 1.0000000000 1 1 1174.4300000000 67.0769230769 13 33 67.0769230769 False False 56 65 82 76 66 76 58 59 60 75 61 66 72 6540 1178.3000000000 116 6540 36 32 1177.1000000000 1179.4600000000 2.3600000000 49 114 0.7333333333 14 30 1178.2800000000 1532.1326199023 32 100 844.8125000000 False False 1412 145 824 1678 187 1436 544 196 290 975 1220 1243 977 144 1809 1611 1477 1454 1043 122 1463 1184 615 472 85 1226 1668 96 254 679 365 140 6541 1185.8600000000 116 6541 76 63 1184.4900000000 1187.4600000000 2.9700000000 51 8713 1.0000000000 1 1 1185.8600000000 115.6984126984 63 100 115.6984126984 False False 134 161 75 56 72 70 86 94 172 117 57 69 94 154 184 69 90 54 185 139 125 111 177 130 175 87 65 120 152 94 190 201 116 121 109 69 82 173 151 176 236 74 148 62 99 77 66 144 153 81 158 181 104 128 72 88 70 118 122 66 64 88 134 6542 1190.4400000000 116 6542 74 56 1189.4500000000 1194.6400000000 5.1900000000 52 8712 1.0000000000 1 1 1190.4400000000 87.0357142857 56 100 87.0357142857 False False 79 76 88 80 54 100 93 64 88 88 76 55 53 85 99 113 66 77 168 107 153 100 82 117 56 86 94 93 209 95 62 58 69 110 115 95 95 59 86 79 90 76 52 90 177 65 52 77 67 59 82 67 62 60 97 79 6543 1197.6200000000 116 6543 97 94 1197.0000000000 1198.9200000000 1.9200000000 53 140 2.1428571428 2 7 1197.6200000000 699.5855576844 94 100 2273.3829787234 False False 3469 4273 3556 808 490 7108 347 4699 5386 232 1421 551 620 4172 928 3631 2148 507 975 3829 2610 4497 2134 5053 1437 129 108 1619 1514 196 2219 258 5714 1646 2243 2820 3241 2058 5193 3933 2310 3982 872 2270 1831 1886 1483 168 3337 4968 535 222 587 2311 1129 1206 4652 2782 3151 151 850 3247 1081 2519 2011 2692 3572 131 269 631 4279 1113 196 4558 3259 6920 3426 2326 1481 5734 284 4131 198 336 7099 134 2347 738 2410 1284 2396 607 623 3211 6544 1203.7800000000 116 6544 40 27 1203.0500000000 1205.6000000000 2.5500000000 56 8726 1.0000000000 1 1 1203.7800000000 72.6296296296 27 83 72.6296296296 False False 62 54 56 62 71 69 73 71 82 83 66 78 74 99 77 82 95 81 88 97 66 62 76 60 56 63 58 6545 1208.9100000000 116 6545 42 38 1207.7900000000 1210.2700000000 2.4800000000 56 8725 1.0000000000 1 1 1208.9100000000 117.6052631578 38 100 117.6052631578 False False 128 131 147 90 73 136 261 137 164 155 112 66 72 98 67 56 90 75 59 115 148 98 82 79 132 174 153 67 122 176 166 86 138 152 139 61 90 174 6546 1222.9600000000 116 6546 46 40 1220.9500000000 1223.9600000000 3.0100000000 60 8724 1.0000000000 1 1 1222.9600000000 122.9750000000 40 67 122.9750000000 False False 125 81 95 75 66 104 192 94 67 56 54 123 88 150 184 89 155 89 52 181 147 155 144 61 172 173 194 87 216 124 71 156 192 179 122 127 151 118 74 136 6547 1227.4500000000 116 6547 19 13 1226.4500000000 1228.9200000000 2.4700000000 63 8723 1.0000000000 1 1 1227.4500000000 139.5384615384 13 80 139.5384615384 False False 69 636 59 171 177 51 69 106 73 56 70 216 61 aa3e2af0-ab7a-4a1e-a391-199c049d7162 Butyric acid, 4-hydroxy- Acid (Hydroxy) M000428 101 DL- C4H8O3 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) 591-81-1 ChEBI:30830 C00989 9fdfbe4a-c9ed-4cb3-9bbe-e8097648209d Butanoic acid, 4-hydroxy- (2TMS) A126002 101 C10H24O3Si2 55133-95-4 True False False 1 6548 1232.1600000000 116 6548 42 42 1231.7900000000 1233.3300000000 1.5400000000 64 6848 1.0000000000 2 6 1232.1700000000 694.3780283602 42 67 1079.9523809523 False False 791 61 696 729 240 1205 1699 1000 707 1623 968 553 295 1841 376 1773 1133 1772 1331 1846 1574 652 1256 1507 1946 1335 520 2247 1242 405 1498 2229 1515 241 1533 249 1751 1199 494 559 586 181 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 6549 1236.7400000000 116 6549 94 94 1236.3800000000 1237.4000000000 1.0200000000 67 172 1.0000000000 2 26 1236.7100000000 9775.2095306695 94 100 41197.1808510638 False False 40783 49197 30387 32113 29318 57512 55908 54081 59571 46783 45255 53760 30693 55878 35135 55835 65210 36714 57970 50791 45757 37257 47374 43385 55250 40611 31733 46410 28695 27317 44295 33986 31893 35289 29355 40609 46061 27949 49632 29603 52703 52626 33351 38183 35170 55568 32276 41361 36398 34268 30068 27299 36406 48587 40920 54298 51670 29961 39375 26957 36137 44344 44832 48373 26921 49010 37703 25868 34410 49866 61968 39105 36266 36043 29921 33651 38513 42333 30778 33291 42092 38459 44903 61300 57552 37405 51715 36379 29261 30823 29566 50983 38687 31277 6550 1244.5300000000 116 6550 58 52 1243.5300000000 1245.8300000000 2.3000000000 68 8728 1.0000000000 1 1 1244.5300000000 174.9423076923 52 100 174.9423076923 False False 111 274 83 69 348 159 374 70 193 82 69 111 94 130 212 126 222 125 268 139 245 274 220 120 141 97 83 381 244 260 76 74 122 261 164 283 120 377 220 71 176 211 186 116 397 77 302 63 197 74 83 123 6551 1247.9700000000 116 6551 90 67 1246.8300000000 1248.7300000000 1.9000000000 69 8727 1.0000000000 1 1 1247.9700000000 104.2985074626 67 100 104.2985074626 False False 136 90 70 134 155 91 114 139 116 88 163 80 67 124 82 69 108 137 85 132 63 94 109 112 112 146 92 160 189 124 109 101 74 122 55 197 173 136 89 94 67 70 54 147 81 118 76 76 73 63 89 94 85 122 113 62 73 92 119 74 90 104 121 124 72 90 108 6552 1253.6600000000 116 6552 88 88 1253.0800000000 1254.3800000000 1.3000000000 71 187 1.0000000000 1 22 1253.6400000000 12596.7868940049 88 100 60984.0340909091 False False 33875 17324 15270 86508 74100 31886 74379 67052 24396 9522 147007 154413 73028 43805 74352 13905 22561 111274 138202 43871 48075 25017 82007 88243 116141 5245 212453 26995 48511 10800 4711 21994 88774 9910 31158 65471 21205 61544 17045 153447 27317 112272 17936 94635 241533 159891 34358 69023 72725 129050 189504 101677 130203 18610 60035 7118 96561 49049 115791 8420 11357 14439 22090 50978 93113 50835 66767 21804 15266 21646 14431 28415 6401 26168 3393 39211 70661 8053 42293 43734 43874 91939 26492 140281 15653 154845 98696 12576 6553 1256.2800000000 116 6553 8 7 1255.5600000000 1257.5800000000 2.0200000000 71 8721 1.0000000000 1 1 1256.2800000000 69.5714285714 7 50 69.5714285714 False False 78 53 63 55 70 72 96 6554 1259.3800000000 116 6554 94 94 1259.0100000000 1259.7700000000 0.7600000000 72 5983 7.5000000000 1 2 1259.3700000000 153.7676552927 94 100 2522.4255319148 False False 2152 2495 1876 1448 1643 3714 2516 2898 3290 10336 1099 2419 1469 3161 1566 3080 2860 1852 2188 3390 2556 1979 2111 2469 2180 2477 5194 2068 1950 1300 2905 8293 1993 2159 1838 2408 1522 1935 2024 1827 2553 3307 1242 2268 1909 2448 1430 2044 2579 2235 1519 1820 1412 1616 2190 2543 2808 1651 2104 1899 1133 2911 1164 2927 1968 2676 2697 1877 1304 2348 3636 1722 2036 2417 1975 2104 2394 3135 1820 2460 5865 2549 2182 12078 3669 1317 2466 1867 1931 1644 1929 2513 1907 2270 6555 1263.0200000000 116 6555 86 73 1261.9700000000 1263.8500000000 1.8800000000 73 8720 1.0000000000 1 1 1263.0200000000 418.1506849315 73 100 418.1506849315 False False 571 156 193 96 473 195 202 96 842 442 201 493 187 99 131 302 446 1462 351 172 284 1039 308 1357 144 83 97 630 621 127 104 509 248 91 997 288 109 175 268 1268 1245 505 358 144 1502 887 581 92 444 90 248 100 95 81 1069 92 253 136 230 374 270 393 890 268 170 603 298 479 773 951 92 805 150 6556 1267.1400000000 116 6556 12 10 1266.7800000000 1267.5400000000 0.7600000000 75 253 3.0000000000 1 3 1267.1400000000 132.9287318320 10 100 216.4000000000 False False 279 117 193 156 117 96 598 109 179 320 6557 1271.8700000000 116 6557 14 9 1270.9200000000 1272.8300000000 1.9100000000 76 271 2.0000000000 1 1 1271.8700000000 120.4444444444 9 83 120.4444444444 False False 128 97 171 76 189 112 52 188 71 6558 1275.8300000000 116 6558 111 92 1274.7200000000 1277.9100000000 3.1900000000 77 231 3.6666666666 1 3 1274.9100000000 2899.0972489101 92 100 437.5108695652 False False 273 210 115 197 179 455 404 273 231 6005 97 115 136 228 122 384 237 141 258 127 221 131 206 297 206 4282 117 164 92 127 3340 156 119 152 184 226 128 302 175 313 199 116 64 268 448 179 156 268 163 89 87 109 157 122 287 293 73 83 151 155 199 205 243 85 194 277 109 153 394 70 127 264 82 110 88 119 73 201 5191 146 78 5573 211 83 263 195 82 207 73 106 244 214 6559 1281.6200000000 116 6559 10 8 1281.1200000000 1282.1800000000 1.0600000000 79 8722 1.0000000000 1 1 1281.6200000000 70.5000000000 8 60 70.5000000000 False False 100 66 52 69 54 60 90 73 6560 1290.9000000000 116 6560 95 87 1290.3400000000 1292.7500000000 2.4100000000 83 236 1.3333333333 3 3 1290.8800000000 100.0000000000 87 100 388.8620689655 False False 373 214 114 372 196 373 196 424 275 570 567 624 445 320 194 146 270 434 927 507 328 186 432 539 1342 226 929 221 96 133 301 216 855 98 372 699 252 364 229 1540 375 740 165 821 1005 488 193 353 173 402 857 756 905 256 270 86 379 379 377 92 114 148 351 154 163 658 206 199 245 234 156 211 220 135 421 141 333 371 85 244 654 264 557 133 1064 274 125 6561 1296.5400000000 116 6561 49 43 1295.8300000000 1298.5500000000 2.7200000000 85 311 0.3928571428 12 28 1296.2800000000 517.9382222051 43 100 321.5348837209 False False 565 514 99 272 663 103 195 531 231 77 135 512 63 456 230 546 230 357 76 738 331 482 483 291 501 519 215 188 111 455 419 155 1045 193 71 152 91 364 191 259 148 75 494 6562 1302.1800000000 116 6562 97 74 1300.5000000000 1303.2800000000 2.7800000000 89 353 4.0000000000 1 1 1302.1800000000 338.2162162162 74 100 338.2162162162 False False 76 71 149 293 79 98 85 4378 240 305 183 76 78 85 307 170 110 111 122 145 248 2597 253 84 105 2249 263 61 255 112 64 369 151 320 117 280 269 247 98 89 322 301 167 171 62 123 73 149 103 283 75 80 163 105 97 106 75 98 127 78 105 96 2044 129 137 3186 122 99 183 114 242 85 256 80 6563 1309.9300000000 116 6563 88 88 1309.4700000000 1310.3700000000 0.9000000000 90 275 0.8750000000 7 16 1309.9300000000 243.7368609817 88 100 699.0681818181 False False 1059 1055 702 881 359 1099 437 804 1323 885 260 579 222 567 409 1249 1363 554 558 1195 1390 485 608 537 365 694 349 1228 300 686 593 929 541 763 1594 412 697 653 649 414 1093 296 287 479 362 133 485 721 221 638 370 575 443 911 371 886 709 1289 842 940 649 611 1050 306 342 1601 330 981 1058 1103 868 403 535 1226 434 1034 569 917 1341 236 864 340 755 249 256 393 428 1141 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 6564 1320.2800000000 116 6564 88 88 1319.7800000000 1320.6500000000 0.8700000000 95 289 1.0000000000 15 24 1320.3000000000 222.5712631426 88 100 605.3181818181 False False 438 346 385 1038 555 772 765 1224 940 242 1005 1476 573 332 520 837 1023 973 1101 476 845 145 925 936 828 264 1120 666 415 347 145 223 538 519 943 652 243 669 285 799 303 424 138 511 1384 703 215 846 364 813 1340 565 634 391 734 514 892 897 1120 716 367 219 394 710 874 558 643 507 339 366 243 258 419 445 210 411 697 261 497 299 631 686 258 806 178 784 473 703 6565 1332.8200000000 116 6565 6 6 1332.5700000000 1332.9500000000 0.3800000000 102 399 1.0000000000 3 4 1332.8000000000 107.4464123430 6 100 144.5000000000 False False 89 134 242 136 142 124 6566 1335.6200000000 116 6566 5 5 1335.4900000000 1335.7600000000 0.2700000000 103 404 0.8923076923 44 65 1335.6200000000 254.4792031098 5 100 721.8000000000 False False 1097 725 634 410 743 6567 1337.9900000000 116 6567 19 17 1337.1300000000 1338.7200000000 1.5900000000 104 8704 1.0000000000 1 1 1337.9900000000 73.8823529411 17 50 73.8823529411 False False 131 78 61 66 61 84 73 96 67 60 60 60 69 77 55 90 68 6568 1346.1400000000 116 6568 46 39 1345.3200000000 1347.1600000000 1.8400000000 110 6842 0.2857142857 1 7 1346.2000000000 183.5779798212 39 100 124.1282051282 False False 97 266 66 158 202 230 87 181 75 92 72 83 67 173 139 160 72 62 87 140 67 80 96 319 131 121 76 184 398 118 103 75 90 77 96 61 58 105 77 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 6569 1351.0300000000 116 6569 85 84 1350.5500000000 1351.4000000000 0.8500000000 111 5319 0.7500000000 4 12 1351.0200000000 308.4760517100 84 100 925.6428571428 False False 521 280 233 1566 691 118 1559 457 443 4595 1831 3040 162 1202 78 95 1414 1175 171 216 721 734 480 1228 331 2335 414 636 378 455 966 117 645 1509 658 686 632 1798 84 1790 499 1468 2888 5881 310 270 1068 2237 2395 1215 1520 257 1990 216 1477 188 3094 381 104 969 687 161 777 62 378 413 377 139 127 115 165 132 735 958 122 961 363 1156 581 2357 334 845 565 373 6570 1355.4200000000 116 6570 5 5 1354.9100000000 1355.9900000000 1.0800000000 114 439 0.7857142857 2 14 1355.4300000000 238.4682322032 5 100 664.0000000000 False False 1040 571 473 279 957 6571 1364.8600000000 116 6571 35 32 1364.2700000000 1365.5900000000 1.3200000000 117 8701 1.0000000000 1 1 1364.8600000000 90.2500000000 32 100 90.2500000000 False False 96 66 74 95 106 78 116 135 94 59 74 87 92 58 123 94 55 115 88 51 83 113 118 102 104 85 86 81 87 68 68 137 6572 1369.2200000000 116 6572 104 83 1368.5600000000 1371.0800000000 2.5200000000 118 8702 1.0000000000 1 1 1369.2200000000 163.9518072289 83 100 163.9518072289 False False 113 95 121 174 152 247 330 205 169 99 308 179 177 154 84 84 138 162 244 174 162 93 171 170 219 74 70 276 121 120 101 186 72 103 206 82 141 349 154 244 69 201 273 189 71 132 200 131 278 167 424 96 77 63 135 159 204 102 91 108 191 328 224 84 182 72 87 110 109 122 148 85 169 658 115 177 103 186 123 182 324 80 56 6573 1375.4500000000 116 6573 89 88 1374.8600000000 1376.2400000000 1.3800000000 119 6837 0.6000000000 2 5 1375.4900000000 146.4064121099 88 100 456.7159090909 False False 377 619 251 848 269 587 295 492 699 144 314 581 344 179 476 661 562 731 1012 457 863 120 809 569 639 176 391 688 101 301 100 511 774 485 631 459 212 653 305 679 508 466 106 878 623 456 175 564 184 528 426 476 801 540 243 475 577 580 633 391 445 256 489 174 410 611 271 575 714 288 423 297 321 1117 138 436 332 170 441 255 398 267 302 431 129 439 417 651 6574 1391.2500000000 116 6574 85 84 1390.2700000000 1391.8200000000 1.5500000000 125 477 0.8400000000 1 25 1391.2200000000 2552.7351732834 84 100 4679.1666666666 False False 4215 7529 3087 4521 2073 4476 230 5017 6359 5010 3964 1929 9156 2032 459 10862 5106 3483 6837 13815 5396 6891 4243 4062 4190 10524 158 2617 5150 4200 335 14283 3327 4325 6841 7561 5389 11087 2180 4497 3384 6853 3337 6883 4074 1153 2529 4681 4220 3876 10003 3035 416 3665 13390 3012 364 2984 3443 9785 252 2001 7337 2670 3247 7204 5509 4017 7335 378 6480 6181 181 67 7725 186 11740 3403 4416 4130 3521 3481 2230 856 6575 1395.8300000000 116 6575 7 6 1395.4700000000 1396.0900000000 0.6200000000 127 8703 1.0000000000 1 1 1395.8300000000 363.5000000000 6 100 363.5000000000 False False 703 83 308 105 693 289 6576 1401.0400000000 116 6576 12 11 1400.6500000000 1401.7600000000 1.1100000000 128 8706 1.0000000000 1 1 1401.0400000000 78.1818181818 11 100 78.1818181818 False False 66 74 78 51 54 109 103 102 70 103 50 6577 1406.4600000000 116 6577 84 83 1406.1300000000 1406.9600000000 0.8300000000 130 448 0.6363636363 2 11 1406.4400000000 832.8295194330 83 100 979.8313253012 False False 685 1144 826 1817 969 1458 210 1043 1366 403 4865 743 546 805 226 1524 3666 1183 739 1792 325 538 821 1988 1261 1393 71 850 253 2296 102 1164 1361 608 559 656 3595 1427 1803 306 2050 638 432 348 839 964 1788 1175 1445 1631 776 692 171 1452 1247 2198 212 736 260 1239 124 1018 848 889 1045 1040 466 300 402 82 487 535 173 485 185 789 1146 551 410 207 1089 1212 163 6578 1411.9200000000 116 6578 83 83 1411.4900000000 1412.4600000000 0.9700000000 132 521 0.9130434782 1 23 1411.8800000000 2698.9299611019 83 100 4866.7951807228 False False 4691 8982 3515 4681 2263 4049 336 5422 6009 6918 3274 3256 8777 3081 412 8770 4333 3536 5344 11986 6675 6787 3605 5237 5896 9897 202 2597 5334 4723 394 13839 4720 4435 6890 8315 7388 9243 3112 4769 4284 8014 5168 5831 4227 1668 2413 6090 4682 5008 10009 2755 475 4023 10615 5288 448 2942 3223 8246 359 2571 6452 3015 3676 7597 6053 3971 5608 352 6254 6105 95 6769 229 9719 4490 4204 5370 3782 4573 2853 745 6579 1418.6400000000 116 6579 56 54 1417.2700000000 1419.2100000000 1.9400000000 135 8538 1.0000000000 2 2 1418.2800000000 274.6448352867 54 100 143.6481481481 False False 69 81 97 169 644 118 252 108 72 100 89 164 132 98 66 198 380 75 128 94 303 57 88 132 102 202 65 123 169 107 65 109 175 64 165 93 106 76 66 152 175 82 126 172 268 168 527 133 83 121 76 140 77 56 6580 1421.9600000000 116 6580 88 88 1421.5100000000 1423.5600000000 2.0500000000 136 515 0.8333333333 4 18 1421.9600000000 1403.3574208341 88 100 3859.8977272727 False False 4532 4711 3029 2784 1726 7288 527 6562 7248 1671 2236 1358 1840 2998 2857 3189 3784 987 2894 7423 6991 1591 6183 5087 5935 1116 3770 5582 369 1969 923 3995 8524 1818 7088 6648 4332 6271 5991 9609 5801 3757 2328 6571 4119 3244 2569 3912 1717 2468 5819 3321 1893 7514 5004 2737 2622 7645 2725 2447 2132 3923 7556 571 2626 6270 2320 5462 4483 6981 3311 3498 1904 4851 691 6818 287 1696 8624 406 5609 2414 4051 2136 1946 2156 2501 2799 6581 1429.8800000000 116 6581 90 59 1428.3400000000 1430.8800000000 2.5400000000 138 8707 1.0000000000 1 1 1429.8800000000 101.3220338983 59 100 101.3220338983 False False 82 111 64 87 54 93 71 107 112 129 137 73 164 148 103 88 111 72 113 112 92 58 113 82 87 112 139 93 92 94 74 78 97 63 97 68 94 80 101 83 114 112 69 61 164 98 136 167 95 73 290 68 144 76 108 131 63 68 113 6582 1445.5700000000 116 6582 5 5 1445.3700000000 1446.0100000000 0.6400000000 144 501 7.5000000000 1 4 1445.5500000000 200.4035745617 5 100 722.8000000000 False False 391 196 177 2465 385 6583 1455.5400000000 116 6583 94 94 1455.1300000000 1456.1600000000 1.0300000000 149 6243 0.8181818181 1 11 1455.5800000000 178.1173894434 94 100 337.9255319148 False False 312 154 292 433 336 350 418 385 349 619 406 589 376 249 336 202 292 454 478 279 255 262 325 394 478 320 449 541 263 320 277 336 239 386 375 211 463 219 379 182 550 331 381 270 416 639 449 305 254 302 330 272 417 466 452 517 281 342 213 300 436 220 440 222 245 215 185 285 390 376 328 389 324 312 187 228 266 210 154 211 477 230 407 528 287 337 166 343 216 397 255 439 406 184 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 6584 1462.6800000000 116 6584 88 88 1462.2000000000 1464.1100000000 1.9100000000 150 549 0.8225806451 15 62 1462.7000000000 27204.5693655546 88 100 6594.0340909090 False False 988 3073 42269 13237 12928 51624 362 3004 49180 562 3197 8351 312 1751 20594 423 8561 11112 546 1225 6455 1083 2452 3580 21681 395 3694 5217 209 11918 383 1423 12221 258 8356 9155 724 1352 3425 19701 3550 9265 758 11216 4277 2722 928 2048 10958 7400 4789 462 446 4420 1144 268 8909 6839 10357 913 19356 696 3738 287 15522 1624 15529 32710 3964 2382 1143 1145 183 2310 411 1201 378 613 1745 277 3543 497 901 2291 835 561 27446 337 6585 1466.3300000000 116 6585 5 5 1465.9000000000 1466.4200000000 0.5200000000 151 536 0.2105263157 12 19 1466.1900000000 106.9476514893 5 67 119.0000000000 False False 113 67 52 305 58 6586 1477.3400000000 116 6586 88 88 1476.7000000000 1478.3400000000 1.6400000000 156 736 0.8803418803 21 117 1477.3100000000 3680.7140496623 88 100 9374.5113636363 False False 21928 12136 11337 5549 2233 23958 523 11813 17645 3779 7418 2589 1758 29591 2251 10934 10252 2765 5980 27588 11938 20695 7762 7367 3843 2429 7913 11481 584 9401 2388 12561 6342 5658 15290 7546 18937 11511 8532 4610 10813 2858 12538 5188 8609 4103 21521 9042 1442 2856 13417 6559 5152 11025 6420 6094 3556 11344 4222 7758 7973 9898 11014 564 2306 31226 3471 16823 9515 15594 14672 17242 4211 17349 2612 21728 658 4117 25321 333 12810 4814 18116 6574 10067 3236 2418 6963 6587 1482.6900000000 116 6587 14 14 1482.4900000000 1483.0600000000 0.5700000000 158 800 7.6666666666 3 3 1482.7900000000 162.7623985296 14 100 870.7857142857 False False 59 69 2581 51 84 70 2117 1528 58 89 88 66 2043 3288 6588 1490.7200000000 116 6588 79 72 1490.2800000000 1491.9000000000 1.6200000000 160 6829 2.0000000000 1 1 1490.7200000000 175.3611111111 72 100 175.3611111111 False False 83 227 161 200 140 167 230 209 207 94 224 103 100 114 162 138 162 106 189 177 154 453 193 121 151 80 66 435 112 141 419 140 187 620 253 306 350 117 126 164 142 164 133 108 256 126 126 144 150 178 132 89 239 178 280 170 137 219 204 79 88 115 79 216 95 169 146 120 96 147 200 120 6589 1495.1400000000 116 6589 19 14 1494.2900000000 1495.8500000000 1.5600000000 161 8705 1.0000000000 1 1 1495.1400000000 67.8571428571 14 80 67.8571428571 False False 70 76 65 60 97 60 91 68 52 59 65 74 60 53 6590 1501.9400000000 116 6590 70 52 1500.2000000000 1503.2600000000 3.0600000000 162 6495 0.8421052631 6 19 1502.4600000000 2229.3944268804 52 100 2076.2500000000 False False 70 155 112 96 71 7092 91 6955 73 4937 96 62 80 133 113 8440 76 7815 105 1139 78 2985 172 4492 3984 3571 6226 4227 85 91 127 7428 882 14841 91 60 73 96 135 51 60 92 75 56 132 111 3504 82 8881 7425 66 75 6591 1509.4600000000 116 6591 26 25 1508.7800000000 1509.8700000000 1.0900000000 165 632 1.1428571428 1 7 1509.4100000000 226.3280234658 25 100 212.6400000000 False False 177 286 96 270 66 71 501 182 80 311 84 314 321 364 166 244 287 76 343 73 58 130 244 324 248 6592 1522.5300000000 116 6592 165 86 1513.7300000000 1525.0100000000 11.2800000000 170 714 11.0000000000 1 1 1522.5300000000 650.5348837209 86 100 650.5348837209 False False 292 295 421 72 337 479 276 84 195 12827 510 71 273 435 107 365 129 102 360 182 122 504 257 543 194 6640 737 151 136 262 4764 330 176 252 160 167 134 437 102 242 227 129 83 164 505 98 227 343 136 66 343 351 273 97 161 58 103 82 331 125 162 70 77 588 561 228 259 98 325 97 67 267 3858 139 84 9104 133 102 88 163 227 174 69 208 442 332 6593 1528.5800000000 116 6593 88 88 1528.2600000000 1529.4600000000 1.2000000000 171 854 0.9411764705 11 34 1528.5800000000 978.6961308715 88 100 1921.4545454545 False False 2081 2145 906 2089 788 2380 691 2643 2284 106 2751 2132 1392 2246 1042 1261 2461 1432 2602 3459 3930 1036 1828 2391 3265 68 4204 2158 320 644 152 1237 3339 740 2942 2676 1569 1881 2134 5920 3212 1682 1146 2966 5254 2648 1425 1535 825 2043 5166 2336 2546 2575 1438 1144 2092 4394 2345 973 563 959 2976 499 1331 3968 1235 1581 1942 1736 954 1751 647 1327 71 2319 366 211 3148 334 3042 1739 1562 2140 912 2412 1217 1076 6594 1533.6600000000 116 6594 29 26 1533.0900000000 1535.0400000000 1.9500000000 172 8746 1.0000000000 1 1 1533.6600000000 94.3461538461 26 60 94.3461538461 False False 122 64 134 267 94 56 168 107 55 78 71 61 61 59 63 77 87 115 111 74 80 91 108 65 111 74 6595 1539.2800000000 116 6595 6 6 1538.5100000000 1539.5700000000 1.0600000000 174 8747 1.0000000000 1 1 1539.2800000000 63.8333333333 6 40 63.8333333333 False False 51 61 66 57 77 71 6596 1542.0600000000 116 6596 7 7 1541.6500000000 1542.6100000000 0.9600000000 177 6753 2.0000000000 2 2 1542.0600000000 116.4071655422 7 100 167.4285714285 False False 313 96 144 138 77 118 286 6597 1545.2500000000 116 6597 81 74 1544.5600000000 1545.7300000000 1.1700000000 179 8745 1.0000000000 1 1 1545.2500000000 149.5540540540 74 100 149.5540540540 False False 209 250 72 128 139 144 184 449 63 77 55 63 77 160 123 118 120 253 181 104 115 101 364 81 167 79 210 175 173 126 97 109 107 125 79 194 159 83 124 85 131 76 65 109 141 60 111 102 148 132 123 122 105 173 68 370 228 206 181 163 111 419 307 235 53 514 248 70 80 122 69 105 62 136 6598 1549.7400000000 116 6598 7 7 1549.5200000000 1549.8200000000 0.3000000000 181 7340 0.7272727272 6 11 1549.6900000000 298.8734184234 7 100 542.2857142857 False False 1053 646 718 84 365 872 58 6599 1554.1800000000 116 6599 90 87 1553.6700000000 1554.6800000000 1.0100000000 184 830 7.0000000000 1 1 1554.1800000000 348.5172413793 87 100 348.5172413793 False False 250 248 143 542 209 146 83 303 276 1056 432 591 226 367 130 78 346 680 468 371 362 258 430 262 333 713 391 345 198 274 533 155 574 393 309 350 239 148 525 383 323 295 805 251 215 394 398 198 354 747 391 395 473 354 139 361 197 456 105 331 322 421 131 226 312 223 249 437 285 298 567 98 362 554 251 191 963 350 138 103 530 318 587 212 535 142 214 6600 1561.0700000000 116 6600 32 28 1560.1300000000 1562.8500000000 2.7200000000 187 8743 1.0000000000 1 1 1561.0700000000 74.0357142857 28 83 74.0357142857 False False 76 81 84 57 52 63 87 105 78 58 64 63 99 55 61 68 56 60 93 73 67 70 145 63 58 78 60 99 6601 1564.9700000000 116 6601 13 10 1564.0100000000 1565.4700000000 1.4600000000 188 8744 1.0000000000 1 1 1564.9700000000 67.5000000000 10 50 67.5000000000 False False 66 73 58 53 91 60 80 57 59 78 6602 1568.0400000000 116 6602 15 15 1567.6300000000 1568.2800000000 0.6500000000 189 8742 1.0000000000 1 1 1568.0400000000 106.5333333333 15 100 106.5333333333 False False 56 67 224 92 51 57 129 146 109 99 143 79 76 76 194 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 6603 1571.5100000000 116 6603 88 88 1570.6500000000 1571.8100000000 1.1600000000 191 1052 0.9019607843 3 51 1571.5100000000 2919.8738171873 88 100 10732.0909090909 False False 6653 8168 17207 8373 17887 21887 2857 19453 34488 2102 12917 9499 19078 5718 15517 874 3451 8718 39720 15984 7968 5094 19039 18301 13434 1078 19006 5576 1049 10221 1162 4915 14259 1971 4847 14837 6761 7318 5118 19220 6640 12508 3328 10986 19294 13128 3566 13711 20470 7207 19800 33626 25479 6348 7347 1102 6865 7717 10091 1700 9704 2510 5498 2547 19245 20602 12154 20855 5649 5391 5181 3779 462 8697 868 15520 1877 1979 9018 1210 6218 26954 9764 9149 2994 30781 22124 1056 6604 1579.6800000000 116 6604 19 15 1578.9100000000 1581.4100000000 2.5000000000 194 8741 1.0000000000 1 2 1579.5400000000 131.0889586858 15 100 90.9333333333 False False 140 151 61 92 91 70 70 69 109 56 90 77 124 79 85 6605 1583.5600000000 116 6605 34 30 1582.7100000000 1584.2700000000 1.5600000000 197 1039 8.0000000000 2 2 1583.5500000000 100.0000000000 30 100 245.2000000000 False False 267 284 298 85 149 393 67 125 366 305 159 154 61 448 221 340 514 274 495 328 250 432 247 298 58 71 161 198 210 98 6606 1594.0000000000 116 6606 24 16 1592.9100000000 1594.6700000000 1.7600000000 204 8739 1.0000000000 1 1 1594.0000000000 102.9375000000 16 100 102.9375000000 False False 117 153 63 129 64 66 70 85 81 137 131 83 180 87 120 81 6607 1595.7000000000 116 6607 6 5 1595.5100000000 1596.3100000000 0.8000000000 204 8740 1.0000000000 1 1 1595.7000000000 84.0000000000 5 40 84.0000000000 False False 132 56 69 103 60 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 6608 1601.8800000000 116 6608 87 87 1600.9400000000 1605.0300000000 4.0900000000 206 932 0.6923076923 2 13 1601.7900000000 11223.4476199450 87 100 7417.6551724137 False False 3862 2449 790 1936 781 3047 1937 5900 687 1017 26459 1068 25537 8665 1775 612 1335 482 32632 3724 2946 3760 4215 12143 27461 792 37457 1338 589 454 2455 10982 278 3067 13943 1978 6443 2465 45759 2931 7667 2581 15474 45038 25212 4110 2655 1091 2148 39197 21357 40938 3042 4212 1839 1834 3715 2159 349 209 975 2855 3192 1068 11832 1858 724 2388 2418 1554 3335 389 1547 429 4408 247 724 7053 2250 2703 13088 2111 19511 1919 22531 1940 1309 6609 1608.6500000000 116 6609 15 14 1607.7000000000 1609.3500000000 1.6500000000 208 7211 1.0000000000 1 2 1608.5000000000 325.5953812271 14 100 288.2142857142 False False 809 62 1112 72 509 64 72 68 63 68 273 737 51 75 6610 1613.4400000000 116 6610 67 63 1611.8300000000 1615.4400000000 3.6100000000 210 1003 1.3333333333 2 3 1613.2200000000 531.8683076720 63 100 476.8730158730 False False 774 158 178 142 58 158 66 859 975 232 312 128 1516 1111 180 382 955 63 892 161 118 539 110 348 964 513 283 98 820 924 85 970 936 1067 188 111 126 1229 1238 1269 188 189 96 121 328 86 173 1316 187 90 60 132 76 1081 93 59 149 1120 618 988 1388 140 129 6611 1619.3900000000 116 6611 39 33 1618.6700000000 1620.8300000000 2.1600000000 215 8754 1.0000000000 1 1 1619.3900000000 197.5151515151 33 100 197.5151515151 False False 82 69 238 88 318 162 50 310 121 235 96 440 97 152 195 70 491 138 211 466 244 61 429 238 306 74 83 168 146 93 183 172 292 6612 1622.5700000000 116 6612 5 5 1622.4700000000 1622.6600000000 0.1900000000 217 8753 1.0000000000 1 1 1622.5700000000 67.0000000000 5 50 67.0000000000 False False 69 92 53 62 59 6613 1629.0700000000 116 6613 55 55 1628.4100000000 1630.4000000000 1.9900000000 220 1259 0.8400000000 30 125 1629.1000000000 5090.6466135592 55 100 4860.4545454545 False False 7739 151 1606 1489 122 116 10820 12117 6128 1418 15416 13617 4626 271 1157 175 14903 677 133 119 358 1281 6010 499 2780 17494 8614 3783 654 17165 11785 11409 256 1449 1328 148 1169 16943 153 1010 269 4132 805 958 13650 768 250 403 757 11179 7007 6444 2994 18499 2122 6614 1635.7400000000 116 6614 56 55 1634.2100000000 1636.3200000000 2.1100000000 222 8752 1.0000000000 1 1 1635.7400000000 347.1454545454 55 100 347.1454545454 False False 258 157 144 2731 545 346 201 67 85 84 170 413 161 195 203 342 1723 476 56 1608 209 73 217 126 507 287 54 159 677 440 98 70 268 513 355 213 60 82 200 146 223 76 102 92 113 68 105 88 2384 64 111 217 275 352 104 6615 1642.0400000000 116 6615 28 28 1641.0500000000 1642.8300000000 1.7800000000 227 7214 0.6000000000 3 5 1641.3600000000 176.2352724927 28 100 153.1071428571 False False 59 103 814 131 81 55 592 85 348 67 87 57 92 64 65 91 55 132 83 60 54 54 216 98 501 96 63 84 6616 1645.4600000000 116 6616 72 70 1645.0300000000 1645.8900000000 0.8600000000 228 1345 0.9473684210 8 19 1645.4300000000 157.5590030456 70 100 457.3142857142 False False 318 305 1240 161 968 508 499 1477 253 102 256 647 753 202 232 263 231 153 932 259 457 298 294 124 477 448 848 224 197 221 533 131 638 197 1323 454 477 141 110 2164 570 616 455 440 191 1991 186 2385 125 189 95 200 112 77 409 192 114 246 114 211 243 616 97 186 701 293 351 216 717 159 6617 1654.6000000000 116 6617 28 24 1653.8500000000 1655.1600000000 1.3100000000 232 8751 1.0000000000 1 1 1654.6000000000 76.0833333333 24 83 76.0833333333 False False 63 57 73 71 61 78 80 83 132 70 100 95 61 95 56 70 83 68 53 99 71 66 66 75 6618 1663.6800000000 116 6618 5 5 1663.4900000000 1663.9000000000 0.4100000000 236 1145 0.7777777777 18 63 1663.6800000000 2020.3147180970 5 100 3238.0000000000 False False 4035 2666 2010 3107 4372 6619 1666.8700000000 116 6619 84 84 1666.3700000000 1669.6500000000 3.2800000000 236 1137 0.5625000000 1 48 1666.8900000000 149301.3772704850 84 100 52147.3095238095 False False 19046 13270 2971 4700 4097 4088 6927 18524 290 239482 369 301141 22223 16775 310 838 175 132131 6274 6236 25079 33361 40101 239921 77 307194 7527 3033 7251 67272 357 20307 152509 8515 32820 18793 178473 2648 141231 10512 128671 358480 324692 18564 14540 7250 3623 314738 101144 301855 17140 31814 4129 3197 6847 9246 227 252 1180 7357 22004 2643 21361 9048 1246 14067 8634 3350 5397 485 5693 31475 77 116 13377 12294 13810 87073 10190 216346 11754 125729 10291 2120 6620 1683.1100000000 116 6620 30 26 1682.3900000000 1683.6900000000 1.3000000000 242 8750 1.0000000000 1 1 1683.1100000000 77.8076923076 26 83 77.8076923076 False False 65 66 83 75 65 64 71 169 90 71 59 74 58 56 91 57 95 59 57 90 67 123 73 92 63 90 6621 1692.1500000000 116 6621 42 37 1691.5400000000 1693.0500000000 1.5100000000 244 8749 1.0000000000 1 1 1692.1500000000 154.4864864864 37 100 154.4864864864 False False 69 99 123 115 62 148 244 104 123 369 58 101 137 169 294 143 125 266 193 104 71 84 114 63 250 355 130 106 67 212 195 52 81 62 291 456 81 6622 1700.5900000000 116 6622 96 91 1699.8500000000 1701.7200000000 1.8700000000 248 1573 2.0000000000 1 1 1700.5900000000 295.6483516483 91 100 295.6483516483 False False 131 150 140 197 154 74 404 117 88 2106 355 176 303 109 132 184 53 209 335 106 139 121 172 214 328 1788 356 183 359 104 1276 138 325 132 124 249 145 140 147 348 161 269 78 415 306 343 136 212 142 82 157 395 321 354 205 180 214 84 157 166 133 139 227 84 134 86 617 98 121 152 145 227 141 85 245 204 141 1516 184 604 2412 153 495 63 268 168 399 99 304 154 418 6623 1706.7400000000 116 6623 46 44 1706.2400000000 1707.0800000000 0.8400000000 250 8748 1.0000000000 1 1 1706.7400000000 216.6363636363 44 100 216.6363636363 False False 98 193 87 111 183 375 186 89 190 646 64 60 114 196 252 68 379 106 265 101 169 93 322 72 254 344 102 101 240 367 621 341 125 87 265 105 328 58 100 136 498 767 194 80 6624 1709.8800000000 116 6624 94 93 1709.5300000000 1710.4300000000 0.9000000000 251 1487 8.0000000000 1 1 1709.8800000000 845.6129032258 93 100 845.6129032258 False False 732 1110 925 574 690 1235 1053 1344 1452 290 975 1398 1061 806 635 376 611 1089 1520 1606 1096 487 1167 1120 1201 221 173 1458 711 906 457 116 791 1051 680 856 1156 711 722 836 1661 738 887 340 810 1280 1099 128 495 1097 653 131 1051 1528 1103 875 1001 819 559 847 1058 1028 567 604 335 699 107 1042 951 1916 402 73 1126 898 733 680 482 235 1031 234 1443 1119 239 1252 754 947 1037 931 854 367 1483 844 671 6625 1713.5300000000 116 6625 5 5 1713.4000000000 1713.8800000000 0.4800000000 252 1513 21.0000000000 1 1 1713.5300000000 441.2000000000 5 100 441.2000000000 False False 557 375 272 422 580 6626 1718.1200000000 116 6626 47 47 1717.6100000000 1718.6200000000 1.0100000000 254 7226 1.0000000000 1 4 1718.1000000000 661.2178783230 47 100 198.8510638297 False False 166 155 96 128 77 239 316 171 253 572 86 104 175 269 253 346 92 56 195 122 184 381 227 144 218 157 199 130 346 455 195 109 156 164 347 66 300 60 59 59 104 68 80 384 69 664 150 6627 1723.2100000000 116 6627 80 61 1722.1800000000 1724.2300000000 2.0500000000 256 1397 0.4000000000 20 75 1722.5800000000 2594.0983757693 61 100 649.7540983606 False False 97 68 75 190 110 65 11258 208 132 150 92 242 69 64 66 70 271 5173 135 61 89 4120 192 124 141 65 104 62 278 124 152 452 79 69 91 192 300 417 55 95 72 115 109 57 134 84 159 72 88 99 66 69 3222 131 8354 127 68 209 324 146 133 6628 1727.0200000000 116 6628 16 13 1726.2100000000 1727.8000000000 1.5900000000 257 6398 1.0000000000 2 2 1726.8900000000 100.0000000000 13 100 81.6923076923 False False 65 122 99 56 62 60 75 84 64 69 63 94 149 6629 1733.1600000000 116 6629 38 33 1732.6800000000 1733.8600000000 1.1800000000 259 1805 0.7317073170 14 41 1733.3600000000 1772.5826943363 33 100 722.6969696969 False False 111 5415 78 158 144 80 3334 153 3849 80 62 65 94 97 54 110 87 81 107 69 118 118 93 66 77 187 2942 115 5555 74 77 101 98 6630 1738.4600000000 116 6630 58 51 1737.9500000000 1739.1400000000 1.1900000000 260 8735 1.0000000000 1 1 1738.4600000000 155.4509803921 51 100 155.4509803921 False False 102 90 102 212 77 119 186 266 157 439 176 100 316 169 174 185 76 113 74 103 82 118 215 162 125 154 126 150 112 101 197 334 292 127 79 68 179 69 64 143 181 99 57 86 133 124 72 319 93 540 91 6631 1743.0400000000 116 6631 5 5 1742.8600000000 1743.1200000000 0.2600000000 262 1717 0.8333333333 17 24 1743.0400000000 180.7371419075 5 100 344.0000000000 False False 628 311 233 155 393 6632 1747.7100000000 116 6632 90 87 1747.2400000000 1749.0000000000 1.7600000000 265 8732 1.0000000000 1 1 1747.7100000000 313.9770114942 87 100 313.9770114942 False False 264 217 67 151 292 190 409 391 193 626 153 326 537 134 364 329 184 260 655 267 257 86 293 324 671 517 619 171 219 109 377 95 474 260 229 330 160 273 241 677 264 496 85 777 332 215 263 197 438 225 690 653 752 236 294 231 201 183 477 202 75 343 248 522 289 171 51 209 233 121 105 79 166 138 322 161 360 808 168 251 116 581 177 183 949 370 518 6633 1750.0900000000 116 6633 5 5 1749.9900000000 1750.4800000000 0.4900000000 265 1741 2.0000000000 1 1 1750.0900000000 770.4000000000 5 100 770.4000000000 False False 950 826 597 591 888 6634 1754.7800000000 116 6634 37 35 1754.1200000000 1755.3800000000 1.2600000000 269 8733 1.0000000000 1 1 1754.7800000000 89.9142857142 35 100 89.9142857142 False False 111 88 165 76 64 160 81 109 60 76 77 79 80 61 60 59 124 72 79 83 123 136 82 80 71 62 98 53 190 70 126 64 54 57 117 6635 1758.4300000000 116 6635 77 65 1756.2500000000 1759.5100000000 3.2600000000 270 8734 1.0000000000 1 1 1758.4300000000 170.1692307692 65 100 170.1692307692 False False 54 97 221 159 85 147 64 87 134 273 304 88 142 99 325 604 147 91 218 188 248 70 349 111 263 85 90 175 91 337 243 78 266 123 174 115 206 397 399 68 92 209 69 355 91 88 81 61 278 98 67 84 127 98 71 95 92 85 73 101 381 81 83 623 163 6636 1767.1700000000 116 6636 26 23 1765.6300000000 1767.7000000000 2.0700000000 272 8729 1.0000000000 1 1 1767.1700000000 164.9130434782 23 100 164.9130434782 False False 92 243 135 72 61 113 190 318 55 95 157 87 175 123 645 481 167 150 59 57 92 154 72 6637 1770.0000000000 116 6637 45 42 1769.3500000000 1770.8300000000 1.4800000000 273 8730 1.0000000000 1 1 1770.0000000000 173.8809523809 42 100 173.8809523809 False False 81 143 356 104 128 208 127 112 70 143 538 74 72 72 107 187 167 62 167 127 60 131 271 57 69 105 232 146 482 92 63 146 64 377 78 332 62 96 465 723 142 65 6638 1777.0700000000 116 6638 82 74 1776.2400000000 1777.5600000000 1.3200000000 276 1627 1.6000000000 5 5 1776.8800000000 253.4430637274 74 100 275.0945945945 False False 141 144 83 81 61 239 148 72 3135 204 246 166 197 82 67 255 103 87 119 85 301 1529 183 71 110 64 1302 261 114 108 167 75 133 109 282 146 171 393 95 96 158 103 207 305 283 106 120 78 96 139 125 71 128 174 197 122 75 85 146 65 74 62 1955 68 202 2424 77 142 63 228 70 398 191 195 6639 1785.5200000000 116 6639 40 35 1784.9800000000 1786.2800000000 1.3000000000 278 8731 1.0000000000 1 1 1785.5200000000 91.9142857142 35 100 91.9142857142 False False 77 93 69 178 84 222 84 63 111 80 60 90 58 180 108 75 136 65 81 65 86 80 91 68 74 53 56 53 117 93 98 71 125 60 113 6640 1790.9200000000 116 6640 107 84 1789.7700000000 1793.3900000000 3.6200000000 280 2178 2.0000000000 4 23 1791.2200000000 6154.1254721293 84 100 4433.8809523809 False False 71 181 330 217 564 85 108 543 95748 188 149 59 149 333 154 159 88 71 99 231 67 54 96 146 59907 145 230 74 303 56535 77 180 264 103 91 191 238 279 226 142 85 265 220 184 108 85 297 83 138 69 78 166 124 188 68 191 97 114 426 86 238 84 349 93 259 636 203 195 102 110 97 132 54676 76 91789 178 69 178 64 259 103 91 357 161 6641 1800.2200000000 116 6641 7 7 1799.9000000000 1800.3300000000 0.4300000000 283 2154 0.6521739130 4 23 1800.2200000000 817.1135312475 7 67 752.8571428571 False False 1056 558 212 1741 825 219 659 6642 1804.6400000000 116 6642 88 88 1803.1200000000 1806.0800000000 2.9600000000 284 2051 0.8278688524 21 122 1804.6200000000 3463.1299023368 88 100 11167.7045454545 False False 20458 21442 8612 25056 4154 17142 2178 7121 13651 3190 3657 17233 2114 11361 3164 13230 25859 20705 3237 27391 22746 10860 9628 4397 7684 2387 3073 18150 2900 9279 2297 17859 9531 10622 24948 10119 15320 6168 18074 8295 22482 4364 6804 9615 5769 2741 10881 7440 3369 18997 6810 2684 3346 23617 6193 10991 21167 23000 19396 10259 4861 8565 20389 1896 4017 27908 3494 16583 21757 15725 12465 9047 6482 18526 1700 22260 3586 4233 25111 1268 20380 2782 17261 3097 6870 2071 3116 12091 6643 1813.6200000000 116 6643 88 88 1812.2000000000 1814.2600000000 2.0600000000 287 1871 21.0000000000 1 2 1813.8600000000 574.0677311032 88 100 23687.2386363636 False False 19367 14058 13343 39483 43517 23728 42473 25575 25753 944 26504 37671 29330 21730 41487 2257 32126 38503 23892 33181 38607 16776 28922 25963 25424 958 24181 29332 39983 9855 530 17356 29328 1339 41079 37391 12146 29178 13546 23978 16865 29255 9750 29014 23626 25093 18972 29698 41743 43740 23685 24056 23780 17936 38357 1507 44858 37947 35344 1829 6285 7972 17004 46511 37861 31563 41585 16156 14065 20790 13421 14988 797 17000 263 20196 45576 919 22067 39422 32397 27594 20231 29086 10858 23549 27001 1471 6644 1815.7400000000 116 6644 11 11 1815.2500000000 1816.2500000000 1.0000000000 287 1869 7.0000000000 2 2 1816.1200000000 100.0000000000 11 83 35944.0909090909 False False 30683 40774 39461 37394 29060 37589 40146 31754 41321 30628 36575 6645 1817.5500000000 116 6645 12 12 1817.0200000000 1817.8500000000 0.8300000000 287 1856 0.3823529411 15 68 1817.5300000000 4384.3208705127 12 67 19615.8333333333 False False 15487 25054 14819 5389 22501 21298 25670 17920 22780 21490 22607 20375 6646 1825.3400000000 116 6646 10 10 1824.4900000000 1826.1700000000 1.6800000000 291 6412 1.0000000000 1 2 1825.5100000000 100.0000000000 10 50 98.4000000000 False False 95 72 112 71 59 188 79 69 94 145 6647 1827.4200000000 116 6647 11 9 1827.1100000000 1827.9900000000 0.8800000000 291 8738 1.0000000000 1 1 1827.4200000000 118.4444444444 9 50 118.4444444444 False False 65 91 373 77 65 78 70 177 70 6648 1831.9500000000 116 6648 26 21 1829.8800000000 1833.0100000000 3.1300000000 293 8736 1.0000000000 1 1 1831.9500000000 159.5238095238 21 80 159.5238095238 False False 536 55 67 92 83 70 359 94 336 73 58 79 64 59 118 62 98 55 74 798 120 6649 1835.6400000000 116 6649 6 6 1835.5700000000 1836.1700000000 0.6000000000 294 1829 0.7282608695 8 92 1835.6200000000 1398.4406739924 6 100 3051.0000000000 False False 6634 3154 53 2547 1041 4877 6650 1840.1400000000 116 6650 91 88 1839.6500000000 1841.1900000000 1.5400000000 296 2590 0.6976744186 17 43 1840.8200000000 1872.3286918748 88 100 1084.1590909090 False False 370 527 675 799 478 674 1194 1068 767 15762 368 1149 946 544 270 379 692 811 952 818 813 352 733 663 1184 5173 1237 765 650 390 4557 366 1031 457 1077 1784 347 429 536 2738 418 1266 210 644 736 417 170 922 573 474 1670 1173 689 659 357 513 731 991 1965 456 171 247 428 771 789 1107 235 536 274 554 189 134 216 363 1594 595 648 9670 837 389 1031 1422 413 164 162 1936 596 376 6651 1846.0700000000 116 6651 5 5 1845.4300000000 1846.4600000000 1.0300000000 299 8737 1.0000000000 1 1 1846.0700000000 67.8000000000 5 33 67.8000000000 False False 58 70 76 77 58 6652 1850.9000000000 116 6652 103 88 1847.5500000000 1851.8600000000 4.3100000000 301 2495 0.4640000000 30 125 1851.0500000000 10858.7137469034 88 100 1679.8522727272 False False 2347 504 239 218 309 828 234 899 369 2423 394 84 2769 430 404 302 79 81 7724 4345 96 360 1110 589 3655 1645 2508 102 99 486 638 197 12258 231 122 10698 1761 619 314 12663 287 8555 191 9914 837 399 311 889 224 94 2177 8522 4600 403 524 342 109 136 375 310 224 158 402 243 354 6581 275 552 270 430 340 234 139 589 1359 2822 227 1678 587 109 78 5747 2030 315 198 6960 425 169 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 6653 1856.5400000000 116 6653 83 81 1855.8400000000 1857.0000000000 1.1600000000 303 2480 0.0967741935 3 31 1856.5500000000 946.6233658514 81 100 415.0987654320 False False 199 306 177 632 221 217 149 541 331 912 996 489 320 266 76 272 760 898 524 542 270 678 772 532 1067 373 87 88 312 364 73 315 378 165 293 231 740 232 391 173 304 1361 1012 240 481 234 656 1177 788 593 264 360 78 640 517 748 116 146 225 124 288 543 156 214 241 250 244 200 272 441 147 457 112 430 687 338 591 167 1019 331 69 6654 1860.4700000000 116 6654 82 81 1859.9300000000 1861.1600000000 1.2300000000 304 2404 75.0000000000 1 1 1860.4700000000 1628.2469135802 81 100 1628.2469135802 False False 2127 386 145 144 253 663 156 670 189 1919 255 2301 335 340 226 7323 3654 247 969 429 3531 1555 2058 52 106 466 983 99 11501 175 70 9901 1644 568 210 10962 177 7810 115 9664 645 291 221 680 175 1716 7493 5086 289 484 330 70 69 231 259 181 91 291 176 242 6021 199 405 159 282 222 155 128 412 1329 2383 163 2255 357 5259 1819 193 124 6132 323 170 6655 1866.6300000000 116 6655 91 75 1865.6200000000 1867.8600000000 2.2400000000 305 2331 81.0000000000 1 1 1866.6300000000 1964.7466666666 75 100 1964.7466666666 False False 62 73 140 97 123 300 167 218 32357 91 126 147 119 72 99 142 168 135 59 109 111 168 27743 159 126 112 67 16479 115 103 237 276 56 114 131 309 83 162 68 158 88 126 80 81 272 143 116 73 125 204 322 110 71 171 96 193 56 102 56 119 57 62 57 22772 99 93 38946 142 83 194 186 67 272 68 73 6656 1872.2300000000 116 6656 5 5 1872.1200000000 1872.4300000000 0.3100000000 307 2303 20.0000000000 1 1 1872.2300000000 988.8000000000 5 100 988.8000000000 False False 1206 758 616 1038 1326 6657 1876.7100000000 116 6657 100 85 1873.4600000000 1877.6000000000 4.1400000000 308 3242 9.0000000000 1 4 1876.7800000000 752.1518924366 85 100 1359.0588235294 False False 1068 345 240 154 309 609 526 716 338 4271 875 78 1860 182 258 216 104 4472 2754 84 172 447 662 2082 2662 1575 66 255 297 1894 236 9222 350 8112 911 310 65 9425 112 6731 70 5665 1390 873 99 795 167 74 1418 5132 2036 84 401 374 65 76 377 342 129 152 553 311 5264 86 472 180 201 160 77 114 692 2905 2086 488 4689 376 243 51 4127 1424 802 127 4541 357 430 6658 1881.7700000000 116 6658 75 75 1881.4200000000 1882.1000000000 0.6800000000 311 3064 0.4814814814 7 81 1881.8200000000 12726.2856437968 75 100 2465.6533333333 False False 7296 387 408 276 208 739 185 1962 1044 1666 560 6604 748 395 405 437 14638 11236 464 595 2482 1797 4581 2349 279 358 594 1016 1000 832 5631 1767 554 2818 381 714 338 792 2716 1846 574 1402 323 195 2484 13421 14314 708 1173 448 550 463 80 414 432 492 114 1089 13607 428 558 486 1226 414 512 1023 8895 1278 761 10430 6122 1465 365 14779 801 6659 1883.9800000000 116 6659 11 9 1883.3600000000 1884.4400000000 1.0800000000 311 3100 4.5000000000 1 4 1884.0600000000 100.0000000000 9 100 279.3333333333 False False 569 150 409 240 80 69 432 501 64 6660 1893.6800000000 116 6660 58 52 1892.8900000000 1894.4200000000 1.5300000000 313 3327 10.0000000000 1 1 1893.6800000000 257.8076923076 52 100 257.8076923076 False False 870 300 66 340 145 71 80 366 393 316 81 83 232 422 72 173 134 500 105 205 455 234 324 141 262 1804 99 80 99 86 426 1426 69 121 181 204 63 65 147 340 133 120 69 91 193 64 229 261 184 257 94 131 6661 1897.2900000000 116 6661 29 29 1896.8200000000 1897.8200000000 1.0000000000 314 3348 0.9000000000 6 20 1897.2600000000 727.1552581939 29 100 379.3793103448 False False 66 460 235 549 302 52 207 293 212 229 1009 77 913 1005 784 468 65 187 656 163 99 637 69 356 263 491 472 180 503 6662 1900.2400000000 116 6662 30 24 1899.7800000000 1901.7100000000 1.9300000000 314 7326 1.0000000000 1 2 1900.2400000000 105.1591668846 24 83 74.3750000000 False False 94 86 73 70 116 85 72 61 79 81 78 79 77 50 89 59 62 86 66 53 60 73 69 67 6663 1905.8200000000 116 6663 62 53 1903.5400000000 1907.0400000000 3.5000000000 315 9048 1.0000000000 1 1 1905.8200000000 128.2641509433 53 100 128.2641509433 False False 143 58 60 259 106 74 100 303 75 113 127 116 59 92 105 61 69 96 402 83 207 97 170 109 101 84 156 109 61 328 106 70 275 92 139 70 70 90 118 96 83 97 70 60 256 59 437 133 134 64 94 151 111 6664 1909.4600000000 116 6664 5 5 1908.9400000000 1909.7000000000 0.7600000000 315 3384 0.4444444444 5 36 1909.2200000000 483.0154883522 5 100 615.2000000000 False False 814 1177 443 212 430 6665 1914.5500000000 116 6665 91 79 1914.0000000000 1918.0800000000 4.0800000000 316 2697 0.2857142857 6 14 1917.5500000000 452.5045328022 79 100 304.0000000000 False False 132 164 206 350 208 348 136 686 288 781 278 373 319 80 175 190 355 545 382 414 73 631 656 509 624 316 253 147 318 308 466 262 438 114 231 153 697 131 402 320 362 266 88 614 178 245 375 456 324 177 345 236 356 362 94 124 132 119 196 381 68 268 216 183 222 70 317 340 344 59 667 553 100 256 354 187 128 551 244 6666 1920.8100000000 116 6666 34 33 1920.0700000000 1921.4800000000 1.4100000000 316 2705 1.6666666666 2 3 1920.9200000000 100.8925474016 33 100 221.4545454545 False False 447 142 73 107 99 136 259 120 72 190 70 128 318 176 224 115 276 160 1316 59 277 1388 57 68 87 112 70 142 106 54 193 78 189 6667 1924.9600000000 116 6667 6 6 1923.6200000000 1925.2300000000 1.6100000000 320 9049 1.0000000000 1 1 1924.9600000000 84.1666666666 6 40 84.1666666666 False False 61 136 63 54 68 123 6668 1927.7600000000 116 6668 32 31 1926.7400000000 1928.9800000000 2.2400000000 322 2797 1.7500000000 2 4 1927.8000000000 100.0000000000 31 100 179.6774193548 False False 427 87 152 55 80 63 72 143 126 129 155 100 84 210 103 232 133 144 149 962 74 61 197 943 98 70 79 176 77 73 116 6669 1932.8600000000 116 6669 82 76 1932.1300000000 1933.7600000000 1.6300000000 323 2969 0.2000000000 2 20 1932.6400000000 626.7643641096 76 100 228.6052631578 False False 324 161 209 77 198 687 251 267 262 118 245 257 289 236 282 142 217 319 253 75 186 205 268 320 160 120 208 231 77 495 330 181 299 185 487 265 256 57 335 110 75 269 235 53 325 333 450 266 434 124 113 212 264 184 84 53 332 139 240 331 296 231 128 204 85 75 144 132 157 131 356 327 214 386 242 106 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 6670 1940.1700000000 116 6670 88 88 1939.6400000000 1940.7600000000 1.1200000000 326 2818 0.8405797101 21 69 1940.1600000000 1284.5455695803 88 100 5797.7045454545 False False 1946 1581 1632 10271 4351 3862 5645 8915 2597 797 11346 11048 5240 3023 5684 814 2051 12054 12648 3476 3477 2777 10098 8178 14382 789 16132 2164 2497 1766 157 1925 17289 430 3448 14430 1322 8505 1481 25452 1509 12770 1477 15339 19642 11976 3353 10837 5766 8069 17586 10364 11434 1855 7628 490 7134 2835 13468 769 763 1115 1645 3122 7037 3113 6111 1776 1545 4422 1656 1988 222 4038 152 2285 5369 670 4192 2074 2949 8426 2279 10097 1839 13122 7817 393 6671 1945.6100000000 116 6671 77 65 1944.0500000000 1947.1000000000 3.0500000000 327 3049 8.0000000000 1 1 1945.6100000000 289.9538461538 65 100 289.9538461538 False False 81 191 297 277 187 332 392 1852 248 465 145 206 154 146 279 114 206 118 1397 249 108 295 1092 78 74 174 60 71 74 88 185 119 252 154 128 190 407 132 170 262 173 213 76 433 95 230 75 119 174 481 177 111 117 160 77 108 1280 2403 139 73 125 82 146 149 182 6672 1950.3500000000 116 6672 14 13 1949.6000000000 1950.7700000000 1.1700000000 328 2991 0.2000000000 9 15 1950.2400000000 126.2217229892 13 50 87.1538461538 False False 62 142 78 66 100 118 54 73 63 173 52 81 71 6673 1953.9200000000 116 6673 5 5 1953.8600000000 1954.5400000000 0.6800000000 330 3688 0.7500000000 13 32 1954.0400000000 363.1177771493 5 83 385.4000000000 False False 225 606 285 544 267 6674 1959.9300000000 116 6674 85 80 1959.1200000000 1960.8000000000 1.6800000000 332 5939 0.6000000000 1 5 1959.8600000000 395.9049381806 80 100 223.8500000000 False False 123 105 333 99 295 117 115 144 511 948 168 67 129 153 138 227 146 1014 90 211 69 296 140 209 227 123 111 83 232 148 199 133 61 259 165 393 139 182 105 150 1460 886 225 102 113 218 107 87 691 192 103 78 199 197 116 123 182 189 73 191 111 115 264 152 74 159 202 247 136 82 312 133 119 173 87 987 81 121 133 131 6675 1964.5400000000 116 6675 10 10 1963.8100000000 1965.0300000000 1.2200000000 334 3701 0.1111111111 24 27 1964.4600000000 107.9280676726 10 100 68.1000000000 False False 79 62 92 52 73 61 64 66 68 64 6676 1978.6300000000 116 6676 76 63 1977.9000000000 1979.4700000000 1.5700000000 336 3718 0.1333333333 5 30 1978.5000000000 262.4632288158 63 100 108.5714285714 False False 69 93 68 106 102 63 95 110 115 178 82 62 98 137 127 117 173 138 121 199 87 114 186 119 180 53 76 75 315 83 148 165 119 92 58 105 54 116 124 121 108 71 88 97 172 165 50 78 75 61 89 117 67 74 76 93 66 122 123 118 80 124 83 6677 1984.1200000000 116 6677 5 5 1983.9200000000 1984.4900000000 0.5700000000 338 3818 142.0000000000 1 1 1984.1200000000 1921.8000000000 5 100 1921.8000000000 False False 2477 1830 1114 1209 2979 6678 1987.4800000000 116 6678 64 60 1986.7200000000 1988.2000000000 1.4800000000 338 3819 9.0000000000 1 1 1987.4800000000 266.5333333333 60 100 266.5333333333 False False 68 267 209 79 295 406 96 295 234 300 105 233 98 276 676 88 112 429 405 406 467 81 130 61 341 119 241 61 361 501 72 291 370 615 402 318 243 275 466 551 774 259 220 102 283 59 216 269 103 422 58 70 119 93 132 86 370 406 563 345 6679 1990.5200000000 116 6679 5 5 1990.3600000000 1990.8300000000 0.4700000000 339 9046 1.0000000000 1 1 1990.5200000000 257.4000000000 5 100 257.4000000000 False False 291 85 139 451 321 6680 1997.3900000000 116 6680 84 84 1996.7700000000 1998.9000000000 2.1300000000 341 3839 0.1666666666 1 60 1997.3800000000 1509.8316197063 84 100 521.3095238095 False False 127 239 523 945 556 499 249 609 715 1927 518 1656 545 199 386 396 1332 444 365 802 314 632 691 570 892 651 542 164 228 869 493 515 104 390 439 84 258 258 1032 183 420 141 257 785 423 211 647 505 854 850 420 384 233 362 752 851 1263 62 180 85 154 515 547 446 154 535 244 255 344 185 463 1955 365 268 1600 801 225 455 401 212 142 218 779 501 6681 2003.2100000000 116 6681 31 31 2002.6600000000 2003.8200000000 1.1600000000 344 3915 2.0000000000 1 1 2003.2100000000 202.7096774193 31 100 202.7096774193 False False 55 480 56 53 892 64 66 215 536 131 113 206 92 162 244 101 80 738 80 139 447 212 243 165 69 59 66 217 101 82 120 6682 2015.5700000000 116 6682 17 5 2013.7200000000 2016.9200000000 3.2000000000 347 9047 1.0000000000 1 1 2015.5700000000 212.4000000000 5 100 212.4000000000 False False 210 262 91 167 332 6683 2033.9400000000 116 6683 5 5 2033.5800000000 2034.1500000000 0.5700000000 354 3412 0.6875000000 11 16 2033.9400000000 259.4705671987 5 100 482.6000000000 False False 570 211 230 889 513 6684 2046.0000000000 116 6684 94 94 2045.2700000000 2047.2800000000 2.0100000000 359 3419 0.8500000000 12 20 2046.0000000000 180.5561939978 94 100 520.6702127659 False False 686 533 255 373 367 979 550 692 748 1485 468 803 246 769 566 595 709 434 737 852 352 507 808 401 553 413 853 397 452 295 722 455 217 525 184 642 465 437 551 276 939 903 306 556 569 861 270 357 515 493 297 169 269 738 344 862 552 250 534 160 499 356 482 519 418 572 481 168 169 556 771 634 338 520 321 297 598 561 192 471 829 352 384 1252 932 473 588 467 304 467 231 835 315 295 6685 2064.8400000000 116 6685 8 8 2064.3600000000 2065.2500000000 0.8900000000 368 7996 0.3333333333 4 9 2065.0300000000 170.4876261543 8 83 141.0000000000 False False 193 288 89 110 166 130 80 72 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 6686 2079.0400000000 116 6686 88 88 2078.3900000000 2080.3600000000 1.9700000000 374 3443 0.7272727272 18 99 2079.0900000000 1265.5764092001 88 100 7877.3409090909 False False 3200 2747 18919 4060 27244 37978 3974 6305 37203 12529 4769 5458 3050 2811 31809 1351 3699 5683 6676 4559 4217 2027 6060 4266 6249 11667 6461 2534 1453 13528 11632 4075 7064 576 3738 7037 2178 5034 2023 10235 3061 4789 1204 6074 8123 3743 2331 4727 38427 3133 7116 5357 6758 3274 3899 831 3195 3796 4856 1059 18407 2452 2632 1686 37811 4858 35285 28422 2355 3711 3313 1678 437 3850 4577 3178 5350 14581 6120 1416 2985 5134 2224 3550 1125 7098 36453 687 6687 2091.6500000000 116 6687 78 70 2090.5900000000 2093.2700000000 2.6800000000 378 3624 3.0000000000 1 1 2091.6500000000 167.9571428571 70 100 167.9571428571 False False 114 224 74 112 88 105 133 151 123 658 80 130 187 97 85 102 135 187 201 141 67 133 280 329 342 85 68 229 296 140 245 88 56 113 396 108 238 205 158 73 134 85 103 321 221 140 134 95 108 134 192 116 228 124 225 120 125 67 81 165 149 115 652 181 69 107 216 100 373 101 6688 2098.2600000000 116 6688 5 5 2098.1000000000 2098.6000000000 0.5000000000 380 3645 0.6307692307 6 65 2098.4600000000 407.4192008827 5 100 513.6000000000 False False 508 448 384 405 823 6689 2112.9800000000 116 6689 87 82 2111.7100000000 2115.3300000000 3.6200000000 384 8037 0.6666666666 3 3 2113.0800000000 100.0000000000 82 100 272.8902439024 False False 312 226 197 620 297 382 423 606 200 518 388 211 307 339 318 431 466 131 214 384 136 290 121 426 193 200 78 344 191 100 348 273 192 222 240 76 517 494 77 243 300 472 66 304 292 85 395 149 451 293 122 213 190 159 157 196 169 219 343 56 230 406 297 298 109 68 296 361 267 355 122 337 617 489 146 254 299 75 200 489 82 218 6690 2136.3000000000 116 6690 77 75 2134.8400000000 2136.8700000000 2.0300000000 394 4418 0.7804878048 14 41 2136.3300000000 1786.5892063229 75 100 497.9333333333 False False 290 661 92 898 137 469 225 334 446 1063 445 213 141 758 960 722 345 816 132 383 410 1226 209 720 574 217 195 1116 888 976 195 288 604 1701 781 904 108 1085 755 494 190 403 97 759 751 663 866 756 301 725 788 945 64 105 681 157 400 114 180 641 182 74 153 234 248 347 510 125 651 559 195 427 57 806 215 6691 2142.2900000000 116 6691 75 75 2141.6400000000 2145.1700000000 3.5300000000 395 4300 0.9328859060 11 149 2142.3100000000 19320.2373923093 75 100 16280.2533333333 False False 3936 24199 4461 38662 3390 8854 19285 13364 6970 47900 6670 3545 7067 31966 43380 13279 5972 32853 1974 10962 13002 49315 12274 23415 3855 6305 47360 39575 39077 2697 6339 24518 53758 31247 40264 1317 44603 13702 7491 2165 18124 5521 31449 12033 11579 14541 32383 13516 31640 32814 39523 4030 2860 30100 8596 6191 6152 9502 26431 4121 1016 2130 8814 5070 53 80 1778 61 26165 8806 2639 6125 1134 14221 10853 6692 2150.6800000000 116 6692 9 7 2150.0900000000 2151.0500000000 0.9600000000 398 9054 1.0000000000 1 1 2150.6800000000 82.1428571428 7 83 82.1428571428 False False 68 91 89 116 63 81 67 6693 2159.0000000000 116 6693 70 51 2157.4400000000 2160.2500000000 2.8100000000 400 4271 0.1739130434 15 46 2159.0800000000 528.1230542027 51 100 159.7450980392 False False 220 70 147 51 106 75 89 156 272 68 111 119 551 309 100 86 83 109 156 85 120 88 97 141 89 187 78 102 104 190 119 81 74 157 403 617 69 57 86 110 161 71 303 67 274 59 59 352 142 105 622 6694 2166.7500000000 116 6694 6 5 2166.3000000000 2167.1500000000 0.8500000000 401 9053 1.0000000000 1 1 2166.7500000000 63.6000000000 5 50 63.6000000000 False False 68 56 74 62 58 6695 2171.6600000000 116 6695 67 65 2170.7100000000 2173.2200000000 2.5100000000 401 4258 3.0000000000 1 1 2171.6600000000 199.0153846153 65 100 199.0153846153 False False 92 64 106 68 209 147 276 112 520 153 108 191 231 88 154 188 76 164 188 365 121 68 907 86 108 105 159 252 74 240 118 87 136 933 853 196 154 183 175 809 162 223 211 94 87 177 141 140 155 168 126 60 74 72 147 223 77 62 111 124 82 512 86 159 199 6696 2181.1000000000 116 6696 51 42 2179.8900000000 2181.9200000000 2.0300000000 402 4504 0.2941176470 1 17 2181.1900000000 239.7581658692 42 100 112.5952380952 False False 78 75 63 64 126 79 105 59 64 175 92 162 65 168 96 137 61 108 67 79 81 244 86 122 130 170 117 76 187 158 161 87 98 58 71 104 58 60 326 129 85 198 6697 2192.9600000000 116 6697 35 31 2190.1800000000 2194.3500000000 4.1700000000 409 6330 6.0000000000 1 1 2192.9600000000 246.6129032258 31 100 246.6129032258 False False 80 665 74 90 81 60 90 1345 93 2355 93 78 152 95 75 98 69 105 93 71 69 69 55 69 62 61 54 388 807 91 58 6698 2200.1400000000 116 6698 49 46 2199.7600000000 2201.0000000000 1.2400000000 411 9057 1.0000000000 1 1 2200.1400000000 99.4782608695 46 100 99.4782608695 False False 115 113 62 81 79 76 128 91 89 55 98 67 212 148 55 92 66 83 93 71 73 58 153 106 67 63 72 166 75 123 154 253 85 92 54 72 55 141 60 70 96 104 91 68 97 254 6699 2221.4500000000 116 6699 5 5 2221.1200000000 2222.1500000000 1.0300000000 419 9056 1.0000000000 1 1 2221.4500000000 87.6000000000 5 50 87.6000000000 False False 68 162 56 81 71 6700 2224.9500000000 116 6700 57 54 2224.0400000000 2225.7000000000 1.6600000000 420 4497 5.5000000000 1 2 2224.9300000000 105.1530958600 54 100 179.9444444444 False False 159 128 182 116 213 220 207 114 115 193 378 190 163 105 75 266 310 108 252 180 196 101 111 96 407 178 176 221 331 198 73 80 148 305 320 385 156 63 169 153 217 156 211 129 53 68 60 170 63 129 271 93 170 386 6701 2231.8700000000 116 6701 49 44 2230.7300000000 2232.9800000000 2.2500000000 423 4480 2.0000000000 2 2 2231.8900000000 100.5250454116 44 100 117.6818181818 False False 108 75 72 79 106 128 133 65 108 256 119 99 83 73 129 180 113 132 81 89 58 177 85 67 83 162 116 56 98 163 224 304 69 110 71 94 58 119 56 113 191 74 107 295 6702 2244.7000000000 116 6702 88 88 2242.5200000000 2245.5800000000 3.0600000000 427 4043 7.5000000000 1 2 2244.7600000000 449.8716383375 88 100 2664.9204545454 False False 1765 2572 2118 8674 1552 2711 652 3744 4651 2096 7189 2428 1445 2851 873 5141 7869 3343 2198 6027 1180 3903 2537 4500 747 3090 4246 304 1340 122 1347 3986 238 6381 3379 1370 1903 2063 6246 2251 3817 981 3988 3252 2254 356 1107 3560 1778 7089 3271 2795 2854 2878 1815 802 7096 6115 9781 732 1337 1035 2287 325 2584 2398 1829 307 3016 2251 2345 1283 1069 217 1419 874 2668 470 1838 624 4400 2409 1261 1761 488 3233 2882 550 6703 2246.9100000000 116 6703 7 7 2246.4500000000 2247.1200000000 0.6700000000 428 9055 1.0000000000 1 1 2246.9100000000 11812.4285714286 7 80 11812.4285714286 False False 32315 9871 1044 150 185 132 38990 6704 2265.5400000000 116 6704 30 29 2264.5400000000 2267.9900000000 3.4500000000 432 3928 0.2500000000 7 24 2265.4400000000 311.3652747147 29 100 232.9310344827 False False 64 818 142 101 201 95 60 91 606 208 154 78 64 69 124 62 77 171 120 185 156 180 60 113 51 2270 144 102 189 6705 2273.1400000000 116 6705 29 27 2271.8300000000 2274.1000000000 2.2700000000 435 5507 0.1904761904 14 21 2273.1400000000 209.4666248853 27 100 92.0000000000 False False 79 52 124 80 74 74 86 196 85 54 96 58 68 202 154 73 65 195 53 58 83 66 61 63 57 135 93 6706 2290.9600000000 116 6706 152 88 2284.7600000000 2295.2000000000 10.4400000000 438 4067 0.9178082191 15 146 2286.2100000000 5716.0954593274 88 100 16409.0227272727 False False 24116 15079 68 21913 69 161 170 21478 142 1733 34216 30431 36554 18717 91 185 16483 27274 44544 34790 18001 9872 26315 20946 44041 566 43104 12558 122 93 177 4459 38960 75 23122 29900 15307 17543 15651 47892 21145 32215 6022 36741 43637 36425 10571 14955 79 19278 45728 42564 45570 21246 7771 85 18235 17831 24974 125 125 3714 18673 116 102 33949 66 66 17151 10824 5825 10589 73 9355 239 29825 120 846 11254 95 14840 42937 15105 30264 5005 40507 56 158 6707 2302.1700000000 116 6707 89 68 2301.2500000000 2305.9100000000 4.6600000000 440 4694 34.0000000000 1 1 2302.1700000000 501.4705882352 68 100 501.4705882352 False False 836 114 67 157 102 245 112 1097 268 255 1431 111 64 144 211 2884 1322 119 82 152 150 354 703 386 86 547 85 336 164 248 539 120 147 562 131 256 301 531 246 93 123 152 386 2421 3318 156 76 64 142 121 163 131 60 1276 114 121 79 80 153 605 1122 1282 84 113 2044 517 250 3189 6708 2326.7400000000 116 6708 10 10 2326.3100000000 2327.2000000000 0.8900000000 450 6663 2.0000000000 1 1 2326.7400000000 144.3000000000 10 100 144.3000000000 False False 287 157 65 126 70 69 204 323 62 80 6709 2341.9300000000 116 6709 5 5 2341.7600000000 2342.2400000000 0.4800000000 457 4621 0.8333333333 33 48 2341.8200000000 241.0290023586 5 100 319.2000000000 False False 375 318 196 246 461 6710 2352.3500000000 116 6710 49 42 2351.2500000000 2354.5600000000 3.3100000000 462 5627 4.0000000000 1 1 2352.3500000000 103.6428571428 42 100 103.6428571428 False False 66 60 67 187 80 87 89 67 81 102 180 143 83 55 96 143 142 74 124 98 69 157 61 86 123 140 74 60 66 127 86 173 83 120 58 53 143 62 192 154 59 183 6711 2359.6000000000 116 6711 83 83 2358.9700000000 2360.2200000000 1.2500000000 463 4760 0.8135593220 18 59 2359.5600000000 464.1671577802 83 100 733.9397590361 False False 1070 354 337 1086 322 944 577 995 826 550 982 1471 472 649 873 1161 1036 1423 1089 1006 233 1495 859 909 676 690 463 512 398 697 377 1160 487 594 858 314 1285 498 593 216 863 1183 475 270 726 401 568 976 1263 2116 693 660 566 756 886 950 664 401 393 535 707 429 1120 378 601 490 779 459 356 365 775 769 563 836 514 549 1156 529 403 113 1888 563 693 6712 2369.4300000000 116 6712 5 5 2369.2800000000 2369.8000000000 0.5200000000 466 4738 0.7195121951 48 82 2369.3500000000 246.2852259465 5 100 388.8000000000 False False 505 348 258 137 696 6713 2387.9400000000 116 6713 14 12 2386.8200000000 2389.1000000000 2.2800000000 473 9052 1.0000000000 1 1 2387.9400000000 62.8333333333 12 67 62.8333333333 False False 55 61 64 50 61 57 86 70 59 76 60 55 6714 2411.2100000000 116 6714 66 55 2405.1300000000 2412.3500000000 7.2200000000 481 4535 0.7142857142 4 7 2409.0400000000 648.5056507117 55 100 148.7272727272 False False 73 101 62 87 77 757 80 136 121 50 86 107 142 101 106 54 81 574 208 69 484 124 77 101 94 99 123 120 164 133 88 94 144 135 145 86 61 76 115 106 51 64 72 72 55 91 420 92 54 1015 81 131 146 112 83 6715 2414.5200000000 116 6715 5 5 2414.3800000000 2414.6800000000 0.3000000000 481 4532 0.4444444444 4 45 2414.5400000000 885.8148924857 5 100 1060.4000000000 False False 1556 780 641 620 1705 6716 2458.5200000000 116 6716 5 5 2457.7700000000 2458.6800000000 0.9100000000 492 5571 2.1666666666 2 6 2458.4300000000 157.1060634815 5 100 868.0000000000 False False 1053 971 555 343 1418 6717 2481.1900000000 116 6717 6 6 2480.3200000000 2481.6000000000 1.2800000000 501 9051 1.0000000000 1 1 2481.1900000000 66.8333333333 6 50 66.8333333333 False False 64 73 69 66 75 54 6718 2496.9500000000 116 6718 12 11 2496.4000000000 2497.6600000000 1.2600000000 506 7113 0.6666666666 3 3 2497.0100000000 100.0000000000 11 100 163.5454545454 False False 87 96 264 176 83 73 184 328 250 94 164 6719 2515.2200000000 116 6719 8 6 2514.2900000000 2515.9200000000 1.6300000000 510 9050 1.0000000000 1 1 2515.2200000000 90.3333333333 6 50 90.3333333333 False False 128 72 63 100 99 80 6720 2550.8700000000 116 6720 19 17 2550.2700000000 2551.3100000000 1.0400000000 517 9066 1.0000000000 2 2 2550.8400000000 100.0000000000 17 100 97.8235294117 False False 61 78 110 106 59 124 98 114 69 132 86 64 147 59 152 115 89 6721 2560.9800000000 116 6721 29 25 2560.1600000000 2562.2900000000 2.1300000000 520 9065 0.2857142857 7 7 2560.9700000000 126.7001696468 25 100 83.9600000000 False False 71 116 61 94 53 107 77 70 80 69 51 102 69 99 71 58 54 84 100 159 107 66 88 66 127 6722 2571.9700000000 116 6722 51 45 2569.3000000000 2572.6500000000 3.3500000000 524 4975 1.6666666666 2 3 2571.9000000000 103.7391970119 45 100 97.3555555555 False False 59 74 108 87 251 87 152 201 58 62 78 97 70 90 72 132 108 97 62 76 71 61 65 114 69 63 91 101 137 73 71 98 60 93 111 66 163 76 96 82 89 157 126 60 167 6723 2605.1700000000 116 6723 94 94 2603.5200000000 2606.8500000000 3.3300000000 530 6163 0.8571428571 1 7 2605.1700000000 319.7731942614 94 100 1085.3297872340 False False 1645 964 373 650 404 2750 1509 1336 1352 2797 631 2413 448 1524 1329 1208 1390 902 1514 2224 788 1244 2045 769 953 1454 1031 815 598 371 2223 589 439 756 353 1489 769 643 1042 488 2722 2474 516 1304 1047 2607 557 538 834 893 397 200 531 1924 723 2508 1168 430 1315 296 1172 791 801 1156 542 1088 919 189 519 1164 1564 1415 485 929 458 478 1355 978 262 780 998 675 921 2341 2486 1342 1132 832 355 603 282 2357 680 766 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 6724 2621.5400000000 116 6724 100 88 2619.3100000000 2625.0200000000 5.7100000000 531 5012 0.6558441558 37 154 2621.2200000000 4155.3567251313 88 100 11175.1931818182 False False 10627 9197 5555 12521 10338 15694 16788 15761 13374 1998 16888 11049 14706 11343 16125 6317 7242 16023 17289 15111 11709 5865 18332 16684 17814 1339 15711 6501 11216 8498 997 4937 19026 2810 11503 18145 6742 15266 6120 13309 11009 17975 3647 16752 13934 17600 6814 15368 13189 11585 14949 18246 18729 10134 13282 4023 17045 10108 13426 4817 4629 5136 8001 15241 17551 15407 15325 11595 6480 8425 6704 5003 1742 8143 1291 12432 17438 2704 13031 11406 9112 15935 6183 15809 3103 17312 15580 3597 6725 2627.6900000000 116 6725 13 13 2627.0900000000 2628.5800000000 1.4900000000 533 8034 0.6000000000 3 5 2627.6900000000 245.3915446421 13 100 263.3846153846 False False 205 370 391 263 336 186 225 222 531 55 163 201 276 6726 2651.9400000000 116 6726 10 8 2651.3000000000 2652.4600000000 1.1600000000 542 7903 0.6000000000 4 5 2651.7800000000 120.2124788609 8 67 89.5000000000 False False 103 68 129 88 107 67 67 87 6727 2668.3000000000 116 6727 12 12 2667.4400000000 2668.9900000000 1.5500000000 546 4964 20.0000000000 1 1 2668.3000000000 147.0000000000 12 100 147.0000000000 False False 78 160 133 90 138 70 84 52 179 223 314 243 6728 2692.5000000000 116 6728 18 16 2691.7900000000 2694.7700000000 2.9800000000 554 6168 0.1875000000 7 16 2692.3900000000 215.7341819417 16 100 120.6250000000 False False 113 112 73 139 68 119 70 175 89 124 55 220 58 211 239 65 6729 2701.0200000000 116 6729 24 23 2700.2500000000 2701.8100000000 1.5600000000 556 4883 0.4375000000 9 16 2701.1000000000 194.4083577428 23 100 149.5217391304 False False 62 161 138 112 124 182 94 90 88 163 128 85 159 74 119 130 72 138 186 186 78 753 117 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 6730 2716.5000000000 116 6730 5 5 2716.1600000000 2716.8200000000 0.6600000000 561 4902 0.8550724637 39 138 2716.5000000000 847.8086275018 5 100 850.2000000000 False False 796 560 674 413 1808 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 6731 2721.8500000000 116 6731 59 50 2720.9100000000 2723.0000000000 2.0900000000 562 4831 1.8571428571 16 21 2721.9200000000 1655.6090743006 50 100 268.0200000000 False False 52 109 96 107 88 1870 90 115 73 94 58 116 85 100 124 176 1229 167 58 74 1009 216 72 193 322 64 188 247 213 133 78 64 109 173 68 62 76 90 96 63 68 93 93 78 1199 3155 61 68 67 102 6732 2733.5100000000 116 6732 17 16 2732.3900000000 2734.7000000000 2.3100000000 565 4810 3.3333333333 3 3 2733.5100000000 100.0000000000 16 100 170.1875000000 False False 108 68 126 145 140 377 56 70 95 323 379 97 145 91 206 297 6733 2738.7600000000 116 6733 30 27 2737.2800000000 2739.7400000000 2.4600000000 566 9067 1.0000000000 1 1 2738.7600000000 122.9629629629 27 100 122.9629629629 False False 129 146 64 86 74 97 107 139 70 131 129 141 100 271 106 149 118 166 103 127 171 195 104 70 129 59 139 6734 2742.5800000000 116 6734 5 5 2742.0100000000 2743.0500000000 1.0400000000 567 4866 0.7727272727 33 44 2742.4400000000 210.7272292713 5 100 216.4000000000 False False 215 147 182 118 420 6735 2790.0600000000 116 6735 89 89 2787.3800000000 2793.4500000000 6.0700000000 576 5252 0.8750000000 1 8 2790.0800000000 540.5731795512 89 100 1978.1573033707 False False 2922 1425 615 993 4858 2958 2462 2456 6188 4354 880 2476 2565 2533 2130 1372 2533 4225 1335 2228 3880 1411 1456 2412 1509 1596 3877 1129 801 968 630 2907 1039 712 1704 884 5251 4606 923 2438 1534 5425 1017 949 1348 1246 721 460 995 3787 1175 4791 2064 693 2338 521 2178 1497 1274 1871 1930 1390 449 986 1783 2921 2193 797 1421 878 739 2143 1265 464 1012 1812 1298 1317 5409 4391 2307 1917 1116 525 653 560 4628 1256 971 6736 2802.3400000000 116 6736 23 23 2801.3700000000 2803.4200000000 2.0500000000 578 7914 0.5555555555 4 9 2802.3400000000 476.8203327931 23 100 288.2173913043 False False 182 454 315 283 265 396 155 123 412 284 179 344 177 169 137 455 227 388 566 467 139 205 307 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 6737 2806.9900000000 116 6737 5 5 2806.6900000000 2807.5500000000 0.8600000000 579 5267 0.7272727272 29 55 2807.0300000000 241.8801536771 5 100 449.6000000000 False False 604 250 244 309 841 6738 2809.7700000000 116 6738 25 20 2809.0300000000 2811.0700000000 2.0400000000 579 9058 1.0000000000 1 1 2809.7700000000 113.0000000000 20 100 113.0000000000 False False 161 120 125 89 100 104 116 92 106 66 249 84 165 89 150 73 70 116 108 77 6739 2833.0900000000 116 6739 5 5 2832.5500000000 2833.3600000000 0.8100000000 585 5158 0.8395061728 27 162 2833.0900000000 2672.1464858154 5 100 4128.4000000000 False False 4336 2053 3061 2105 9087 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 6740 2866.0900000000 116 6740 5 5 2865.8400000000 2866.4600000000 0.6200000000 593 5203 0.7200000000 25 75 2866.2700000000 565.4304653671 5 100 678.0000000000 False False 676 352 506 354 1502 6741 2887.8100000000 116 6741 5 5 2887.2400000000 2889.0500000000 1.8100000000 597 9059 1.0000000000 1 1 2887.8100000000 67.2000000000 5 67 67.2000000000 False False 72 73 62 69 60 6742 2936.4400000000 116 6742 24 23 2934.9000000000 2937.9500000000 3.0500000000 604 7133 0.6000000000 5 10 2936.3300000000 309.4016016350 23 100 182.6086956521 False False 140 188 232 96 82 234 102 68 229 141 145 355 133 205 111 320 174 226 307 260 119 136 197 6743 3085.5200000000 116 6743 58 52 3084.0900000000 3088.3400000000 4.2500000000 638 5240 3.0000000000 1 1 3085.5200000000 117.7692307692 52 100 117.7692307692 False False 133 65 73 147 237 97 102 173 127 100 168 129 83 170 164 241 118 85 67 63 93 72 197 68 107 59 58 55 86 132 77 160 196 83 122 92 223 120 156 131 60 210 71 72 119 59 77 103 144 177 88 115 6744 3095.9000000000 116 6744 5 5 3095.3200000000 3096.1100000000 0.7900000000 641 5124 6.5000000000 2 4 3095.8200000000 127.1759428977 5 100 158.6000000000 False False 184 81 130 104 294 6745 3345.9500000000 116 6745 41 30 3344.6800000000 3347.7700000000 3.0900000000 697 5137 0.6800000000 3 25 3345.6700000000 464.8187477183 30 100 208.5666666666 False False 128 133 87 619 163 170 120 118 311 113 148 91 323 132 94 178 85 62 191 329 366 126 139 190 115 221 1060 92 107 246 6746 984.3500000000 117 6746 35 27 982.3400000000 984.8200000000 2.4800000000 1 9060 1.0000000000 1 1 984.3500000000 132.2592592592 27 67 132.2592592592 False False 117 191 103 118 125 140 165 179 82 81 157 123 146 169 102 118 112 130 134 83 149 140 124 262 155 81 85 6747 988.6900000000 117 6747 94 94 988.4000000000 989.0900000000 0.6900000000 1 6865 1.0000000000 1 4 988.6800000000 4875.6858822461 94 100 6547.3297872340 False False 13535 1768 14631 2422 12255 10287 2289 2024 17655 1863 10230 3346 17415 11062 9448 1817 2214 2913 14541 19158 3343 10164 3220 2839 1615 2421 1359 20155 2463 2801 7855 1549 2371 3319 2252 2621 1690 11468 1496 2189 3996 3577 800 8182 2709 14586 9246 877 11863 3010 13441 1863 2612 17744 17724 15198 2009 1544 2666 1764 2470 3313 1326 1991 9214 1608 3460 1622 2825 16901 19595 8251 645 13079 2522 2726 2440 12982 2526 2715 727 2701 3702 676 3055 2378 1681 18456 13061 11125 10668 23282 15627 2625 6748 999.8100000000 117 6748 89 75 998.5600000000 1003.0300000000 4.4700000000 6 9061 1.0000000000 1 1 999.8100000000 259.7866666666 75 100 259.7866666666 False False 284 255 163 76 70 191 220 298 1840 92 60 84 134 82 204 185 265 252 111 112 115 87 1063 73 189 136 1379 322 130 189 192 118 193 223 179 67 210 85 56 141 179 201 111 88 251 65 156 128 228 124 161 228 195 261 72 97 375 310 336 317 267 229 136 489 953 303 1896 371 157 60 138 120 77 79 201 6749 1011.4400000000 117 6749 8 7 1010.5100000000 1012.2700000000 1.7600000000 10 9062 1.0000000000 1 1 1011.4400000000 66.0000000000 7 20 66.0000000000 False False 69 68 68 86 58 55 58 6750 1016.2000000000 117 6750 130 93 1014.0400000000 1017.6000000000 3.5600000000 10 9063 1.0000000000 1 1 1016.2000000000 332.4193548387 93 100 332.4193548387 False False 423 326 284 82 177 349 533 308 563 654 229 363 322 352 139 453 394 330 303 443 300 356 260 163 233 151 227 413 258 147 282 379 262 398 164 418 213 340 218 195 526 507 317 367 410 404 221 88 240 356 392 69 238 214 554 579 436 325 490 123 247 360 286 329 412 310 421 513 269 497 297 88 390 318 283 275 522 313 440 215 247 358 987 240 264 275 252 238 286 326 483 407 507 6751 1025.2700000000 117 6751 53 48 1024.3100000000 1025.8100000000 1.5000000000 12 9064 1.0000000000 1 1 1025.2700000000 91.2291666666 48 83 91.2291666666 False False 64 64 64 93 63 72 1096 67 57 65 64 83 59 110 66 75 65 72 56 60 86 60 61 80 61 51 57 59 90 69 57 69 65 94 69 58 70 64 53 56 81 65 63 130 62 75 73 86 6752 1030.8300000000 117 6752 93 93 1029.5600000000 1031.8400000000 2.2800000000 15 9079 1.0000000000 1 1 1030.8300000000 605.9247311827 93 100 605.9247311827 False False 502 461 439 577 699 275 435 483 652 679 633 1052 457 758 496 394 660 987 687 917 672 481 667 359 478 543 1098 449 800 718 683 309 593 774 231 652 398 679 347 436 662 701 320 852 784 307 363 355 787 641 410 377 322 760 586 460 335 537 901 500 528 418 861 471 814 651 667 326 390 722 559 703 397 614 639 550 956 1157 374 737 680 461 1926 605 845 340 909 527 647 362 842 383 720 6753 1037.7500000000 117 6753 7 5 1036.4700000000 1039.5200000000 3.0500000000 17 9078 1.0000000000 1 1 1037.7500000000 128.6000000000 5 80 128.6000000000 False False 117 149 62 75 240 6754 1045.3200000000 117 6754 198 94 1043.2700000000 1050.2800000000 7.0100000000 20 9077 1.0000000000 1 1 1045.3200000000 1284.6595744680 94 100 1284.6595744680 False False 1368 512 671 1649 1270 1872 1541 1588 1551 1976 1225 1947 1178 1323 1047 1413 1812 1429 1367 1869 1771 823 1439 2103 1825 351 802 1316 1602 1298 1209 1261 386 1366 227 1429 786 1185 468 1003 1792 1843 794 1125 1864 437 1386 209 1255 1774 1132 178 1329 1062 1832 1524 449 1562 1211 129 1380 1676 973 1381 1271 1244 1929 120 1301 984 1662 919 333 1731 1434 1535 1864 1440 1459 1332 1308 1132 1635 2682 2065 1273 666 1213 1324 1536 1233 1685 1295 1598 6755 1054.8200000000 117 6755 5 5 1053.5100000000 1055.5300000000 2.0200000000 20 9076 1.0000000000 1 1 1054.8200000000 61.8000000000 5 40 61.8000000000 False False 63 73 55 59 59 6756 1057.7400000000 117 6756 36 33 1056.7200000000 1058.7600000000 2.0400000000 20 9082 1.0000000000 1 1 1057.7400000000 98.8787878787 33 100 98.8787878787 False False 56 82 84 62 164 75 80 112 90 118 84 65 109 66 138 51 59 100 95 132 109 80 208 92 79 89 109 84 140 63 115 78 195 6757 1061.7200000000 117 6757 93 89 1060.4900000000 1062.5100000000 2.0200000000 21 29 4.8333333333 4 6 1061.2000000000 1287.8780556599 89 100 714.5056179775 False False 191 605 70 560 62 340 860 987 5470 57 593 228 57 628 982 669 169 172 671 168 828 886 666 128 5503 186 567 414 234 5821 472 520 671 775 548 65 688 354 881 787 286 120 466 214 127 154 591 118 592 203 156 273 660 405 289 105 598 891 520 711 739 753 112 309 163 284 119 105 116 352 451 534 157 522 540 4138 754 542 7472 963 322 1053 83 65 63 70 179 126 493 6758 1066.0400000000 117 6758 100 89 1064.3800000000 1066.8700000000 2.4900000000 21 9081 1.0000000000 1 1 1066.0400000000 205.9887640449 89 100 205.9887640449 False False 184 115 132 104 152 276 207 234 282 386 173 311 215 288 158 201 244 311 301 286 197 142 242 281 206 96 352 366 62 56 300 245 74 258 63 75 193 105 193 342 285 174 182 214 351 164 148 309 226 139 106 124 407 295 329 111 127 111 148 232 185 142 127 178 287 146 118 156 320 230 136 209 114 88 328 102 213 179 208 498 306 93 99 308 154 222 105 296 196 6759 1077.5000000000 117 6759 88 66 1074.6300000000 1080.2000000000 5.5700000000 24 9080 1.0000000000 1 1 1077.5000000000 393.5000000000 66 100 393.5000000000 False False 615 486 167 154 71 2624 380 346 130 90 114 139 88 214 57 3398 184 213 413 539 363 454 459 460 510 320 93 936 218 891 192 697 127 113 532 486 160 94 289 441 74 75 845 231 82 115 119 393 59 191 455 509 369 203 2320 116 220 67 142 147 91 208 72 54 254 303 6760 1087.8600000000 117 6760 251 94 1083.5400000000 1093.4200000000 9.8800000000 27 77 4.0000000000 1 1 1087.8600000000 2795.4574468085 94 100 2795.4574468085 False False 2131 1464 1055 1446 1215 2098 587 2342 1470 28696 2145 2383 968 2605 438 1165 1714 1791 3619 2310 2227 1419 2156 3837 3067 169 14169 5021 1339 352 1117 16557 1584 4598 692 1657 3478 1170 2367 1455 5768 2604 2637 740 2818 4627 1566 111 1911 2521 315 183 1240 3091 3025 2609 1505 1340 424 118 1611 1518 1981 398 883 1062 2209 95 420 911 5049 1242 88 932 1648 1365 1540 912 314 1901 14502 2273 636 35566 2168 378 1754 1516 1510 2080 682 2150 1283 970 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 6761 1103.7000000000 117 6761 94 94 1103.0200000000 1104.1300000000 1.1100000000 30 82 1.0000000000 14 28 1103.6900000000 359.3646838804 94 100 1104.7340425531 False False 937 977 564 644 541 1582 790 705 1339 1484 835 808 420 1524 883 2009 1541 821 768 1327 1488 1167 908 1102 607 1790 963 586 777 697 1631 1383 1760 543 1158 462 200 1124 1093 989 267 1845 308 1439 758 1051 957 1403 2160 611 505 1428 782 249 581 794 1060 942 1108 1735 566 1222 169 1468 1566 2000 1590 1639 674 646 999 887 1486 1042 1736 894 1720 2557 1972 1857 1051 1041 1073 2024 1705 758 1104 308 883 1396 1537 383 611 2371 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 6762 1112.5800000000 117 6762 16 15 1110.7900000000 1113.7000000000 2.9100000000 32 92 0.5555555555 12 18 1111.4800000000 428.7229248958 15 100 224.2666666666 False False 69 719 66 142 65 304 354 93 127 130 54 299 69 684 189 6763 1119.6500000000 117 6763 21 19 1118.4000000000 1120.7000000000 2.3000000000 34 6857 0.2857142857 1 7 1119.6500000000 248.7756377081 19 100 194.6315789473 False False 79 55 167 886 133 52 338 363 92 83 73 70 68 69 77 80 223 705 85 6764 1123.2600000000 117 6764 36 32 1121.7300000000 1125.1300000000 3.4000000000 34 6820 3.0000000000 1 1 1123.2600000000 138.2812500000 32 67 138.2812500000 False False 101 71 135 279 94 263 93 77 114 80 107 73 145 233 178 177 91 144 135 207 60 326 69 205 192 67 69 57 146 190 78 169 6765 1127.6700000000 117 6765 7 7 1127.2700000000 1128.1300000000 0.8600000000 35 9084 1.0000000000 1 1 1127.6700000000 79.0000000000 7 20 79.0000000000 False False 71 61 179 56 59 62 65 6766 1131.4700000000 117 6766 97 92 1130.6100000000 1133.1000000000 2.4900000000 36 6469 0.7500000000 13 20 1131.4700000000 248.4190028553 92 100 798.1847826086 False False 981 846 879 136 676 1237 576 241 411 1292 333 1039 709 1253 640 438 115 167 279 449 1217 883 133 176 1946 1470 106 731 1169 1747 1509 704 71 743 1346 143 785 539 666 133 542 185 1680 308 138 408 1561 1147 336 1165 1363 262 173 248 1186 859 1541 1670 208 430 349 1286 707 992 1135 1574 1844 751 214 656 1329 768 598 915 790 880 666 622 1548 838 157 318 567 2615 1072 386 536 235 1237 111 406 3007 6767 1142.7300000000 117 6767 66 61 1141.7400000000 1144.1000000000 2.3600000000 39 9083 1.0000000000 1 1 1142.7300000000 84.3934426229 61 100 84.3934426229 False False 60 63 101 62 75 61 96 59 225 102 66 56 94 91 128 54 65 95 73 80 64 93 101 70 73 162 102 61 95 60 59 91 89 65 86 79 110 109 138 67 84 76 80 67 115 65 57 56 71 79 111 82 50 117 83 84 86 73 68 91 73 6768 1146.2100000000 117 6768 89 89 1145.0300000000 1146.6900000000 1.6600000000 40 9069 1.0000000000 1 1 1146.2100000000 236.5505617977 89 100 236.5505617977 False False 147 133 339 267 207 177 122 368 500 650 322 170 197 262 191 173 250 203 209 364 288 221 213 282 246 325 600 133 123 97 284 169 326 241 211 270 117 175 136 281 180 304 178 194 366 264 89 285 182 65 171 596 275 193 93 188 201 195 260 314 194 175 127 141 215 217 317 156 291 163 190 169 286 185 209 488 238 261 307 172 149 122 226 258 274 165 255 313 208 6769 1150.0200000000 117 6769 17 17 1149.0700000000 1150.6400000000 1.5700000000 40 9070 1.0000000000 1 1 1150.0200000000 75.9411764705 17 40 75.9411764705 False False 89 78 60 67 61 74 75 75 69 104 65 68 99 72 94 63 78 6770 1157.3900000000 117 6770 54 33 1155.8600000000 1158.5200000000 2.6600000000 41 9068 1.0000000000 1 1 1157.3900000000 95.2424242424 33 83 95.2424242424 False False 64 107 75 80 85 65 81 100 130 118 113 196 80 70 108 63 77 128 69 57 133 115 72 115 75 55 85 75 115 96 121 142 78 6771 1163.0800000000 117 6771 134 87 1161.2700000000 1165.0400000000 3.7700000000 43 7025 0.7777777777 4 9 1163.1300000000 6923.0342287297 87 100 898.7241379310 False False 74 144 105 160 235 73 133 168 93 21417 62 179 95 66 96 63 56 206 112 63 89 76 223 171 178 80 15268 120 111 94 6462 117 240 215 325 148 68 174 139 215 55 174 60 262 126 63 72 194 62 147 201 142 141 113 197 62 182 77 162 95 224 83 90 78 109 108 98 115 157 87 128 69 70 166 13992 106 103 10717 148 123 168 81 68 113 88 104 96 6772 1170.0700000000 117 6772 23 19 1168.6700000000 1171.2600000000 2.5900000000 46 7355 0.2000000000 8 10 1169.9600000000 104.3301055510 19 83 79.4736842105 False False 61 77 65 65 79 74 88 62 57 95 118 111 138 110 73 55 58 73 51 6773 1175.2700000000 117 6773 17 15 1174.3800000000 1175.7400000000 1.3600000000 48 9072 1.0000000000 1 1 1175.2700000000 77.5333333333 15 67 77.5333333333 False False 55 72 74 76 90 73 56 74 69 55 72 70 61 149 117 6774 1178.3000000000 117 6774 36 35 1177.0100000000 1179.2700000000 2.2600000000 49 116 3.0000000000 1 7 1178.0900000000 745.4736197975 35 100 1078.7142857142 False False 2084 57 186 1187 2296 271 68 2018 702 230 345 1256 94 1623 1729 1356 197 2477 2294 2153 1967 1583 139 2151 1584 798 590 161 1678 2436 125 277 1016 443 184 6775 1187.7200000000 117 6775 35 30 1185.2300000000 1188.9400000000 3.7100000000 51 9071 1.0000000000 1 1 1187.7200000000 92.8000000000 30 80 92.8000000000 False False 303 112 69 52 82 62 69 151 77 218 82 77 96 53 58 56 58 62 70 56 63 66 67 108 299 53 62 63 61 79 6776 1192.4500000000 117 6776 16 15 1191.6200000000 1192.9200000000 1.3000000000 52 161 0.4166666666 5 12 1192.3400000000 332.6320328056 15 33 178.3333333333 False False 205 154 74 474 96 154 154 222 131 146 215 175 196 201 78 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 6777 1197.5700000000 117 6777 87 87 1196.3900000000 1198.9200000000 2.5300000000 53 139 0.7619047619 3 21 1197.5900000000 1518.0170575612 87 100 5236.4942528735 False False 7723 9452 7931 1646 839 15839 122 10130 11723 220 2841 1066 1221 8893 1913 7930 4316 959 1669 8315 5372 9991 4509 11236 2904 136 3488 3340 203 4605 228 12449 3572 4811 6129 7116 4492 11331 8634 5011 8659 1756 4900 3956 4115 3341 7323 11079 1169 1208 5023 2334 2444 10199 6030 7021 1768 6968 2317 5249 4478 5725 7645 202 915 9268 2402 9908 7020 14618 7486 4917 3082 12673 205 9179 307 15351 102 5070 1429 5179 2843 5067 1043 1211 7086 6778 1202.2000000000 117 6778 9 9 1202.0000000000 1202.5800000000 0.5800000000 55 9073 1.0000000000 1 1 1202.2000000000 79.0000000000 9 33 79.0000000000 False False 58 55 61 52 57 158 92 71 107 6779 1206.1300000000 117 6779 95 92 1205.5300000000 1206.6500000000 1.1200000000 56 6051 2.3333333333 2 3 1206.1300000000 189.1161146045 92 100 368.9565217391 False False 329 232 308 377 460 405 149 207 213 242 263 759 222 304 306 76 278 704 295 689 448 376 503 370 198 363 376 393 453 390 508 204 297 568 277 352 168 411 66 226 550 540 297 548 561 352 272 112 556 517 306 255 379 537 468 432 106 341 486 234 407 352 199 155 417 245 507 243 294 240 228 469 61 384 399 388 589 681 253 555 111 297 950 476 447 518 347 453 301 606 257 501 6780 1210.7100000000 117 6780 10 9 1210.4000000000 1211.7200000000 1.3200000000 56 9074 1.0000000000 2 2 1210.6200000000 100.0000000000 9 100 186.5555555555 False False 80 138 56 136 158 60 67 499 485 6781 1225.1800000000 117 6781 107 72 1224.1700000000 1229.9600000000 5.7900000000 61 9075 1.0000000000 1 1 1225.1800000000 271.7500000000 72 100 271.7500000000 False False 247 250 128 70 163 204 334 2070 74 214 149 178 64 98 279 168 366 87 56 107 1242 118 104 139 2044 271 106 103 133 158 110 106 195 195 69 101 98 107 59 207 181 117 96 123 151 105 64 138 130 140 122 183 338 263 238 311 236 213 89 372 242 239 3369 325 89 69 146 54 174 111 71 96 aa3e2af0-ab7a-4a1e-a391-199c049d7162 Butyric acid, 4-hydroxy- Acid (Hydroxy) M000428 101 DL- C4H8O3 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) 591-81-1 ChEBI:30830 C00989 9fdfbe4a-c9ed-4cb3-9bbe-e8097648209d Butanoic acid, 4-hydroxy- (2TMS) A126002 101 C10H24O3Si2 55133-95-4 True False False 1 6782 1232.1800000000 117 6782 41 41 1231.7500000000 1233.1300000000 1.3800000000 64 6848 1.0000000000 1 6 1232.1700000000 1520.1357132172 41 67 2416.3170731707 False False 1721 1519 1694 503 2638 3813 2254 1535 3222 2203 1186 467 4053 815 3752 2499 3826 2882 4019 3502 1463 2857 3387 4328 2962 1162 4932 2727 919 3327 4873 3386 577 3432 549 3497 2636 1019 1236 1258 439 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 6783 1236.7400000000 117 6783 94 94 1236.3800000000 1237.4000000000 1.0200000000 67 172 1.0000000000 1 26 1236.7100000000 21015.2609364686 94 100 88589.6702127660 False False 87184 105253 65339 68262 62097 122919 120770 117162 128157 101555 98212 113047 66235 122024 74749 119705 140368 78621 123728 107924 97507 80696 100876 92348 118681 87938 68150 100406 61601 59198 96626 73346 68961 74701 63221 87561 99550 61163 107841 63733 113630 113826 70215 82143 75886 119809 69693 89730 77788 73749 64417 58438 78150 104617 85876 118416 110521 64572 84535 58186 76654 95441 97535 104172 57787 105334 81006 55827 72670 106627 134047 83900 78206 78398 64769 72868 82877 92765 65811 71889 90222 82578 97205 132336 123975 80178 110551 76601 63157 65633 63709 110933 82938 67218 6784 1253.6200000000 117 6784 88 88 1252.9900000000 1254.6700000000 1.6800000000 71 187 1.0000000000 4 22 1253.6400000000 1640.5890386318 88 100 8093.6136363636 False False 4444 2204 1998 11685 9993 4187 10019 8998 3198 1152 19394 20709 9618 5871 9933 1733 2865 14889 18572 5834 6479 3241 10938 11829 15705 492 27667 3487 6467 1298 501 2741 12082 1303 4060 8719 2704 8178 2195 20500 3528 14969 2294 12658 30514 21426 4530 9251 9792 17214 25424 13753 17633 2317 8072 855 12998 6549 15562 1003 1426 1822 2821 6809 12494 6732 8883 2816 1844 2720 1797 3726 801 3421 320 5270 9547 970 5630 5740 5836 12506 3578 18943 2017 20765 13299 1481 6785 1259.3000000000 117 6785 95 94 1258.9900000000 1260.2300000000 1.2400000000 72 9000 1.0000000000 1 1 1259.3000000000 2554.0957446808 94 100 2554.0957446808 False False 1927 2762 2090 1418 1630 4031 2219 2821 4006 12515 723 2758 1029 3549 1592 3509 3200 1516 2352 4327 2487 2101 1433 2727 2215 2844 5220 2535 1622 884 3179 10875 1679 1712 1473 2037 1019 1837 1800 1660 2873 3603 1200 2382 1772 2451 675 2251 2623 1742 1551 1775 1229 1497 2518 2605 2936 863 2133 2004 944 3129 799 3177 1784 2711 2641 1833 864 2486 4165 1442 2425 2583 2072 1928 2320 3614 1606 1969 5878 2147 2180 12358 4100 816 2254 1829 1890 1139 2012 2872 1738 2384 6786 1261.7800000000 117 6786 100 94 1261.3000000000 1263.1200000000 1.8200000000 73 9001 1.0000000000 1 1 1261.7800000000 3740.7872340425 94 100 3740.7872340425 False False 1428 1394 1838 3672 1991 4021 6976 4622 3388 10857 5294 8868 2146 3918 2050 2956 3599 6680 5836 5255 5233 1246 6321 7254 4288 1696 6916 7225 1031 2111 3197 9238 3573 5035 1289 1757 1757 3218 2725 2071 6995 4323 3514 565 3541 8200 5954 243 3702 2095 2445 1536 4089 6917 5640 5880 945 5961 689 1375 4038 5749 2891 632 808 2777 1660 218 3526 2953 4694 3193 142 1541 1895 1529 3604 3718 995 3923 7905 6687 6846 7371 5535 2351 1697 2503 4046 4971 1251 6440 3573 1393 6787 1267.6300000000 117 6787 14 12 1266.8800000000 1268.8800000000 2.0000000000 75 252 2.5000000000 1 2 1267.2200000000 140.7573239419 12 100 87.1666666666 False False 118 54 106 61 55 86 210 57 56 63 70 110 6788 1271.7300000000 117 6788 6 6 1271.4000000000 1271.8700000000 0.4700000000 76 260 0.8000000000 4 5 1271.7700000000 126.9934919361 6 100 114.6666666666 False False 113 70 86 185 131 103 6789 1275.8000000000 117 6789 98 85 1274.6400000000 1278.8800000000 4.2400000000 77 8998 1.0000000000 1 1 1275.8000000000 183.2235294117 85 100 183.2235294117 False False 181 147 90 170 132 285 302 204 167 1083 70 105 179 131 264 195 132 170 62 69 147 102 141 192 159 590 66 118 74 119 624 144 69 123 134 161 95 222 146 216 270 69 71 218 301 111 132 168 109 75 70 86 55 208 225 118 114 164 127 182 81 154 198 77 57 240 265 57 112 214 80 74 100 139 731 123 83 1027 145 229 159 163 68 156 189 6790 1281.8600000000 117 6790 65 58 1281.1900000000 1282.4300000000 1.2400000000 79 8999 1.0000000000 1 1 1281.8600000000 106.4827586206 58 100 106.4827586206 False False 89 74 92 56 279 125 62 123 104 106 67 66 66 103 128 131 143 133 77 120 74 124 82 96 187 70 101 56 112 122 76 82 100 64 65 151 108 75 71 121 57 90 83 63 90 390 132 119 74 78 122 195 72 181 88 59 85 117 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 6791 1290.8700000000 117 6791 88 88 1290.3400000000 1291.6700000000 1.3300000000 83 239 1.0000000000 1 9 1290.8400000000 2110.8699244953 88 100 6616.5113636363 False False 6117 4321 2268 7601 3782 5041 3207 8056 4743 6431 10197 11037 7904 4722 3392 2137 4369 8689 16440 8463 6150 2690 7441 9320 23854 3582 16016 3914 1671 1978 3081 3081 14881 1034 5727 13113 4250 5973 4023 25754 6301 13390 1967 14424 16320 9730 3459 6642 3119 8030 15373 13350 15504 4828 5100 920 7483 6170 9113 1255 1913 2237 5547 2663 3855 11131 3749 3313 4457 3775 2429 2995 691 3641 2079 7618 2832 4968 5327 1469 4190 11655 4607 10378 1810 18088 4478 1430 6792 1296.3700000000 117 6792 43 42 1295.9200000000 1297.2700000000 1.3500000000 85 318 10.0000000000 1 1 1296.3700000000 744.5476190476 42 100 744.5476190476 False False 1792 84 200 193 65 836 2036 307 1717 660 191 308 1688 1370 81 1622 58 1081 191 2267 1031 1474 1462 807 116 1525 1488 666 554 124 1374 1332 411 80 110 90 122 471 697 270 136 184 6793 1302.2700000000 117 6793 103 89 1300.3900000000 1303.4900000000 3.1000000000 89 359 6.0000000000 1 1 1302.2700000000 807.6741573033 89 100 807.6741573033 False False 168 134 206 794 207 211 204 326 168 11632 717 920 493 359 228 64 221 828 506 773 529 127 369 445 702 6584 738 180 210 383 5893 245 713 224 254 681 260 176 197 1024 623 912 306 788 757 688 206 394 579 71 871 870 612 540 155 395 392 470 292 679 152 274 211 158 459 240 325 226 276 311 394 539 488 506 94 4827 346 429 7999 392 250 171 531 471 705 398 671 239 108 6794 1309.9300000000 117 6794 88 88 1309.4900000000 1310.3100000000 0.8200000000 90 275 0.8750000000 8 16 1309.9300000000 191.8305570097 88 100 556.8295454545 False False 852 864 601 731 293 816 354 669 1076 710 186 429 152 472 265 1012 1113 455 434 912 1128 395 473 436 277 569 253 950 231 547 448 775 408 587 1276 299 623 479 512 274 900 224 283 372 238 115 408 557 181 494 281 416 365 733 281 706 564 1087 703 790 504 524 726 196 265 1301 294 790 829 875 720 353 493 1014 357 840 450 709 1100 148 697 272 608 186 197 288 347 884 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 6795 1320.2800000000 117 6795 88 88 1319.9500000000 1320.5600000000 0.6100000000 95 289 1.0000000000 5 24 1320.3000000000 1374.7638491077 88 100 3741.0909090909 False False 2564 1986 2291 6274 3639 4904 4770 7040 5653 1613 6049 9121 3505 2140 3238 5153 6438 6254 6734 3216 5197 936 5494 5949 4928 1418 7045 4131 2588 1953 1005 1379 3440 3353 6069 3824 1630 4194 1779 4986 2003 2592 821 3079 8882 4371 1467 5186 2215 5021 9002 3671 4018 2252 4273 3158 5664 5599 6656 4387 2331 1264 2466 4256 5292 3413 4064 3203 2057 2281 1475 1472 2589 2778 1228 2525 4156 1730 2860 1936 4023 3932 1623 4823 1018 4780 3039 4405 6796 1333.0600000000 117 6796 43 40 1332.4600000000 1333.8100000000 1.3500000000 102 8995 1.0000000000 1 1 1333.0600000000 80.2500000000 40 100 80.2500000000 False False 63 77 68 58 61 64 87 105 63 104 89 70 144 88 136 58 137 113 60 57 85 71 96 62 59 62 76 115 81 56 61 68 87 63 82 91 82 61 72 78 6797 1335.6700000000 117 6797 5 5 1335.5800000000 1335.7100000000 0.1300000000 103 404 0.8923076923 18 65 1335.6200000000 1064.2349156007 5 100 3011.8000000000 False False 4356 3121 2618 1668 3296 6798 1338.2100000000 117 6798 29 25 1337.1300000000 1339.2400000000 2.1100000000 104 8996 1.0000000000 1 1 1338.2100000000 84.0400000000 25 67 84.0400000000 False False 87 69 55 119 100 76 68 75 61 88 103 132 77 75 64 75 92 64 103 65 84 116 118 68 67 6799 1342.6400000000 117 6799 16 16 1342.0900000000 1343.0200000000 0.9300000000 107 8997 1.0000000000 1 1 1342.6400000000 97.3125000000 16 100 97.3125000000 False False 92 74 90 117 58 64 81 78 78 119 107 105 82 57 248 107 6800 1346.3000000000 117 6800 76 70 1345.8300000000 1347.1000000000 1.2700000000 110 387 0.5000000000 4 8 1346.3000000000 122.3719195436 70 100 204.3428571428 False False 137 253 591 150 389 571 513 172 107 176 414 135 201 70 62 167 204 112 89 111 401 307 59 129 160 67 354 123 113 161 123 210 73 115 175 151 69 417 92 162 55 205 86 189 121 162 113 101 780 99 294 318 156 431 896 270 198 161 129 105 129 125 94 59 214 135 107 77 268 142 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 6801 1351.0300000000 117 6801 77 76 1350.0300000000 1351.6000000000 1.5700000000 111 5319 0.7500000000 8 12 1351.0200000000 153.0724103564 76 100 499.1710526315 False False 260 106 89 860 341 696 217 303 2129 983 1426 80 602 54 772 546 76 101 340 436 231 559 281 1067 186 335 282 208 525 73 326 719 330 306 288 900 897 265 696 1319 2716 157 155 514 1098 1215 594 733 82 950 188 732 106 1477 193 469 320 70 421 192 198 187 52 115 65 362 622 473 158 556 270 1209 180 406 292 200 6802 1355.4200000000 117 6802 5 5 1354.7400000000 1355.6500000000 0.9100000000 114 439 0.7857142857 12 14 1355.4300000000 107.3070482098 5 100 310.8000000000 False False 500 247 235 103 469 6803 1360.5900000000 117 6803 94 94 1359.4300000000 1361.8800000000 2.4500000000 115 8994 1.0000000000 1 1 1360.5900000000 394.3191489361 94 100 394.3191489361 False False 130 604 293 235 94 146 769 678 631 1445 447 429 290 596 94 708 736 290 750 198 560 76 267 511 793 69 571 459 211 171 153 928 336 258 375 224 525 95 626 404 290 299 383 105 323 109 267 380 151 217 310 181 466 125 406 175 613 467 173 209 262 549 487 592 124 696 300 242 383 532 702 85 301 131 394 464 228 195 386 196 675 489 261 2785 286 228 615 112 313 154 308 198 325 244 6804 1364.8800000000 117 6804 82 79 1364.4200000000 1365.2500000000 0.8300000000 117 8991 1.0000000000 1 1 1364.8800000000 219.7594936708 79 100 219.7594936708 False False 166 126 85 382 137 198 129 270 244 317 493 301 149 100 67 170 418 492 353 223 114 237 209 294 384 186 80 92 122 338 62 163 258 146 121 115 478 130 304 55 224 471 282 86 214 147 343 469 475 397 126 121 76 326 196 397 68 132 112 141 400 86 160 95 93 116 91 178 285 239 216 130 150 414 210 215 67 541 164 6805 1368.8200000000 117 6805 84 83 1368.4800000000 1369.2000000000 0.7200000000 118 8990 1.0000000000 1 1 1368.8200000000 519.0240963855 83 100 519.0240963855 False False 305 314 386 621 519 816 1226 719 596 797 632 516 291 317 260 382 610 735 536 497 216 615 643 779 1007 347 453 230 433 548 342 332 823 245 405 203 1059 184 888 149 535 1071 618 154 535 785 619 973 594 586 307 288 202 502 489 740 272 300 176 218 282 1236 695 279 606 216 389 342 149 157 564 572 2634 618 124 340 554 332 487 156 809 345 253 6806 1371.7600000000 117 6806 44 42 1371.1100000000 1372.1000000000 0.9900000000 118 8993 1.0000000000 1 1 1371.7600000000 87.5000000000 42 83 87.5000000000 False False 79 53 77 110 149 104 74 93 70 77 128 209 105 71 125 103 69 53 88 55 136 72 93 85 82 55 62 99 77 79 92 71 67 69 100 57 75 75 83 93 75 86 6807 1376.4000000000 117 6807 91 88 1375.1800000000 1376.8000000000 1.6200000000 119 8992 1.0000000000 1 2 1376.4000000000 156.2345156858 88 100 825.8295454545 False False 895 763 292 1084 379 201 496 536 244 1324 2908 1067 2646 249 545 228 301 823 1372 445 354 596 878 479 2199 919 1604 793 161 152 901 481 1205 238 885 1694 1004 814 941 2634 296 1434 432 1684 1866 3183 405 417 407 1018 1464 1366 1898 722 1129 264 831 369 1569 143 486 110 262 359 256 407 462 264 776 529 552 294 185 440 624 427 241 2187 262 272 570 1433 781 1522 323 1456 241 325 6808 1381.7100000000 117 6808 5 5 1381.2600000000 1381.8200000000 0.5600000000 121 7789 1.0000000000 1 2 1382.3600000000 197.4089835270 5 100 458.0000000000 False False 597 430 409 259 595 6809 1391.2100000000 117 6809 83 82 1390.0900000000 1391.7600000000 1.6700000000 125 477 0.8400000000 7 25 1391.2200000000 488.1119891329 82 100 926.0487804878 False False 807 1446 601 896 410 856 934 1188 255 962 756 396 1780 399 89 2037 986 659 1297 2620 1028 1338 831 798 205 828 2006 497 124 1042 812 2615 594 821 1297 1444 1035 2038 481 853 676 1294 647 1299 778 206 504 901 832 745 1958 637 85 728 2571 571 60 583 654 1872 363 1397 512 607 1352 1110 735 1360 75 1246 113 1180 296 1533 2235 650 805 779 668 671 422 165 6810 1395.3900000000 117 6810 5 5 1395.0500000000 1395.8600000000 0.8100000000 127 471 1.0000000000 1 2 1395.3200000000 400.5640314719 5 100 434.6000000000 False False 583 432 240 332 586 6811 1401.5100000000 117 6811 83 77 1400.8600000000 1402.0900000000 1.2300000000 128 8989 1.0000000000 1 1 1401.5100000000 138.8441558441 77 100 138.8441558441 False False 71 147 59 158 212 193 90 126 206 188 103 166 118 144 128 93 179 94 96 80 218 216 137 154 72 62 190 178 152 178 76 118 245 164 119 79 213 269 205 92 81 136 238 118 92 162 60 229 135 126 156 257 79 74 141 192 70 143 107 105 101 94 90 146 87 87 234 135 131 175 95 85 165 86 133 73 285 6812 1406.4000000000 117 6812 72 69 1405.9300000000 1406.8800000000 0.9500000000 130 449 4.0000000000 1 1 1406.4000000000 256.4782608695 69 100 256.4782608695 False False 137 269 205 443 209 331 240 321 99 1141 178 100 180 54 339 909 240 173 399 95 205 455 266 337 174 536 267 316 132 138 152 866 284 431 69 459 138 70 60 190 214 404 225 314 371 153 164 362 277 495 172 253 208 154 210 239 236 94 62 87 97 110 116 165 250 121 78 211 248 6813 1411.8900000000 117 6813 79 78 1411.5200000000 1412.4200000000 0.9000000000 132 521 0.9130434782 7 23 1411.8800000000 525.1355279549 78 100 1002.5256410256 False False 886 1758 690 881 474 782 71 1061 1154 1347 611 638 1717 589 90 1600 845 750 1010 2327 1320 1319 723 985 1143 1946 499 1042 918 2719 893 792 1340 1628 1438 1773 592 890 843 1572 994 1160 850 311 459 1184 900 999 1914 550 183 793 2097 1031 83 585 646 1549 63 464 1285 601 740 1454 1104 799 1053 1233 1177 1283 1889 832 847 1096 737 893 551 152 6814 1414.2600000000 117 6814 5 5 1413.8200000000 1414.4600000000 0.6400000000 133 8988 1.0000000000 1 1 1414.2600000000 236.8000000000 5 100 236.8000000000 False False 255 277 136 272 244 6815 1418.7300000000 117 6815 54 50 1418.1300000000 1419.2700000000 1.1400000000 135 8987 1.0000000000 1 1 1418.7300000000 112.7600000000 50 100 112.7600000000 False False 94 91 131 71 163 224 126 79 82 76 171 98 79 68 193 86 79 114 90 96 52 77 77 70 348 126 155 95 60 98 159 55 168 95 85 99 157 151 91 99 162 79 124 150 97 86 124 92 107 89 6816 1421.9900000000 117 6816 88 88 1421.4900000000 1423.3900000000 1.9000000000 136 515 0.8333333333 3 18 1421.9600000000 1905.1317649137 88 100 5113.8636363636 False False 6069 6127 4072 3672 2176 9769 857 8537 9147 2684 2915 1865 2476 3937 3887 4197 4928 1311 3884 10160 9140 2098 8402 6693 7514 1845 5056 7326 423 2671 1454 5279 11120 2441 9500 8389 5766 7959 7736 12795 7723 5032 3075 8800 5589 4291 3334 5277 2243 3265 7838 4392 2623 9432 6543 3820 3599 9934 3609 3221 2843 4971 9910 885 3483 7964 3125 7180 6047 9172 4486 4606 2616 6397 1178 8930 431 2534 11419 537 7110 3246 5319 2830 2579 3061 3416 3828 6817 1428.4300000000 117 6817 28 26 1426.7600000000 1428.9000000000 2.1400000000 138 9015 1.0000000000 1 1 1428.4300000000 128.3076923076 26 100 128.3076923076 False False 319 69 76 77 97 522 86 207 148 68 70 65 74 63 90 196 80 90 95 66 94 59 61 95 227 242 6818 1431.5500000000 117 6818 67 64 1431.0800000000 1432.1200000000 1.0400000000 139 9014 1.0000000000 1 1 1431.5500000000 160.5625000000 64 100 160.5625000000 False False 93 80 315 137 124 248 244 146 175 232 170 61 111 210 231 148 193 179 208 149 178 140 104 53 148 134 98 148 82 87 148 191 88 178 122 194 115 262 201 217 141 63 98 224 228 320 93 109 248 177 67 132 121 98 201 156 443 173 102 187 73 91 290 99 6819 1437.5300000000 117 6819 17 14 1436.3700000000 1438.2100000000 1.8400000000 141 7036 0.8333333333 4 12 1436.6000000000 1171.1978533729 14 100 2042.5714285714 False False 127 3260 84 1484 167 1411 147 81 83 18418 443 2693 96 102 6820 1440.2000000000 117 6820 6 6 1439.8700000000 1440.2800000000 0.4100000000 143 9013 1.0000000000 1 2 1440.2000000000 157.5758642313 6 100 568.3333333333 False False 904 461 430 745 813 57 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 6821 1445.0000000000 117 6821 11 11 1444.6300000000 1445.7400000000 1.1100000000 144 497 0.8684210526 2 38 1445.6500000000 9216.2789116432 11 100 11693.1818181818 False False 14030 79 6190 5916 91 64 98 101 90304 11660 92 6822 1450.2200000000 117 6822 8 7 1449.3800000000 1450.6100000000 1.2300000000 146 6518 1.0000000000 1 2 1450.2300000000 111.7385325671 7 100 159.7142857142 False False 253 112 119 126 205 217 86 6823 1452.5600000000 117 6823 7 5 1452.1700000000 1452.7400000000 0.5700000000 147 9012 1.0000000000 1 1 1452.5600000000 75.6000000000 5 33 75.6000000000 False False 65 86 56 79 92 6824 1455.3300000000 117 6824 95 94 1454.7700000000 1456.1600000000 1.3900000000 149 9011 1.0000000000 1 1 1455.3300000000 608.6489361702 94 100 608.6489361702 False False 629 622 590 624 537 1125 589 873 1187 811 490 888 555 505 445 496 631 696 682 721 614 492 742 796 845 319 493 891 623 450 369 403 740 871 419 594 758 339 620 486 1122 547 719 427 768 725 509 258 466 766 433 255 584 777 719 663 600 661 382 260 606 534 789 434 613 548 588 250 463 583 827 499 282 855 605 700 679 289 297 1158 1037 789 562 605 887 483 518 535 487 453 363 686 579 429 6825 1462.6700000000 117 6825 88 88 1462.1400000000 1464.1100000000 1.9700000000 150 553 3.5384615384 1 13 1462.9100000000 67217.4805713478 88 100 18578.1704545455 False False 3300 8848 115990 36954 36592 140821 1267 8135 132174 1497 10190 24104 1560 4935 57470 1197 23351 31186 2637 4287 18079 3621 7112 10623 61035 1112 12003 15179 692 32328 1047 3738 34757 780 23652 26051 2386 3930 9892 56267 10250 26304 2371 31113 13692 8340 3053 5588 29552 21068 15160 2318 1993 13164 3160 842 25634 19497 29132 2571 53485 1780 10722 1027 43288 5516 43603 89469 11485 6322 3113 3797 520 5943 1139 4207 1268 1613 4867 799 10130 2486 2976 7192 2758 2747 75971 1075 6826 1466.2000000000 117 6826 80 80 1465.9000000000 1466.6700000000 0.7700000000 151 9009 1.0000000000 1 1 1466.2000000000 1150.9125000000 80 100 1150.9125000000 False False 2196 2767 162 398 211 162 233 1290 634 233 199 552 182 1524 1939 382 523 2056 1766 510 835 682 137 221 1777 109 2076 4513 497 1015 2234 300 1270 862 1336 259 2413 222 459 653 114 765 2308 111 216 353 454 448 1626 554 999 269 1448 514 798 2297 1414 2160 83 204 3201 81 1961 3356 2286 2148 1001 503 11232 2227 366 2490 180 753 187 1236 406 345 92 1098 6827 1468.7600000000 117 6827 7 7 1468.5000000000 1468.9900000000 0.4900000000 153 9010 1.0000000000 1 1 1468.7600000000 183.8571428571 7 67 183.8571428571 False False 80 370 75 276 191 129 166 6828 1477.3500000000 117 6828 88 88 1476.7600000000 1478.3400000000 1.5800000000 156 736 0.8803418803 4 117 1477.3100000000 15551.7484306863 88 100 39604.4659090909 False False 94110 50281 48820 23835 9879 103123 2159 49451 73936 16186 30780 11387 7194 120320 9731 43878 42774 11630 24712 121565 49914 88824 32887 30915 16018 10234 33619 48291 2534 40545 10045 52531 27183 23840 66532 31344 78585 46802 35813 20418 47713 12725 53425 22556 36635 17299 89679 38188 6043 12332 57206 27886 22681 45327 27355 26269 15192 47774 17715 31721 33369 39348 46709 2223 9707 131542 14896 72307 40025 65186 61818 72115 17693 74872 10737 92699 2588 16393 108902 1467 52255 20474 75434 27860 42323 13881 10515 29509 6829 1482.7700000000 117 6829 67 63 1482.1400000000 1483.4500000000 1.3100000000 158 795 0.7058823529 14 34 1482.7800000000 978.2249809561 63 100 803.2222222222 False False 88 91 62 162 83 80 124 193 122 10042 153 244 106 92 65 185 177 63 162 149 152 194 7907 194 117 56 5680 163 79 157 73 265 150 140 186 140 130 143 193 166 134 82 106 149 149 202 91 115 110 98 82 66 7702 56 112 11831 86 60 104 144 131 158 107 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 6830 1490.6900000000 117 6830 83 83 1490.2800000000 1491.0200000000 0.7400000000 160 6823 1.0000000000 2 5 1490.6900000000 1427.7562416253 83 100 554.7710843373 False False 324 867 539 685 533 538 754 642 670 384 696 234 220 468 388 465 568 536 493 560 121 645 562 1509 385 448 543 356 270 1492 386 570 1429 242 439 737 2075 839 1202 94 1296 414 244 153 442 579 528 474 446 415 899 350 494 519 533 569 407 309 155 895 678 965 586 467 691 751 263 329 117 259 484 404 715 331 600 460 432 295 240 77 552 787 534 6831 1495.4500000000 117 6831 74 59 1494.6100000000 1496.2600000000 1.6500000000 161 9008 1.0000000000 1 1 1495.4500000000 89.9661016949 59 100 89.9661016949 False False 77 68 83 108 113 145 110 97 117 69 118 64 53 107 74 104 159 92 56 99 63 137 58 89 76 64 85 55 84 84 53 72 72 92 92 96 86 101 67 66 63 88 88 92 136 91 104 110 98 129 82 125 109 110 68 80 62 73 95 6832 1499.5400000000 117 6832 13 12 1498.8400000000 1500.1000000000 1.2600000000 162 9007 1.0000000000 1 1 1499.5400000000 73.0833333333 12 60 73.0833333333 False False 75 86 52 71 64 95 53 55 79 68 123 56 6833 1502.3000000000 117 6833 29 27 1501.0900000000 1503.0300000000 1.9400000000 162 6495 0.8421052631 12 19 1502.4600000000 994.5819291599 27 100 998.3333333333 False False 1845 1659 1207 2040 57 2055 65 287 755 61 1121 1038 892 1537 1049 56 1881 269 3771 74 85 59 60 86 855 2291 1800 6834 1509.3500000000 117 6834 85 78 1508.1200000000 1509.9400000000 1.8200000000 165 627 0.5384615384 1 26 1509.3400000000 2423.7347038009 78 100 567.1794871794 False False 198 269 112 245 84 70 66 75 202 1315 1759 87 589 51 1778 68 79 198 435 73 3639 134 1275 225 132 174 674 129 264 2129 246 358 248 2025 63 2293 160 2874 1118 1811 104 108 175 76 2273 510 2644 275 304 167 62 118 110 63 73 167 141 59 187 297 255 299 183 113 139 92 153 210 108 94 161 1876 171 2466 99 1875 132 177 6835 1514.8800000000 117 6835 32 26 1513.5300000000 1516.6700000000 3.1400000000 166 660 0.7551020408 47 49 1513.8300000000 144.6944486044 26 100 275.7692307692 False False 91 91 2136 61 72 68 1842 94 537 150 73 69 75 90 87 73 72 113 63 311 120 564 62 64 85 107 6836 1521.3800000000 117 6836 135 88 1520.1900000000 1524.9100000000 4.7200000000 170 696 12.0000000000 1 1 1521.3800000000 1054.3068181818 88 100 1054.3068181818 False False 251 314 477 804 447 456 345 578 753 19100 272 980 531 382 349 441 298 908 680 641 516 753 350 560 833 9103 704 472 216 256 6962 230 746 147 442 683 380 217 337 1084 278 747 179 619 350 547 225 193 369 782 645 514 375 326 271 196 531 640 805 210 356 300 392 385 591 402 572 593 211 449 495 247 118 521 5450 476 311 13688 763 283 517 621 250 489 135 759 453 152 6837 1528.1400000000 117 6837 88 88 1527.9000000000 1529.2200000000 1.3200000000 171 857 1.1666666666 1 6 1528.1400000000 2373.6520417783 88 100 4991.9431818181 False False 7278 8287 4017 4524 2516 7922 1927 6285 9422 4970 4385 2859 5418 3098 4037 5633 3694 4961 9225 7715 3553 5245 4944 8499 98 7757 5392 886 3140 179 5020 8564 2825 6311 7188 5076 4664 5740 12220 8620 5361 2834 8312 8359 4453 4609 4997 1963 3486 8432 3893 4430 7045 3535 3231 3776 7891 4903 2564 4526 3250 8339 1219 3171 11188 2490 82 8329 7923 6175 5651 5405 1723 9413 153 7936 1619 222 10275 1223 5040 3159 4497 4156 2755 4433 3294 3477 6838 1533.3600000000 117 6838 44 41 1533.0300000000 1535.0300000000 2.0000000000 172 9006 1.0000000000 1 1 1533.3600000000 150.2682926829 41 100 150.2682926829 False False 154 134 100 121 96 166 95 109 136 76 773 75 61 108 136 93 95 87 100 85 126 93 156 115 118 129 270 205 197 184 150 77 235 345 256 68 80 192 72 81 212 6839 1538.8600000000 117 6839 85 84 1538.5700000000 1540.2200000000 1.6500000000 174 9005 0.6666666666 1 3 1538.8800000000 140.4491535921 84 100 633.7261904761 False False 536 681 508 756 434 787 1077 1103 704 71 603 773 679 490 369 461 430 663 1059 914 697 321 979 735 843 1042 574 697 273 533 830 625 574 831 416 611 481 1167 550 761 247 668 925 618 277 780 370 586 916 900 663 666 547 561 567 639 762 571 261 268 555 900 452 1094 217 607 563 516 539 289 299 640 814 987 875 588 568 832 563 533 216 1010 442 704 6840 1545.1900000000 117 6840 88 88 1544.9400000000 1545.5000000000 0.5600000000 179 892 1.0000000000 1 32 1545.1800000000 1781.5559732546 88 100 4672.0795454545 False False 6584 6736 2844 4495 1614 4770 1213 4828 7136 18834 1779 3357 2136 2612 2434 4943 4860 3524 3981 7651 6520 1676 4003 3747 4219 15157 2791 5740 590 3009 9915 6185 5599 3629 4676 3794 4102 3725 3815 6063 5416 3374 1836 5431 2646 1434 2938 4330 910 2968 3159 3437 3764 4244 1945 3469 2978 5633 4034 2709 4175 2933 5590 749 2019 11943 1349 7048 7617 5320 6880 4408 1685 12572 12743 8228 1329 19887 9106 945 2612 2227 4455 1918 1725 3464 2345 3930 6841 1554.0400000000 117 6841 88 88 1552.7900000000 1554.5800000000 1.7900000000 184 820 0.9285714285 7 14 1554.1800000000 325.4891055465 88 100 772.3977272727 False False 631 646 354 1299 556 393 186 683 642 304 1146 1579 565 904 314 412 861 1774 1135 898 961 588 1098 572 765 495 997 910 516 650 176 417 1443 239 997 773 867 620 429 1362 951 829 721 2059 608 563 907 1075 490 864 1755 982 1032 599 890 408 836 406 1155 389 811 698 1153 329 528 832 480 706 1134 669 806 1344 286 887 405 635 443 254 981 317 314 1252 756 1546 508 1326 322 573 6842 1563.3800000000 117 6842 101 71 1562.1500000000 1565.3500000000 3.2000000000 187 6699 3.0000000000 1 1 1563.3800000000 236.9859154929 71 100 236.9859154929 False False 598 104 241 285 253 793 212 260 118 351 89 230 481 54 54 341 192 173 155 121 151 179 179 121 80 437 70 135 104 191 331 372 112 333 196 168 115 272 151 135 130 182 407 243 146 273 797 128 114 227 151 286 310 91 224 305 173 1138 404 100 277 78 143 58 68 99 94 160 237 177 669 6843 1567.9100000000 117 6843 35 35 1567.4000000000 1568.1500000000 0.7500000000 189 9004 1.0000000000 1 1 1567.9100000000 442.0285714285 35 100 442.0285714285 False False 457 563 233 434 1427 79 668 291 303 396 977 361 172 349 131 183 331 112 102 983 777 308 956 112 271 821 529 416 354 105 397 216 149 118 1390 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 6844 1571.5000000000 117 6844 88 88 1570.5500000000 1571.8100000000 1.2600000000 191 1052 0.9019607843 1 51 1571.5100000000 9445.5747249285 88 100 42520.9772727273 False False 26295 32250 67682 33798 70601 87974 11308 76493 136254 5273 51074 37803 75878 22305 61009 3489 13672 34623 156214 63800 31808 20505 75610 73347 52388 2756 75942 21834 4189 41242 2910 20011 56253 7889 19437 58196 26817 28762 20537 76460 26763 49933 13511 43415 78087 53348 14468 54234 80957 29158 79485 132205 101444 25212 28956 4258 27209 30624 39793 6544 38749 9936 22256 9858 75747 80913 47935 81013 21921 21470 21156 15402 1668 34588 2356 61459 7277 4513 36160 4849 25161 108229 38958 36350 11901 124246 89290 4193 6845 1575.9400000000 117 6845 7 7 1575.6500000000 1576.4200000000 0.7700000000 192 9003 1.0000000000 1 1 1575.9400000000 116.1428571428 7 40 116.1428571428 False False 58 236 238 60 78 79 64 6846 1580.7300000000 117 6846 6 5 1580.5700000000 1581.5200000000 0.9500000000 195 9002 0.5000000000 4 4 1580.6000000000 100.0000000000 5 100 131.2000000000 False False 96 183 114 143 120 6847 1583.6000000000 117 6847 40 38 1583.2200000000 1584.2800000000 1.0600000000 197 1034 3.3333333333 1 6 1583.6000000000 762.9449485333 38 100 853.0526315789 False False 1117 197 203 164 1066 1291 498 103 817 1742 358 482 1495 1457 732 766 234 1922 956 1468 2473 1197 62 1019 1390 1097 1905 158 1122 1263 69 156 174 268 728 843 1068 356 a6d1946c-187d-4b00-aca7-7d9430cf6331 NA160001 (classified unknown) A160001 101 C16H38O6Si4 True False False 1 6848 1588.1500000000 117 6848 84 83 1587.8100000000 1588.5800000000 0.7700000000 200 8093 0.2857142857 1 7 1588.1400000000 576.6764231652 83 100 584.6024096385 False False 625 88 719 383 479 1092 563 1060 1145 1128 439 822 564 520 177 123 381 1490 1115 183 453 926 1096 203 1309 111 317 459 635 179 274 177 167 548 620 104 311 138 173 303 177 1589 1352 455 862 449 466 1396 1319 1212 86 559 174 246 184 400 206 379 325 118 556 706 1207 454 749 95 702 557 322 130 766 906 808 1084 334 144 1133 755 904 256 1448 671 282 6849 1594.5500000000 117 6849 67 56 1593.3400000000 1595.5900000000 2.2500000000 204 9029 1.0000000000 1 1 1594.5500000000 121.6964285714 56 100 121.6964285714 False False 93 63 79 81 82 85 97 145 74 116 98 226 173 127 225 139 114 69 188 114 81 101 54 216 96 146 221 128 102 83 78 141 142 339 94 131 73 61 177 102 88 121 157 74 54 111 92 194 74 109 145 90 140 266 62 84 6850 1598.1200000000 117 6850 12 11 1596.5400000000 1598.8500000000 2.3100000000 205 9030 1.0000000000 1 1 1598.1200000000 84.9090909090 11 60 84.9090909090 False False 131 66 61 97 82 105 68 105 70 79 70 6851 1601.8000000000 117 6851 88 83 1600.3100000000 1603.6700000000 3.3600000000 206 948 7.0000000000 1 1 1601.8000000000 1182.5783132530 83 100 1182.5783132530 False False 469 384 149 230 124 514 347 831 137 1139 3945 137 3601 1257 293 115 211 4866 533 448 497 671 1744 4083 931 5708 200 99 73 625 342 1535 432 1947 289 946 388 6756 491 1014 338 2255 6333 3727 608 378 192 149 6007 3006 5971 449 602 261 254 548 301 173 379 494 227 1728 269 132 361 345 233 423 300 470 662 80 1267 970 388 377 1829 349 2804 237 3195 312 270 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 6852 1608.5600000000 117 6852 5 5 1608.3800000000 1608.6700000000 0.2900000000 208 915 0.7000000000 7 20 1608.3000000000 377.7075268618 5 100 805.6000000000 False False 1076 1583 571 335 463 6853 1613.1100000000 117 6853 85 78 1612.1300000000 1614.6700000000 2.5400000000 210 998 6.0000000000 1 1 1613.1100000000 1293.1538461538 78 100 1293.1538461538 False False 3609 281 112 337 272 123 792 274 66 1704 4398 932 535 770 6953 5368 114 679 660 214 1727 1975 329 459 88 107 918 632 656 1654 2618 501 197 1389 1496 439 1710 2410 2031 623 208 183 199 2213 5777 5586 362 384 643 250 89 563 565 66 75 691 124 6740 334 86 163 233 72 562 390 187 5059 456 167 528 263 4762 2922 1782 379 6665 248 738 6854 1619.2000000000 117 6854 75 69 1618.6100000000 1621.1600000000 2.5500000000 215 9031 0.6666666666 2 3 1619.1100000000 572.0095150010 69 100 183.4057971014 False False 165 94 306 68 133 63 114 212 385 299 174 148 345 468 202 116 99 189 118 365 101 288 143 73 87 71 245 135 192 128 77 79 434 136 225 111 334 270 164 92 120 289 378 317 407 72 103 398 77 366 78 130 73 188 64 105 101 100 115 104 132 126 127 76 309 89 180 515 68 6855 1629.0400000000 117 6855 59 59 1628.4100000000 1630.6600000000 2.2500000000 220 1259 0.8400000000 4 125 1629.1000000000 27517.4682233295 59 100 29284.3728813559 False False 50527 991 149 336 10763 9516 726 338 68603 76280 40579 9573 97718 88319 30650 2123 7725 327 95404 4940 805 221 2325 8107 39248 3275 18060 113566 57210 24868 4124 224 112090 75382 72615 1727 9404 8259 997 7673 112326 200 950 6769 1672 27409 5202 6480 85355 5062 426 2870 5227 72792 45605 41498 19605 118736 13827 6856 1634.4800000000 117 6856 75 57 1631.9800000000 1636.3500000000 4.3700000000 222 9023 1.0000000000 1 1 1634.4800000000 298.5964912280 57 100 298.5964912280 False False 178 85 80 93 83 101 2562 365 253 86 187 215 86 130 111 249 1519 310 92 79 1463 175 75 58 210 412 101 193 121 492 332 63 181 352 185 134 89 94 174 83 102 79 90 70 89 59 149 61 78 64 814 71 2924 59 77 216 167 6857 1641.7000000000 117 6857 90 75 1638.4500000000 1642.3600000000 3.9100000000 227 9024 1.0000000000 1 1 1641.7000000000 241.4666666666 75 100 241.4666666666 False False 388 454 199 97 339 293 192 546 454 107 144 143 405 115 175 466 161 86 126 99 152 344 106 141 149 156 227 124 317 412 118 216 266 66 242 382 224 143 95 156 96 170 153 198 104 191 424 149 371 243 115 307 209 130 847 555 421 283 298 244 164 430 190 512 240 257 335 187 79 171 233 66 202 122 389 6858 1645.4600000000 117 6858 83 82 1644.9200000000 1645.7600000000 0.8400000000 228 1367 7.5000000000 1 2 1645.4500000000 515.0281764852 82 100 1800.2439024390 False False 1338 1282 228 6530 367 120 780 138 363 2729 2540 7612 1192 701 1154 3234 3728 873 1057 1133 1034 686 4566 314 2299 1281 169 241 184 601 2358 2026 4154 894 956 1132 2578 591 3175 893 6375 2229 2606 743 590 710 10244 2684 2848 2260 2025 1073 9638 789 11181 189 532 842 162 683 930 746 371 1718 909 522 1126 463 70 1179 67 540 467 91 890 3430 1298 1653 947 3256 1194 119 6859 1650.0000000000 117 6859 94 80 1648.9500000000 1651.4300000000 2.4800000000 230 9025 1.0000000000 1 1 1650.0000000000 174.2500000000 80 100 174.2500000000 False False 280 145 136 69 264 109 221 253 599 71 79 147 89 175 128 65 200 323 137 145 179 150 138 375 196 113 117 294 117 161 144 159 178 176 159 98 234 164 107 91 154 154 83 158 197 60 292 190 184 142 124 116 155 136 102 92 149 62 78 477 210 152 188 158 140 63 225 433 262 73 623 278 108 137 180 74 84 210 71 181 6860 1654.7000000000 117 6860 88 88 1653.1900000000 1655.3400000000 2.1500000000 232 9026 1.0000000000 1 1 1654.7000000000 1455.6363636363 88 100 1455.6363636363 False False 932 841 839 2068 1148 814 1310 2455 1264 313 2923 2883 2256 1037 874 407 840 2247 3392 2256 1616 837 2541 2298 3050 233 3234 1196 838 497 168 1221 2267 795 1053 2164 805 833 684 4047 741 2480 630 1856 3722 2354 728 1913 883 1832 3203 3032 2060 770 1090 674 1706 1664 2330 173 464 578 649 723 1090 2479 617 870 752 949 1229 857 245 1460 191 2049 1811 340 2013 806 1102 2581 1263 1704 493 3595 1117 752 6861 1657.1200000000 117 6861 6 5 1656.5500000000 1657.2700000000 0.7200000000 233 9027 1.0000000000 1 1 1657.1200000000 87.0000000000 5 83 87.0000000000 False False 123 97 67 56 92 6862 1658.5000000000 117 6862 6 5 1658.0300000000 1659.1700000000 1.1400000000 234 9028 1.0000000000 1 1 1658.5000000000 125.2000000000 5 60 125.2000000000 False False 77 96 90 59 304 6863 1663.5600000000 117 6863 21 15 1662.9800000000 1664.8100000000 1.8300000000 236 1145 0.7777777777 1 63 1663.6800000000 18786.8461702220 15 100 19568.4000000000 False False 342 75596 86 83 83 50138 61 36377 65 83 65 68 52535 146 77798 6864 1666.8200000000 117 6864 78 78 1665.9700000000 1669.6700000000 3.7000000000 236 1137 0.5625000000 8 48 1666.8900000000 18468.7486578628 78 100 7633.6153846153 False False 2431 1714 286 639 528 170 866 2550 194 30228 40966 3077 2206 69 18788 724 725 3426 4577 5560 30469 197 41839 896 362 106 1010 9132 2695 21321 1102 4389 2366 25030 144 19413 1437 16923 49883 46723 2450 1946 943 437 43107 14388 41729 2238 4491 494 427 942 1224 122 992 2779 268 3003 1177 1870 1087 368 713 720 254 4117 74 236 1508 1460 1807 12065 1306 29309 1602 17089 1310 209 6865 1671.9200000000 117 6865 41 40 1671.3900000000 1672.6400000000 1.2500000000 237 9018 1.0000000000 1 1 1671.9200000000 111.0750000000 40 100 111.0750000000 False False 135 100 109 147 83 138 134 59 91 76 181 107 109 152 85 69 155 93 90 72 74 86 76 107 108 102 80 182 122 85 135 103 68 146 59 137 300 157 63 68 6866 1675.6600000000 117 6866 21 21 1675.3400000000 1676.1300000000 0.7900000000 239 6116 0.6000000000 1 5 1675.6800000000 130.0846667918 21 100 105.8095238095 False False 61 70 164 62 111 89 57 166 61 63 236 164 117 190 78 50 65 97 72 68 181 6867 1679.3800000000 117 6867 45 41 1678.5700000000 1680.2400000000 1.6700000000 241 9019 1.0000000000 1 1 1679.3800000000 172.1707317073 41 100 172.1707317073 False False 73 76 65 61 935 64 67 58 54 65 74 921 110 62 76 669 65 96 91 73 84 86 54 132 66 66 71 94 67 80 80 64 97 104 660 94 1075 118 81 61 70 6868 1683.1400000000 117 6868 84 83 1682.6800000000 1683.4600000000 0.7800000000 242 6123 3.0000000000 1 2 1683.1600000000 136.8924492083 83 100 416.2048192771 False False 297 445 307 366 236 341 208 617 532 565 487 517 330 201 90 271 487 682 754 559 351 430 640 745 1035 495 111 98 345 718 205 519 716 277 271 346 1101 261 639 147 479 896 668 186 578 142 344 994 696 478 365 389 147 338 614 564 144 184 107 293 214 205 908 88 375 417 319 258 144 121 405 695 139 540 112 472 557 463 366 176 771 263 189 6869 1686.2400000000 117 6869 15 15 1686.0100000000 1686.6700000000 0.6600000000 243 9020 1.0000000000 1 1 1686.2400000000 248.9333333333 15 100 248.9333333333 False False 138 754 77 427 85 370 67 59 70 55 591 190 650 87 114 6870 1688.9300000000 117 6870 26 26 1688.5700000000 1689.4800000000 0.9100000000 244 9022 1.0000000000 1 1 1688.9300000000 83.4615384615 26 83 83.4615384615 False False 56 70 101 60 83 92 108 62 69 54 78 53 61 114 69 116 82 71 122 67 75 131 90 138 53 95 6871 1691.9800000000 117 6871 20 18 1690.5000000000 1692.2900000000 1.7900000000 244 9021 1.0000000000 1 1 1691.9800000000 97.9444444444 18 83 97.9444444444 False False 67 68 92 125 92 115 122 65 90 169 79 70 61 67 62 149 207 63 6872 1695.8000000000 117 6872 7 7 1695.3200000000 1696.5000000000 1.1800000000 246 9016 1.0000000000 1 1 1695.8000000000 139.4285714285 7 67 139.4285714285 False False 123 139 78 99 349 79 109 6873 1700.0800000000 117 6873 108 91 1698.3800000000 1701.1900000000 2.8100000000 248 1550 3.0000000000 1 1 1700.0800000000 450.7252747252 91 100 450.7252747252 False False 227 135 164 354 243 302 686 211 165 3524 366 323 234 159 275 236 72 348 301 261 241 173 373 292 218 3198 256 269 665 130 2216 139 424 236 241 199 281 233 185 301 151 307 142 566 431 440 255 340 211 137 320 273 331 232 149 312 336 134 198 220 172 141 339 88 240 161 1018 130 219 329 280 277 183 304 347 312 244 2550 269 1004 4068 201 847 142 450 230 625 120 437 202 746 6874 1704.4300000000 117 6874 82 82 1704.0000000000 1705.0800000000 1.0800000000 250 8922 2.0000000000 1 1 1704.4300000000 755.7560975609 82 100 755.7560975609 False False 146 306 3806 443 2335 4111 315 553 8657 311 503 416 321 1486 236 548 470 428 387 355 666 494 721 883 370 165 1773 373 792 150 388 657 122 179 189 1096 137 750 156 188 436 321 208 566 1357 277 926 464 182 240 268 94 419 450 672 73 936 79 161 341 2709 607 693 578 231 308 245 144 511 83 501 183 512 210 417 459 236 145 188 584 7480 96 6875 1706.6200000000 117 6875 21 21 1705.9500000000 1706.8800000000 0.9300000000 250 9017 1.0000000000 1 1 1706.6200000000 145.8571428571 21 100 145.8571428571 False False 81 126 177 107 163 61 191 65 359 198 455 120 54 161 62 99 177 56 62 199 90 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 6876 1709.8600000000 117 6876 94 94 1709.5300000000 1710.5300000000 1.0000000000 251 1469 0.9791666666 4 48 1709.8600000000 3909.8529041759 94 100 9909.8191489361 False True 8191 12026 10326 10513 9067 13714 14732 14953 16839 2076 13071 16673 14079 8520 8268 4321 6232 13306 19926 18094 12367 6166 14322 13489 15690 2107 1634 18472 9600 8873 5089 1094 8367 13904 7452 9464 12988 7771 7812 9522 21630 8262 12530 3642 10591 19665 12774 989 5025 12086 9312 1090 12379 18830 15169 11684 11091 9311 5973 744 10796 12049 13510 5686 6597 3763 7905 923 10922 12424 20494 4651 829 12617 9871 7366 7650 5382 2855 11166 1471 15994 12945 2344 13766 8193 10153 14178 9934 9234 3849 20756 10401 6962 6877 1713.6800000000 117 6877 88 88 1713.3800000000 1713.9700000000 0.5900000000 252 1495 0.8181818181 1 33 1713.5800000000 33937.5384691692 88 100 3263.5454545454 False False 937 856 1163 374 903 1668 1010 1098 2236 51620 380 372 846 1037 835 339 357 539 1181 1454 621 949 950 934 1301 38415 1662 627 568 596 28453 931 1065 408 801 982 720 573 703 1594 583 866 475 843 488 486 753 1175 748 233 1998 1361 822 632 737 356 301 699 838 328 712 357 774 1326 1617 1753 312 1017 813 999 696 404 201 1058 38494 1361 594 57772 1849 1023 691 1187 917 219 542 1558 1658 508 6878 1718.1500000000 117 6878 23 23 1717.3800000000 1718.3700000000 0.9900000000 254 7227 1.5000000000 1 2 1718.1500000000 100.8915349948 23 83 108.9565217391 False False 56 86 86 126 72 89 218 57 100 118 65 70 134 65 69 90 95 151 127 129 55 170 278 6879 1722.6700000000 117 6879 89 85 1722.2600000000 1723.3600000000 1.1000000000 256 1419 5.6000000000 2 5 1722.6700000000 4072.5672842514 85 100 841.2823529411 False False 362 269 165 232 192 674 369 145 14529 81 270 746 129 511 609 283 181 935 160 214 320 302 964 6694 526 151 351 151 5297 86 613 275 386 421 194 399 255 899 345 466 91 1769 244 118 103 208 361 313 587 981 1575 281 327 361 201 134 404 354 120 107 476 372 594 210 290 211 341 177 84 85 281 128 4071 80 506 10970 130 408 176 639 105 152 1121 563 549 6880 1726.8800000000 117 6880 89 88 1726.4900000000 1727.5700000000 1.0800000000 257 6394 0.1333333333 1 30 1726.7000000000 2892.9759967871 88 100 1621.5454545454 False False 439 692 542 1558 497 645 706 1337 840 15629 1695 1959 1671 674 438 154 431 1724 1974 1055 1044 700 1431 1565 1718 11313 2289 790 465 269 8610 670 1506 316 680 1326 405 519 603 2616 390 1587 372 889 2458 1710 504 1174 517 1339 2472 1953 1140 587 757 228 1300 1073 1850 172 292 216 407 907 689 1245 162 558 614 500 556 429 108 763 11113 1129 611 17070 1168 621 740 1660 678 834 439 2268 672 280 6881 1731.2200000000 117 6881 54 53 1730.8600000000 1731.6100000000 0.7500000000 258 9043 1.0000000000 1 1 1731.2200000000 291.3396226415 53 100 291.3396226415 False False 180 314 313 203 390 93 509 373 397 290 164 306 268 565 557 492 238 253 254 436 63 357 373 238 236 731 198 363 318 516 212 282 175 259 252 306 288 164 115 148 133 315 325 263 237 196 289 369 72 360 63 156 474 6882 1733.3600000000 117 6882 7 7 1732.7900000000 1733.5900000000 0.8000000000 259 1805 0.7317073170 1 41 1733.3600000000 1088.6965667139 7 100 2304.4285714285 False False 4070 75 54 2435 2969 2178 4350 6883 1735.2000000000 117 6883 66 66 1734.8200000000 1735.5300000000 0.7100000000 259 9042 1.0000000000 1 1 1735.2000000000 238.1666666666 66 100 238.1666666666 False False 228 209 305 236 1068 56 152 614 55 219 403 250 246 84 235 139 193 141 123 78 79 138 680 214 91 83 272 209 227 132 98 295 113 226 80 210 183 191 102 226 179 143 167 239 197 274 162 278 347 337 725 230 173 366 174 213 121 237 174 335 146 137 98 132 1078 174 6884 1738.5300000000 117 6884 61 54 1738.2200000000 1739.6400000000 1.4200000000 260 9045 1.0000000000 1 1 1738.5300000000 193.4444444444 54 100 193.4444444444 False False 54 141 149 103 246 89 96 204 336 365 283 506 199 165 355 225 213 283 123 78 92 193 116 190 72 344 239 140 183 208 105 116 196 324 417 134 150 164 129 315 94 134 177 78 84 86 122 189 126 192 83 324 103 614 6885 1742.9200000000 117 6885 5 5 1742.6700000000 1743.1900000000 0.5200000000 262 1717 0.8333333333 22 24 1743.0400000000 106.7394321272 5 100 209.8000000000 False False 400 181 153 78 237 6886 1747.7700000000 117 6886 99 90 1747.1500000000 1750.8600000000 3.7100000000 265 1779 1.3333333333 1 3 1747.9000000000 129.7474663197 90 100 1316.8111111111 False False 1104 916 291 522 650 500 1629 1418 1311 8577 568 909 1893 624 1213 1328 706 878 2372 984 770 340 1152 1241 2156 5503 1656 597 853 312 4663 434 1805 745 996 1252 660 1151 877 2104 1146 1364 348 3268 1078 675 529 809 1020 61 754 1827 2306 3064 978 1130 924 697 657 997 777 347 291 1371 1024 1375 1175 725 58 809 938 636 428 392 720 617 3675 693 1485 9245 725 942 593 1540 661 612 186 2746 1158 1277 6887 1754.6300000000 117 6887 83 83 1753.9700000000 1755.2800000000 1.3100000000 269 9044 1.0000000000 1 1 1754.6300000000 805.9036144578 83 100 805.9036144578 False False 1771 1115 1040 252 502 1669 1287 616 1574 180 186 374 974 707 1669 633 258 438 1734 428 919 550 309 445 333 433 789 718 1049 355 484 894 252 1251 948 685 353 1352 280 629 1265 319 199 957 799 615 178 442 503 1725 935 419 879 186 613 259 871 1041 690 1421 978 659 1697 1018 1279 1007 1302 1019 894 740 1362 1332 1276 1614 788 456 402 948 486 638 391 729 1124 6888 1757.8800000000 117 6888 74 67 1756.1000000000 1759.2600000000 3.1600000000 270 9038 1.0000000000 1 1 1757.8800000000 243.7761194029 67 100 243.7761194029 False False 92 548 356 163 385 179 855 115 63 652 174 255 123 231 258 186 91 261 601 246 153 126 133 404 55 153 726 63 480 136 208 72 210 93 219 427 127 712 148 116 148 96 454 301 732 68 85 135 86 387 247 177 90 82 183 203 188 220 207 55 250 217 244 440 159 87 197 6889 1762.1000000000 117 6889 78 78 1761.7600000000 1762.5000000000 0.7400000000 271 9039 1.0000000000 1 1 1762.1000000000 546.3205128205 78 100 546.3205128205 False False 1061 362 359 428 352 1288 485 555 480 123 512 734 490 174 677 120 816 651 435 311 695 450 893 549 323 639 273 529 866 396 686 1031 429 712 1012 392 345 1121 875 608 676 461 431 370 535 757 2205 710 463 147 311 350 282 118 480 407 933 394 661 750 396 474 708 291 515 92 495 306 454 79 479 605 364 904 185 750 742 96 6890 1765.6800000000 117 6890 99 87 1764.8200000000 1768.0200000000 3.2000000000 272 9037 1.0000000000 1 1 1765.6800000000 298.3448275862 87 100 298.3448275862 False False 459 493 83 69 197 202 156 313 315 165 258 142 197 126 351 927 364 114 301 442 385 194 294 269 125 121 322 185 160 84 126 477 429 497 192 340 344 444 226 572 228 91 969 642 312 167 219 210 67 149 144 330 535 493 435 525 165 246 75 411 179 126 738 300 292 395 259 341 615 274 181 147 413 258 131 194 519 84 258 106 219 139 235 176 242 312 950 6891 1770.4800000000 117 6891 42 38 1768.8400000000 1771.7400000000 2.9000000000 273 8001 0.2222222222 3 9 1770.0700000000 534.5153363010 38 100 152.7894736842 False False 98 97 123 92 80 155 204 122 82 250 88 146 255 89 127 177 209 82 151 119 110 66 159 304 120 150 288 108 90 208 101 116 119 62 104 302 487 166 6892 1774.5100000000 117 6892 47 38 1773.7500000000 1775.4400000000 1.6900000000 275 9041 1.0000000000 1 1 1774.5100000000 137.7894736842 38 100 137.7894736842 False False 145 84 126 133 121 103 75 135 234 61 149 333 63 141 106 129 99 62 102 133 112 285 238 239 83 72 128 378 139 74 218 113 110 59 98 57 91 208 6893 1776.9300000000 117 6893 73 71 1776.3300000000 1777.3800000000 1.0500000000 276 1636 5.3333333333 2 3 1776.9300000000 467.3161584893 71 100 1088.7746478873 False False 215 255 83 106 89 423 152 148 17200 387 148 145 287 413 120 123 119 119 268 9885 147 50 208 8223 74 325 251 60 194 124 265 449 216 195 646 73 66 90 290 100 192 462 441 192 118 201 102 128 252 163 78 59 298 331 319 209 114 116 294 195 11559 287 393 16100 65 361 302 156 500 254 331 6894 1780.5000000000 117 6894 9 9 1780.4300000000 1780.7900000000 0.3600000000 277 9040 1.0000000000 1 1 1780.5000000000 216.8888888888 9 100 216.8888888888 False False 62 351 123 180 264 148 134 199 491 6895 1785.4300000000 117 6895 78 71 1784.6700000000 1785.9200000000 1.2500000000 278 1675 6.0000000000 1 1 1785.4300000000 166.8309859154 71 100 166.8309859154 False False 136 107 190 181 201 64 74 511 93 158 67 78 175 87 1112 117 93 283 51 218 60 104 111 73 114 119 66 85 273 136 68 110 130 72 57 265 817 418 83 125 149 562 126 193 94 80 117 89 78 158 199 78 140 126 108 125 93 116 118 85 63 214 83 167 75 125 70 436 175 72 249 6896 1790.0100000000 117 6896 83 83 1789.7700000000 1790.3300000000 0.5600000000 280 9035 1.0000000000 1 3 1789.9700000000 455.6555980300 83 100 2191.3132530120 False False 1010 1962 2383 1743 2598 3036 1673 3266 4108 4824 2658 1893 2643 1941 708 1098 2211 2193 2378 2188 2221 4010 2885 2990 6720 1698 853 1208 1487 3096 939 1476 2858 936 1205 1542 4526 1306 2653 1282 2196 7223 4424 1533 2764 2220 1525 7232 2110 1202 1561 2027 850 1721 2082 2332 833 1653 508 1381 1339 2407 2678 1024 3881 1682 1425 1468 1495 385 2190 2083 1418 2439 830 1461 2227 1353 2224 1381 2952 2698 1057 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 6897 1791.4600000000 117 6897 5 5 1791.3300000000 1792.0100000000 0.6800000000 280 2179 0.6533333333 1 75 1791.4600000000 112313.2086646960 5 100 215545.4000000000 False False 290290 176434 167816 163802 279385 6898 1793.6900000000 117 6898 7 7 1793.4900000000 1793.9400000000 0.4500000000 280 9034 1.0000000000 1 1 1793.6900000000 447.8571428571 7 67 447.8571428571 False False 97 519 565 825 320 105 704 6899 1798.1600000000 117 6899 6 6 1797.7000000000 1798.4200000000 0.7200000000 283 7237 4.0000000000 1 1 1798.1600000000 1262.1666666666 6 100 1262.1666666666 False False 1206 1301 1385 83 156 3442 6900 1800.0000000000 117 6900 6 6 1800.0000000000 1800.2200000000 0.2200000000 283 2173 4.0000000000 1 1 1800.0000000000 555.8333333333 6 67 555.8333333333 False False 718 203 100 1320 494 500 6901 1804.4400000000 117 6901 88 88 1803.1200000000 1806.0800000000 2.9600000000 284 2080 25.0000000000 1 4 1804.5500000000 794.8456618159 88 100 20338.8636363636 False False 37603 38814 16857 39482 8173 31390 4343 12942 25342 5813 7919 30089 5086 21528 5295 24611 47074 33573 7720 47125 40495 20724 17307 8613 13040 4338 6558 33084 5811 17578 4145 32268 17681 19149 46563 17752 28562 10469 32835 14257 41368 9187 13078 15665 11213 6340 19519 12930 7002 33868 10845 6509 4730 41492 11427 20478 37323 42531 31603 18807 9726 16267 37505 3901 7419 49373 6464 30245 39044 28697 23565 17718 11831 34809 3235 40711 7157 7769 43942 2540 37320 6592 32182 6494 13104 6633 5946 21708 6902 1813.6400000000 117 6902 88 88 1812.3100000000 1814.3500000000 2.0400000000 287 1852 16.3333333333 1 3 1813.6400000000 246.2152580458 88 100 18584.0795454545 False False 15179 10629 10151 30746 33994 18526 33176 20367 20125 3077 20963 29544 23014 16612 32354 1831 24890 30049 20750 25862 30080 12790 22469 20744 20063 2946 19942 22360 30499 7548 1736 13236 22830 1073 31883 29092 9335 20896 10341 20045 12959 22856 7508 22516 20476 21041 14741 23354 30794 33994 19704 19945 20146 13718 27768 1232 34899 29772 27329 1417 4665 5937 13373 35900 29728 24264 30300 12422 10616 15874 10283 11707 701 12941 1091 15800 35282 2866 17087 30642 25492 21681 15727 21128 8433 19371 22961 1211 6903 1818.7800000000 117 6903 99 78 1815.2500000000 1820.2200000000 4.9700000000 287 1928 2.6666666666 3 3 1816.6900000000 172.1412806384 78 100 7301.4743589743 False False 271 341 93 23867 31501 353 30430 12424 326 842 190 21637 153 29144 365 508 22947 14212 438 694 106 137 13202 12544 853 19126 258 87 108 273 113 323 422 21940 133 124 323 18219 235 134 62 391 21233 14900 148 26152 31141 19189 17647 19837 306 20900 180 31768 837 17801 171 80 73 438 23746 382 25347 344 331 69 146 134 606 352 131 580 470 70 232 13633 99 193 6904 1826.3200000000 117 6904 104 87 1824.9500000000 1828.2400000000 3.2900000000 291 9033 1.0000000000 1 1 1826.3200000000 841.2528735632 87 100 841.2528735632 False False 1432 641 362 295 752 1893 570 726 744 277 1164 254 557 1587 1387 1399 854 162 746 673 468 766 1001 669 1093 274 1227 295 242 1181 460 351 723 172 962 473 928 1879 551 756 1598 409 873 2919 1779 1118 1565 809 705 191 1239 970 2930 963 1022 598 247 398 249 788 792 700 1550 250 721 544 1525 842 679 1196 450 1142 540 737 231 359 1241 572 206 584 550 382 1972 447 838 1095 728 6905 1835.2100000000 117 6905 65 57 1834.5300000000 1836.4400000000 1.9100000000 294 1837 47.0000000000 1 1 1835.2100000000 1818.4912280701 57 100 1818.4912280701 False False 81 116 85 120 109 113 144 95 34555 137 117 126 103 82 68 114 173 17215 239 60 74 14254 223 165 59 86 267 140 212 67 130 96 228 132 107 106 116 74 89 177 76 101 114 129 101 106 60 84 5762 110 56 25801 75 124 65 124 112 6906 1840.2200000000 117 6906 88 88 1839.5700000000 1841.1900000000 1.6200000000 296 2590 0.6976744186 5 43 1840.8200000000 4497.4438065664 88 100 2874.9886363636 False False 863 1214 1536 1937 1207 1764 2873 2458 1867 46916 851 2917 2334 1317 646 872 1705 2081 2389 1981 1973 801 1699 1579 2846 14606 2948 1845 1605 843 14565 847 2527 1002 2681 4218 808 1166 1320 6684 962 3110 456 1622 1780 1037 341 2272 1377 1119 3907 2775 1825 1657 854 1135 1856 2390 4667 1066 438 521 984 1738 1875 2572 613 1372 663 1333 514 243 490 772 4855 1490 1659 30583 1854 883 2591 3560 1107 355 365 4756 1433 881 6907 1845.3200000000 117 6907 92 89 1844.6100000000 1846.4200000000 1.8100000000 298 9032 1.0000000000 1 1 1845.3200000000 437.3258426966 89 100 437.3258426966 False False 407 427 373 417 508 635 497 692 529 455 619 377 523 460 417 477 484 587 524 479 364 542 484 476 167 694 407 279 530 323 432 226 424 346 467 387 323 487 499 345 434 572 595 399 93 600 608 445 86 388 778 555 604 417 383 303 341 440 593 328 447 439 500 81 345 605 527 406 137 529 388 349 406 604 268 430 78 342 480 547 338 448 451 380 504 313 561 529 439 6908 1851.0100000000 117 6908 88 88 1850.6500000000 1851.8600000000 1.2100000000 301 2495 0.4640000000 4 125 1851.0500000000 119935.6604211880 88 100 18413.8295454545 False False 26705 5828 3131 2201 3190 9529 2353 9779 4447 25615 4141 984 29556 4870 4405 2996 1193 802 80542 48596 1374 4097 11762 6445 39473 19814 26879 1119 1052 5595 13645 2341 131393 2237 1636 113989 19411 6530 3412 134193 3202 90896 1835 104633 8715 4033 3295 9862 2202 746 23898 92823 52203 4315 5677 3935 1051 1878 4032 3120 2817 1620 4364 2475 3658 73221 1994 6689 3387 5029 4076 2471 1353 6840 18044 31558 2219 29090 6944 806 992 62471 22730 2164 2274 75152 4173 2195 6909 1856.5400000000 117 6909 89 89 1856.1800000000 1857.2700000000 1.0900000000 303 7242 0.6666666666 2 3 1856.5400000000 114.4127341437 89 100 804.7303370786 False False 531 759 369 1124 486 507 388 1230 872 1825 2099 972 680 647 546 616 1587 1501 949 1226 457 1288 1682 936 160 1913 905 267 254 708 510 268 846 421 437 608 645 1067 826 544 373 714 2565 1920 172 497 992 562 331 1343 2206 1488 1304 648 828 279 142 1263 1114 1535 268 276 292 786 150 380 770 913 433 237 637 758 632 506 396 287 557 731 426 977 404 850 1076 529 1067 281 1774 772 524 6910 1860.3400000000 117 6910 91 91 1859.9700000000 1861.6700000000 1.7000000000 304 2403 14.6000000000 1 5 1860.4500000000 47712.9542082159 91 100 11623.4725274725 False False 16730 2749 1200 1218 1694 4987 1121 5194 1436 18084 2169 269 19104 2424 2375 1258 132 272 59015 29954 399 2001 8335 3656 27535 70 13867 16897 227 499 3241 8769 636 93061 1051 278 78081 12573 4129 1524 89967 1104 62801 859 76388 5365 2476 1643 5406 1052 177 109 14146 60527 39074 2156 3536 2066 461 464 1808 1571 1259 602 1995 1286 1871 48143 1131 96 3002 1169 2031 1764 1125 620 3131 11288 19514 1127 19923 2795 333 300 42083 14479 1380 1025 49691 2221 982 6911 1866.1400000000 117 6911 139 86 1863.6600000000 1869.1700000000 5.5100000000 305 2369 88.0000000000 1 1 1866.1400000000 3800.5232558139 86 100 3800.5232558139 False False 141 266 304 206 83 371 858 208 346 71866 446 277 262 67 388 923 216 135 232 289 243 193 161 196 270 61496 390 247 231 150 36274 145 226 274 426 657 103 167 224 788 538 366 469 208 121 171 185 159 593 207 107 265 193 516 287 404 714 341 188 172 799 564 162 377 371 214 390 256 72 124 333 253 48985 283 334 83275 353 237 385 283 132 326 79 406 196 707 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 6912 1870.9600000000 117 6912 80 80 1870.3800000000 1872.2000000000 1.8200000000 307 2280 0.6451612903 18 62 1872.0900000000 5072.6767557756 80 100 951.5125000000 False False 550 298 237 198 548 149 370 384 12291 536 283 258 168 172 101 662 722 112 230 229 384 435 8446 520 119 113 158 6194 135 863 118 279 651 329 242 191 915 250 635 103 808 175 473 211 590 1371 623 214 484 169 98 182 127 138 79 388 170 241 966 201 300 277 260 124 57 68 336 9607 532 325 13411 332 91 162 852 449 87 1158 253 154 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 6913 1876.7900000000 117 6913 87 87 1876.0500000000 1877.6000000000 1.5500000000 308 3174 0.7454545454 5 55 1876.8000000000 110192.2096777610 87 100 18758.8505747126 False False 16540 4907 3782 1841 3713 9117 7014 10585 5163 64007 2645 1315 26811 2776 3345 2965 587 1029 63703 42399 1176 2842 6290 8490 31506 42743 24723 1046 3614 4351 29153 3625 127857 5158 1271 111786 14428 3855 2419 133158 1996 94448 965 77651 5770 2806 1760 12256 2405 615 19387 77534 29464 2452 5540 5598 764 1058 4929 4759 3054 842 2293 8032 3817 78085 1284 6527 2983 2974 3843 1331 1718 10140 41982 31118 6765 68249 5649 3576 779 61089 20617 1701 67333 4477 5870 6914 1881.9600000000 117 6914 89 88 1881.4900000000 1884.0000000000 2.5100000000 311 3093 15.0000000000 1 2 1881.9500000000 853.7752297250 88 100 4817.5340909090 False False 15138 1335 877 539 383 1189 479 4153 2361 4995 3498 1126 13841 1520 787 2672 958 882 30391 24224 1077 1338 5173 3690 9048 3841 4590 712 274 654 2084 1617 2006 722 1975 1372 11916 3386 1158 5097 1644 1193 752 6449 5768 3796 1265 2884 551 398 5057 27827 30574 1538 2186 1853 931 1295 772 1541 1129 933 2043 509 1916 28456 614 1486 1729 2431 1312 1199 1073 2587 3742 18965 505 4686 3336 455 1222 21005 12776 3140 814 30884 1463 2181 6915 1886.9700000000 117 6915 79 78 1886.2300000000 1888.7100000000 2.4800000000 311 8932 1.0000000000 1 1 1886.9700000000 288.9871794871 78 100 288.9871794871 False False 226 422 192 346 474 905 82 409 158 450 138 464 306 262 406 164 303 177 242 120 154 672 204 179 514 181 223 383 171 298 122 422 161 196 118 496 130 297 479 706 193 210 382 427 147 234 312 213 377 118 179 197 332 254 392 662 212 463 478 205 182 218 159 137 83 158 166 362 328 280 453 374 125 145 104 404 416 108 6916 1893.6300000000 117 6916 88 86 1892.9800000000 1894.2000000000 1.2200000000 313 3311 0.9090909090 1 11 1893.6300000000 6188.8226278899 86 100 1427.7790697674 False False 7815 394 218 106 295 2284 421 515 311 2692 192 1063 596 843 3250 259 92 3290 2878 161 362 726 727 2003 3165 758 136 239 1436 760 227 4210 221 524 1799 3820 1757 367 2792 1070 2363 264 15280 644 431 796 850 262 551 3852 12528 646 1022 1431 104 112 98 1554 559 482 1315 322 365 2984 1038 422 446 937 290 381 979 843 1495 573 396 1737 403 203 174 2252 1479 521 175 2362 622 1472 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 6917 1897.3600000000 117 6917 87 86 1896.8900000000 1898.1200000000 1.2300000000 314 3345 0.5263157894 3 38 1897.2500000000 11909.5368823837 86 100 2231.7441860465 False False 1583 497 461 334 391 761 812 1290 593 6941 416 189 3543 273 320 220 54 128 8277 5495 157 361 685 1151 3751 4639 3256 121 463 428 3389 475 14998 769 80 12886 1526 347 232 15612 115 11757 73 7833 771 442 198 1524 265 159 2473 9464 2794 235 545 565 158 152 656 464 312 156 1217 386 9880 93 752 306 270 489 147 166 1264 4683 4365 865 7253 650 520 7332 2619 213 188 8083 477 697 6918 1901.2300000000 117 6918 72 70 1900.5600000000 1902.4600000000 1.9000000000 314 8931 1.0000000000 1 1 1901.2300000000 187.7000000000 70 100 187.7000000000 False False 236 152 209 216 636 433 213 263 216 89 359 131 248 179 118 118 165 118 91 169 77 172 89 81 81 271 245 52 79 331 92 104 191 223 151 395 112 62 170 259 131 122 164 409 144 100 125 131 144 210 99 73 348 152 403 174 204 131 61 137 103 397 108 104 277 159 166 271 377 119 6919 1905.8800000000 117 6919 88 88 1904.9300000000 1907.0300000000 2.1000000000 315 7244 0.7500000000 1 4 1905.8800000000 994.9674993710 88 100 2185.0340909090 False False 3466 1538 1570 1045 1366 6321 2569 2355 2232 2437 720 1906 1806 2200 2875 2931 3183 2099 2488 2978 2531 979 2381 1623 3317 2527 2452 1553 998 2266 1256 567 2862 686 4477 3060 2007 3092 2021 5486 3362 2577 667 4659 1497 800 1091 2346 1572 765 2775 3379 6787 2562 3869 1485 1389 2115 2291 1815 847 977 3691 946 2368 2874 3084 1698 1218 1844 537 502 766 890 2476 1283 1753 3059 1599 645 3165 3317 1462 513 467 4718 2331 1224 6920 1909.5800000000 117 6920 9 9 1909.0200000000 1910.4400000000 1.4200000000 315 3387 2.0000000000 1 1 1909.5800000000 378.6666666666 9 100 378.6666666666 False False 822 60 1384 358 60 149 99 118 358 6921 1915.4300000000 117 6921 103 90 1914.5500000000 1918.4700000000 3.9200000000 316 2718 8.0000000000 1 1 1915.4300000000 564.3666666666 90 100 564.3666666666 False False 253 147 170 239 215 606 441 404 287 6996 106 643 297 276 261 252 187 277 375 362 282 137 362 391 355 113 5421 295 189 165 216 3363 247 308 84 286 297 166 249 185 646 319 258 79 323 318 147 65 128 368 230 93 434 318 350 588 229 315 122 325 254 663 171 125 118 276 217 330 329 273 236 158 205 117 87 87 170 4781 152 371 7814 335 177 321 321 128 130 493 263 131 6922 1921.0400000000 117 6922 85 85 1920.4800000000 1922.1300000000 1.6500000000 316 2717 3.0000000000 1 1 1921.0400000000 820.9411764705 85 100 820.9411764705 False False 3041 221 231 120 276 1290 653 483 337 297 68 866 474 778 904 188 2387 1085 191 231 780 453 1550 819 149 242 887 80 2171 128 343 1313 1569 1095 208 2109 504 1353 210 8923 690 440 72 476 463 435 111 877 2352 9490 380 763 468 123 165 156 465 281 183 797 433 414 1181 916 387 147 431 137 228 277 188 217 340 255 106 227 152 318 1440 535 480 120 1836 533 288 6923 1927.7700000000 117 6923 75 75 1926.7300000000 1928.9300000000 2.2000000000 322 8933 1.0000000000 1 1 1927.7700000000 486.7066666666 75 100 486.7066666666 False False 2244 103 64 351 95 134 740 165 390 208 234 377 1039 614 93 294 118 698 934 214 395 413 1278 57 77 562 1231 575 66 800 199 744 124 5616 329 182 312 122 112 67 171 1137 5598 155 171 194 65 161 119 139 273 105 98 602 309 75 101 172 74 177 148 123 439 153 61 958 57 68 555 304 369 91 652 170 89 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 6924 1932.7100000000 117 6924 83 83 1932.2200000000 1933.7600000000 1.5400000000 323 2972 0.4285714285 1 14 1932.7400000000 1607.5213177374 83 100 3572.9518072289 False False 6260 3110 3654 1021 2668 12120 3591 4613 4537 248 1937 3604 3610 5127 4466 4294 2059 3015 5211 3811 1587 3080 3190 4994 4945 2455 1903 3336 761 4665 1156 8631 6031 3488 5085 3884 8814 4690 4467 945 6644 1441 658 1316 5037 3176 553 5862 5857 7908 4171 7342 2305 1552 3065 4537 2895 1192 945 6704 1947 3761 5591 4615 3697 2371 3797 556 315 1269 1520 2662 2185 2673 936 5335 6068 3244 283 589 7130 3762 2026 6925 1939.7600000000 117 6925 132 94 1934.5900000000 1940.8700000000 6.2800000000 326 2816 0.2380952380 1 21 1937.3600000000 8934.1069413549 94 100 6123.4042553191 False False 1019 870 933 19495 3198 2187 4066 6403 1584 8933 24574 28313 3618 2077 4008 504 12478 13917 4901 2352 19760 1564 7765 4000 8855 254 9356 11903 5682 1809 2537 2525 2060 12865 215 6501 10370 823 4560 779 19439 4156 9106 1171 11352 36746 16991 179 1914 7682 4073 305 16165 13368 7575 5624 6386 5218 491 101 13588 18570 8840 648 1260 4202 767 156 2239 4888 1784 6266 220 1075 991 2718 2051 2600 119 2784 2750 1485 3688 9322 2501 1403 11152 5591 1467 15788 1188 9827 5768 249 6926 1944.5000000000 117 6926 6 6 1944.2700000000 1944.7500000000 0.4800000000 327 3024 2.0000000000 1 1 1944.5000000000 1264.6666666666 6 100 1264.6666666666 False False 533 2007 1016 808 1087 2137 6927 1946.5700000000 117 6927 89 89 1945.7600000000 1948.5800000000 2.8200000000 327 3023 5.0000000000 1 1 1946.5700000000 1888.1235955056 89 100 1888.1235955056 False False 292 535 474 8384 716 346 383 759 9535 15758 551 1727 678 286 2730 8325 2392 487 5746 1079 3222 753 716 345 68 871 2205 270 1340 1226 508 208 1795 400 554 1628 317 637 1752 466 972 388 12339 7575 287 1345 384 868 425 11377 1014 613 1459 2344 289 314 220 7255 5035 2755 334 943 1523 339 210 440 1581 569 3514 393 684 427 460 1107 1676 181 475 397 487 661 567 3416 630 316 6396 628 960 717 290 6928 1950.3900000000 117 6928 48 45 1949.8300000000 1951.1500000000 1.3200000000 328 8935 1.0000000000 1 1 1950.3900000000 219.9777777777 45 100 219.9777777777 False False 422 78 76 825 163 254 130 212 52 179 377 63 159 192 287 162 70 197 382 322 237 114 412 77 236 532 214 65 212 351 602 94 320 98 163 318 71 223 83 108 259 79 249 79 101 6929 1955.2800000000 117 6929 26 26 1954.1600000000 1956.0000000000 1.8400000000 330 3691 6.6666666666 3 3 1954.4300000000 267.4104382539 26 83 163.6538461538 False False 98 241 63 742 110 84 388 96 82 101 140 65 114 73 675 118 107 56 331 57 111 127 74 81 61 60 6930 1959.9400000000 117 6930 88 88 1959.0100000000 1960.6600000000 1.6500000000 332 5911 0.4000000000 3 15 1959.5000000000 2409.6132018692 88 100 802.8977272727 False False 343 185 300 1227 342 890 450 319 454 5708 3264 752 259 476 454 375 654 577 3708 289 683 283 1090 521 576 2472 331 424 265 798 1797 619 342 186 749 192 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InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 6933 1978.6200000000 117 6933 86 86 1977.9200000000 1979.1900000000 1.2700000000 336 3716 0.7500000000 5 24 1978.6200000000 609.6659880214 86 100 1188.5348837209 False False 675 1403 837 1686 714 1091 976 1551 1317 66 1220 2695 1080 721 797 370 1273 2133 1703 1495 2476 566 1696 1598 2672 83 1635 1791 456 516 894 2860 442 1560 2282 557 728 1107 4413 1014 2237 373 1974 1887 1062 462 1283 698 1518 1795 1584 1202 1374 968 481 1485 2550 2079 382 502 404 902 736 978 1600 389 1028 1244 795 817 467 184 1249 78 1102 720 1643 468 1898 1331 812 652 346 1943 957 426 6934 1986.8400000000 117 6934 100 83 1984.0400000000 1988.0800000000 4.0400000000 338 3740 0.9551282051 59 156 1984.1200000000 18964.9303632807 83 100 1791.6385542168 False False 145 96 111 218 183 138 181 286 133 36110 319 226 210 130 173 86 199 496 146 81 76 285 259 289 25495 331 120 16576 90 236 82 188 101 299 323 92 207 68 249 437 289 107 200 208 177 362 375 533 95 177 58 155 67 209 83 72 73 91 152 215 174 357 119 83 108 102 90 52 88 17175 127 128 39086 181 122 90 222 87 327 75 406 287 52 6935 1990.5200000000 117 6935 5 5 1990.3600000000 1990.7200000000 0.3600000000 339 6303 0.6250000000 3 8 1990.5200000000 173.2061857997 5 100 648.0000000000 False False 926 231 314 1131 638 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 6936 1997.3700000000 117 6936 88 88 1996.8700000000 1998.7800000000 1.9100000000 341 3840 0.9240506329 21 79 1997.3400000000 742.6862437103 88 100 1743.7386363636 False False 529 915 1952 3588 1935 1807 876 2412 2586 4149 1948 6622 2025 945 1413 163 1500 4921 1824 1330 3008 1110 2261 2461 1926 2395 2476 2197 618 835 2503 1847 1750 370 1460 1497 359 870 988 3827 623 1422 503 1028 2898 1507 707 2272 1790 3188 3225 1574 1508 817 1354 219 2758 3218 4625 188 680 468 588 1811 2029 1598 620 2127 902 993 1244 693 124 1780 3986 1351 963 3516 2893 799 1673 1656 677 657 783 3043 1925 248 6937 2003.2500000000 117 6937 54 52 2002.3600000000 2003.9900000000 1.6300000000 344 8940 1.0000000000 1 1 2003.2500000000 247.8461538461 52 100 247.8461538461 False False 159 685 63 112 157 126 1137 157 109 406 789 274 238 452 69 69 155 234 336 57 80 532 103 80 213 156 83 104 872 178 210 272 97 85 636 487 510 74 88 261 89 119 59 90 188 317 55 414 170 103 117 262 6938 2008.5500000000 117 6938 15 15 2007.2800000000 2009.3900000000 2.1100000000 345 8938 0.5000000000 2 6 2008.4200000000 100.0000000000 15 83 272.7333333333 False False 355 89 818 91 988 73 66 103 63 118 101 119 827 75 205 6939 2012.9300000000 117 6939 27 24 2011.5500000000 2014.2900000000 2.7400000000 347 8939 1.0000000000 1 1 2012.9300000000 174.9166666666 24 100 174.9166666666 False False 62 176 592 66 89 580 302 99 59 53 75 57 70 64 61 195 95 81 63 129 257 148 677 148 6940 2022.3200000000 117 6940 94 80 2021.4900000000 2025.7800000000 4.2900000000 350 8936 1.0000000000 1 1 2022.3200000000 170.3125000000 80 100 170.3125000000 False False 238 120 162 121 155 374 82 158 64 585 84 187 138 234 138 146 77 193 96 71 86 84 83 247 248 240 154 67 93 139 172 91 284 259 134 286 156 215 164 208 71 369 126 104 103 185 128 116 198 218 167 186 294 161 107 188 202 74 227 107 171 162 172 135 100 145 72 118 625 115 64 337 244 227 136 119 56 184 180 99 6941 2027.4500000000 117 6941 50 46 2026.5900000000 2028.3100000000 1.7200000000 352 8937 1.0000000000 1 1 2027.4500000000 108.3913043478 46 83 108.3913043478 False False 167 127 64 79 116 69 69 57 86 109 66 92 518 61 61 66 202 84 79 83 96 115 91 109 94 245 71 70 55 62 115 80 181 78 61 134 122 65 101 59 73 326 108 70 79 71 6942 2033.9600000000 117 6942 5 5 2033.7000000000 2034.1800000000 0.4800000000 354 3414 1.1428571428 3 7 2033.9100000000 765.7269381559 5 100 1223.4000000000 False False 1375 526 517 2270 1429 6943 2046.0000000000 117 6943 94 94 2045.0700000000 2047.2800000000 2.2100000000 359 3419 0.8500000000 1 20 2046.0000000000 3035.8438595211 94 100 8616.9361702127 False False 10993 8943 4188 6424 5836 15866 10119 11245 11807 22244 7786 13487 4433 12422 9222 10646 11743 7730 12663 14245 6600 8767 12390 6436 9779 7744 11358 6730 6982 5097 12690 5875 4325 8464 3560 10760 7462 7079 8781 4262 15119 14658 4920 9454 9305 14587 4932 5323 8447 8330 4471 2533 4672 12532 6303 15293 9781 4786 8842 2886 8195 6451 7876 8473 7188 9319 8435 2605 4503 9652 12758 10315 5209 8342 5140 4946 10184 9585 3501 7707 11438 5578 7945 18074 14912 7683 9769 7691 4422 7738 3890 13974 5319 6818 6944 2051.9900000000 117 6944 9 9 2051.7900000000 2052.8600000000 1.0700000000 362 8942 1.0000000000 1 1 2051.9900000000 125.2222222222 9 50 125.2222222222 False False 124 146 58 65 98 241 131 197 67 6945 2062.0200000000 117 6945 6 5 2061.8000000000 2062.6400000000 0.8400000000 367 8941 1.0000000000 1 1 2062.0200000000 1141.4000000000 5 100 1141.4000000000 False False 724 948 252 114 3669 6946 2065.0800000000 117 6946 24 19 2064.4800000000 2066.4400000000 1.9600000000 368 7996 0.3333333333 1 9 2065.0300000000 290.8132711320 19 100 163.5263157894 False False 342 81 223 497 84 115 61 160 72 52 279 104 347 264 73 101 52 95 105 6947 2068.2000000000 117 6947 22 17 2067.4000000000 2069.9200000000 2.5200000000 369 8943 1.0000000000 1 1 2068.2000000000 112.2941176470 17 100 112.2941176470 False False 93 87 170 111 131 60 62 87 188 95 66 146 106 91 144 204 68 6948 2078.9600000000 117 6948 88 88 2078.3900000000 2080.4400000000 2.0500000000 374 3491 57.0000000000 1 1 2078.9600000000 18962.4318181818 88 100 18962.4318181818 False False 5810 5422 53865 7571 77851 112860 7284 11319 108616 23492 8071 10684 6195 5342 92056 2328 6743 10502 12434 7927 7464 3630 10873 7680 11749 21767 11845 4930 2681 37780 22080 7332 13542 989 7240 12699 4096 8717 4084 19467 5997 9360 2354 11918 14978 7327 4359 8531 113597 5741 13060 9900 13026 6231 7202 1458 6496 7168 9290 1782 53079 4388 5467 2976 108275 8860 103793 81612 4610 6907 6027 2974 725 7209 8098 5922 10143 26006 11416 2532 5804 9250 4014 6657 2102 13040 108789 1227 6949 2084.9900000000 117 6949 29 28 2083.9500000000 2086.9400000000 2.9900000000 376 6560 0.4000000000 1 5 2085.0200000000 220.9565822762 28 80 254.3214285714 False False 148 58 94 586 64 81 76 135 94 816 63 202 89 67 85 158 223 73 73 100 290 57 72 143 80 3028 58 108 6950 2091.7200000000 117 6950 88 88 2090.9500000000 2093.4000000000 2.4500000000 378 3598 1.8333333333 1 6 2091.6200000000 2241.0111770176 88 100 1139.1136363636 False False 936 1089 1044 748 984 1408 1268 1559 1656 2105 562 1027 1920 795 900 289 607 939 2277 2009 968 600 829 1212 2102 1092 3016 776 572 492 780 560 2462 503 994 2222 804 530 900 3873 719 2178 349 1794 1132 603 448 1401 960 596 2894 2561 1543 848 796 419 657 977 1704 458 559 246 786 1176 1361 2082 273 1295 1014 623 505 332 143 898 204 1669 1004 2078 1150 583 653 2153 1009 306 390 3544 1186 574 6951 2099.3900000000 117 6951 35 31 2098.2600000000 2101.5600000000 3.3000000000 380 3675 38.0000000000 1 1 2099.3900000000 400.4193548387 31 100 400.4193548387 False False 52 65 63 90 172 129 2126 131 123 84 58 90 88 1651 67 92 1342 98 87 74 88 114 81 114 137 143 84 57 1479 3352 82 6952 2107.5500000000 117 6952 60 43 2104.4800000000 2108.6600000000 4.1800000000 382 7259 0.5000000000 2 4 2107.3100000000 183.1438735819 43 100 104.1860465116 False False 123 102 83 105 69 83 116 120 76 77 105 197 73 145 106 76 76 179 134 120 116 97 113 78 204 153 102 67 77 70 142 72 57 94 74 84 65 89 80 163 83 171 64 6953 2113.6100000000 117 6953 112 83 2111.8300000000 2117.6300000000 5.8000000000 384 6351 3.0000000000 1 1 2113.6100000000 186.9397590361 83 100 186.9397590361 False False 178 198 125 429 114 203 256 249 86 229 77 218 145 220 189 171 274 235 90 190 189 151 375 188 233 128 64 154 86 55 675 122 166 607 116 136 93 757 264 449 141 385 239 81 154 175 97 269 160 245 132 110 92 139 98 197 87 125 93 143 75 186 257 236 152 114 75 137 186 144 140 108 120 228 244 85 140 196 97 87 245 106 112 6954 2120.7300000000 117 6954 45 44 2120.0700000000 2123.4400000000 3.3700000000 386 8948 1.0000000000 1 1 2120.7300000000 174.3863636363 44 100 174.3863636363 False False 133 70 134 73 90 52 94 80 77 74 81 62 56 106 364 261 753 134 755 62 958 645 423 88 200 104 138 53 63 180 61 83 192 91 92 64 121 89 74 83 66 125 92 77 6955 2127.8600000000 117 6955 6 5 2127.2800000000 2129.3100000000 2.0300000000 390 8947 1.0000000000 1 1 2127.8600000000 206.0000000000 5 100 206.0000000000 False False 182 127 278 191 252 6956 2130.5200000000 117 6956 9 9 2130.1900000000 2130.7400000000 0.5500000000 391 8944 1.0000000000 1 1 2130.5200000000 111.8888888888 9 100 111.8888888888 False False 71 81 133 120 110 169 98 91 134 6957 2136.2900000000 117 6957 77 77 2134.8700000000 2136.9100000000 2.0400000000 394 4418 0.7804878048 4 41 2136.3300000000 5316.1018518394 77 100 1456.3246753246 False False 737 1932 249 2601 203 470 1366 725 1147 1364 3215 1281 706 379 2222 2909 2194 1154 2296 413 1094 1200 3580 817 2131 1736 233 715 512 3371 2705 2827 563 779 1837 5173 2388 2794 334 3427 2318 1433 498 1229 333 2220 2151 1994 2302 2243 846 2185 2276 2699 256 309 2119 441 1135 379 477 2009 525 224 472 730 969 989 1648 422 1858 1589 589 1239 224 2423 605 6958 2142.3400000000 117 6958 88 87 2141.6400000000 2146.0400000000 4.4000000000 395 4300 0.9328859060 5 149 2142.3100000000 58650.9546004051 87 100 43037.2068965517 False False 11996 73101 13845 120185 10591 26623 100 57341 40519 246 20935 148441 20381 10637 20978 73 96909 134123 39076 17983 100099 5993 33114 39069 154062 226 36979 71141 59 11774 221 19006 149327 51 122361 118995 8063 18902 74459 173852 96256 125821 3856 139490 41351 22735 63 6534 55085 16923 95051 36157 34771 44672 98124 40338 73 95075 101650 121986 80 12472 8665 92716 25395 18188 18474 28282 80472 12436 2974 6401 26753 244 15558 82 574 5354 87 79103 26206 8011 18872 3514 43041 32311 125 6959 2150.7600000000 117 6959 20 20 2150.2800000000 2151.1300000000 0.8500000000 398 8945 1.0000000000 1 3 2150.7100000000 104.6977980179 20 100 153.9000000000 False False 58 80 222 85 193 121 105 74 84 65 80 216 255 71 105 609 125 205 68 257 6960 2159.1600000000 117 6960 88 83 2158.1800000000 2160.6200000000 2.4400000000 400 4271 0.1739130434 3 46 2159.0800000000 3608.1554943958 83 100 770.9518072289 False False 1496 455 67 928 161 211 193 574 218 186 736 1223 2119 432 172 102 693 1124 3975 2194 753 266 643 526 878 1098 531 81 98 189 872 826 665 1048 435 385 1242 502 707 177 817 1249 801 271 527 155 793 1077 3112 4309 468 454 62 704 756 1042 87 111 189 527 101 388 2294 185 207 378 291 212 270 51 327 344 1888 174 81 370 688 2703 1166 679 146 4153 201 6961 2164.0000000000 117 6961 71 68 2163.2600000000 2165.1900000000 1.9300000000 401 8951 1.0000000000 1 1 2164.0000000000 151.9852941176 68 100 151.9852941176 False False 102 147 73 183 95 160 235 105 103 135 245 129 117 165 224 117 167 162 222 245 294 59 164 146 61 108 69 235 183 148 157 124 413 122 222 204 194 136 185 120 178 218 126 196 113 139 181 145 218 63 60 129 119 128 111 109 96 118 134 114 231 139 147 139 90 130 180 109 6962 2166.5600000000 117 6962 15 15 2166.1400000000 2166.9700000000 0.8300000000 401 8952 1.0000000000 1 2 2166.5900000000 100.0000000000 15 100 112.2000000000 False False 61 78 119 62 233 107 63 81 201 143 105 87 74 96 173 6963 2171.7300000000 117 6963 74 61 2171.0500000000 2173.7000000000 2.6500000000 401 4259 2.0000000000 1 1 2171.7300000000 173.7049180327 61 100 173.7049180327 False False 76 78 102 71 155 100 224 104 400 135 139 129 181 85 195 142 59 103 147 287 82 121 694 216 130 67 152 217 112 78 126 690 621 141 122 137 135 625 162 206 164 92 70 130 103 128 138 130 92 61 56 129 461 65 76 126 64 368 66 194 137 6964 2181.2800000000 117 6964 62 61 2180.1300000000 2182.1800000000 2.0500000000 402 4509 1.5000000000 1 4 2181.2400000000 405.8919454083 61 100 360.4426229508 False False 325 283 273 231 496 406 429 326 280 306 823 343 260 148 373 217 676 721 168 70 539 342 441 241 238 293 1003 358 458 134 471 870 510 167 199 351 740 644 873 349 121 255 302 272 65 421 389 283 157 69 163 95 308 133 115 246 616 233 459 92 818 6965 2185.9700000000 117 6965 5 5 2185.6200000000 2186.0700000000 0.4500000000 405 8949 1.0000000000 1 1 2185.9700000000 720.4000000000 5 80 720.4000000000 False False 254 1048 1689 58 553 6966 2188.3000000000 117 6966 11 10 2187.1600000000 2189.6800000000 2.5200000000 406 8950 1.0000000000 1 1 2188.3000000000 89.7000000000 10 50 89.7000000000 False False 211 90 112 70 61 113 56 57 60 67 6967 2192.4500000000 117 6967 5 5 2191.9700000000 2192.7200000000 0.7500000000 409 6320 0.3750000000 1 8 2192.6400000000 451.2918444666 5 100 1031.8000000000 False False 457 1568 2000 149 985 6968 2196.3400000000 117 6968 14 14 2195.7400000000 2197.0200000000 1.2800000000 410 8954 1.0000000000 1 1 2196.3400000000 91.5000000000 14 100 91.5000000000 False False 68 100 144 58 70 185 91 86 147 55 59 70 60 88 6969 2200.4300000000 117 6969 66 62 2199.7600000000 2201.6200000000 1.8600000000 411 8955 0.2857142857 2 7 2200.2900000000 485.4007787051 62 100 183.7258064516 False False 235 80 89 101 138 96 91 180 234 333 133 55 126 135 589 330 125 133 109 218 102 282 76 61 195 91 162 129 98 99 382 165 163 73 201 397 207 72 80 99 283 519 717 147 78 100 132 110 117 74 328 86 50 96 262 95 110 93 397 130 150 653 6970 2215.5300000000 117 6970 69 57 2214.0500000000 2217.1500000000 3.1000000000 418 8956 1.0000000000 1 1 2215.5300000000 106.5614035087 57 100 106.5614035087 False False 82 66 118 84 112 111 759 68 113 85 61 100 117 87 93 58 77 120 138 238 113 63 53 63 92 59 88 156 100 65 83 108 89 81 104 75 88 102 67 71 52 96 89 83 123 94 116 95 88 66 77 218 112 94 64 131 69 6971 2221.7400000000 117 6971 14 13 2220.8400000000 2222.4600000000 1.6200000000 419 8957 1.0000000000 1 1 2221.7400000000 113.1538461538 13 100 113.1538461538 False False 66 78 139 118 148 78 62 87 90 263 156 65 121 6972 2224.9600000000 117 6972 63 62 2223.6000000000 2225.7100000000 2.1100000000 420 4490 0.9230769230 6 13 2224.9400000000 232.1588176984 62 100 424.8064516129 False False 360 312 465 289 460 586 554 286 334 526 958 508 394 174 309 284 714 788 315 74 639 509 495 244 261 296 1129 407 529 109 566 876 548 199 243 426 803 900 1073 355 176 408 409 493 77 378 532 357 182 76 188 153 72 429 110 195 289 672 254 450 116 1025 6973 2231.9000000000 117 6973 58 56 2231.3000000000 2232.4000000000 1.1000000000 423 4476 0.6000000000 6 10 2231.8600000000 459.8024374823 56 100 250.5714285714 False False 255 133 219 191 271 328 349 148 173 291 680 308 216 100 200 156 259 438 146 284 256 174 167 134 139 451 137 220 75 226 458 295 125 130 229 428 588 691 158 89 229 180 258 150 310 137 91 93 96 290 121 141 486 176 241 718 6974 2244.2100000000 117 6974 91 91 2241.5800000000 2245.6100000000 4.0300000000 427 3975 0.3750000000 1 16 2244.5400000000 5657.4009356478 91 100 12680.5934065934 False False 13471 12799 7648 18021 7364 22990 12035 13493 18447 26454 10455 16605 7926 15367 13996 14005 15674 16884 13644 20305 15754 11229 16090 9083 13373 12708 14287 9178 13498 5210 17504 6813 6996 12701 3546 15098 12351 9330 11255 8374 19933 21721 10240 12862 12572 21011 7574 6041 10206 12376 7845 15104 15506 8709 19857 13627 8383 14016 17607 14984 21383 12216 9978 12155 11758 5380 14306 15518 13858 5305 13492 9608 9163 13259 11655 3337 10093 15533 10311 8368 24355 20821 10682 14049 9705 6245 8687 4303 17778 9813 8685 6975 2247.0100000000 117 6975 6 6 2246.5400000000 2247.6200000000 1.0800000000 428 8953 1.0000000000 1 1 2247.0100000000 2776.6666666666 6 60 2776.6666666666 False False 4013 285 2222 2710 2386 5044 6976 2258.5500000000 117 6976 77 61 2257.3800000000 2261.7300000000 4.3500000000 431 8958 1.0000000000 1 1 2258.5500000000 125.9672131147 61 100 125.9672131147 False False 121 140 79 66 180 55 151 199 136 85 85 136 76 78 178 132 105 73 111 165 154 295 173 109 189 108 303 91 128 56 126 227 122 85 145 83 82 327 123 132 107 78 93 135 189 64 92 98 90 143 134 79 58 108 118 123 58 105 137 166 100 6977 2264.9500000000 117 6977 43 39 2264.0600000000 2265.8900000000 1.8300000000 432 3939 2.0000000000 1 1 2264.9500000000 197.2564102564 39 100 197.2564102564 False False 139 77 95 260 77 265 98 91 501 201 117 115 182 423 139 99 104 136 266 83 109 69 148 434 286 71 358 452 487 88 66 74 238 72 103 377 72 230 491 6978 2272.8400000000 117 6978 83 82 2272.1700000000 2274.0000000000 1.8300000000 435 5506 1.0000000000 2 5 2272.8800000000 435.6824058015 82 100 735.0121951219 False False 355 471 287 782 564 696 529 1139 479 1802 1178 582 882 600 124 436 937 881 459 675 613 1050 1129 1063 2844 477 157 243 451 1053 121 592 888 237 885 326 1759 497 1053 461 1028 3018 2061 662 1166 546 786 2667 773 991 462 849 96 676 646 944 79 206 359 414 373 637 552 476 455 374 494 431 570 694 373 342 774 175 576 698 247 1651 317 1022 700 154 6979 2286.3200000000 117 6979 66 66 2284.7400000000 2289.7100000000 4.9700000000 438 4067 0.9178082191 3 146 2286.2100000000 18992.3300824929 66 100 81532.6060606061 False False 88234 54175 79808 76678 894 125326 110793 140022 67045 59373 100536 175433 128068 66637 36102 95034 75874 161095 365 166736 45013 402 16454 145138 85097 109440 56197 62365 57091 188022 77132 117163 22208 137292 175246 137683 38528 54536 70231 169988 169618 180621 76565 28360 67175 65329 90112 330 13422 68695 122376 62843 39479 21286 38823 33948 390 109260 811 41799 52857 165966 55016 112593 18768 171256 6980 2291.6800000000 117 6980 83 83 2290.6900000000 2295.1800000000 4.4900000000 438 4062 0.8023255813 4 86 2291.2600000000 39980.6050446905 83 100 12938.4939759036 False False 17420 6989 126 9725 137 341 340 10040 265 19700 14502 36082 8566 158 274 6712 11949 72113 27522 7870 4122 12592 9424 26281 35688 5171 238 184 2007 20853 185 10543 16422 11353 7915 7664 44872 9735 16590 2754 19649 41779 22175 4539 6600 207 8522 36190 62885 81404 9397 3365 277 8332 8620 10526 224 133 1466 8652 231 209 29003 147 162 7889 4776 2291 4417 140 3704 22251 275 5027 178 6614 45448 10517 16437 2347 80987 140 339 6981 2301.7600000000 117 6981 66 65 2300.5100000000 2302.6000000000 2.0900000000 440 4673 36.0000000000 1 1 2301.7600000000 4006.8000000000 65 100 4006.8000000000 False False 7420 1107 1363 1406 887 2352 1923 12937 1248 1132 1723 24556 12095 1204 717 1601 1298 3400 255 4113 837 145 337 2898 1425 2186 4922 1145 1114 5056 1345 2362 473 2615 4823 2795 807 1074 1200 4013 20680 27209 1470 579 1177 1228 1579 255 1319 11853 1134 698 299 727 565 1125 10699 256 611 1078 17816 5115 2085 380 26196 6982 2304.3400000000 117 6982 9 9 2303.8600000000 2305.0100000000 1.1500000000 441 4731 5.0000000000 1 1 2304.3400000000 250.7777777777 9 80 250.7777777777 False False 67 107 98 498 378 302 68 100 639 6983 2309.3300000000 117 6983 23 20 2308.4700000000 2310.6500000000 2.1800000000 445 8959 1.0000000000 1 1 2309.3300000000 193.4500000000 20 100 193.4500000000 False False 183 464 83 95 143 176 63 220 92 99 127 90 63 186 132 838 244 273 84 214 6984 2323.6000000000 117 6984 41 36 2322.3300000000 2324.7200000000 2.3900000000 450 6670 3.0000000000 1 1 2323.6000000000 116.7777777777 36 67 116.7777777777 False False 82 72 70 120 77 145 186 65 75 104 317 58 141 154 144 143 111 63 233 107 80 124 50 119 66 205 58 87 152 53 224 78 160 86 71 124 6985 2326.6000000000 117 6985 14 12 2325.5400000000 2328.6500000000 3.1100000000 450 8962 1.0000000000 1 1 2326.6000000000 117.0000000000 12 80 117.0000000000 False False 183 94 72 181 66 64 68 93 115 57 224 187 6986 2329.9400000000 117 6986 6 5 2329.5100000000 2330.1300000000 0.6200000000 451 8961 1.0000000000 1 1 2329.9400000000 111.8000000000 5 50 111.8000000000 False False 100 114 82 87 176 6987 2335.5400000000 117 6987 22 20 2334.7000000000 2336.9100000000 2.2100000000 454 8960 1.0000000000 1 1 2335.5400000000 75.3500000000 20 83 75.3500000000 False False 63 70 123 67 69 82 80 63 72 90 74 58 87 57 65 64 82 53 121 67 6988 2341.9300000000 117 6988 5 5 2341.7600000000 2342.1100000000 0.3500000000 457 4621 0.8333333333 4 48 2341.8200000000 2044.2993612108 5 100 2729.0000000000 False False 3428 2620 1590 2055 3952 6989 2352.0000000000 117 6989 112 77 2346.9100000000 2353.8700000000 6.9600000000 462 8963 1.0000000000 1 1 2352.0000000000 319.0259740259 77 100 319.0259740259 False False 251 178 207 83 214 247 97 1750 212 328 255 240 212 273 733 518 316 148 258 103 198 1187 609 144 65 712 102 414 119 216 209 281 188 169 567 269 262 125 370 464 173 154 186 85 203 625 461 704 139 94 68 222 154 358 80 82 305 177 306 87 59 169 71 156 236 984 307 137 1925 278 205 611 136 196 908 71 160 6990 2359.6200000000 117 6990 83 83 2359.0000000000 2360.1100000000 1.1100000000 463 4760 0.8135593220 10 59 2359.5600000000 870.3079870979 83 100 1381.9156626506 False False 1945 673 601 2043 579 1797 1129 2012 1579 973 1878 2714 927 1192 1665 2180 2008 2698 2010 1928 445 2755 1615 1778 1315 1257 822 1016 689 1338 723 2118 959 1100 1531 613 2498 922 1146 387 1643 2244 874 511 1387 784 1102 1907 2445 4122 1252 1268 1059 1424 1696 1733 1123 725 718 919 1397 792 2055 771 1088 865 1418 839 648 665 1416 1377 1046 1616 978 1033 2208 907 728 223 3620 1073 1442 6991 2369.4300000000 117 6991 5 5 2369.0600000000 2369.6600000000 0.6000000000 466 4752 8.0000000000 1 1 2369.4300000000 614.6000000000 5 100 614.6000000000 False False 741 659 438 186 1049 6992 2372.0800000000 117 6992 7 7 2371.4100000000 2372.4200000000 1.0100000000 467 8013 0.2500000000 8 12 2371.7500000000 119.8585554778 7 67 94.2857142857 False False 73 75 168 159 57 55 73 6993 2376.3200000000 117 6993 7 6 2375.8900000000 2377.6000000000 1.7100000000 469 8966 1.0000000000 1 1 2376.3200000000 168.3333333333 6 100 168.3333333333 False False 268 146 97 68 98 333 6994 2388.2200000000 117 6994 104 74 2386.3000000000 2391.3000000000 5.0000000000 473 8964 1.0000000000 1 1 2388.2200000000 117.1486486486 74 100 117.1486486486 False False 138 154 108 71 199 97 148 132 128 121 208 125 85 90 101 75 127 134 98 154 121 71 121 194 124 81 60 96 83 76 151 77 64 169 62 97 120 268 213 147 150 63 77 173 61 102 55 63 73 118 101 103 104 110 87 134 81 115 214 141 92 104 145 130 215 178 154 152 65 134 59 93 67 68 6995 2395.4100000000 117 6995 5 5 2395.1700000000 2395.8900000000 0.7200000000 477 8965 1.0000000000 1 1 2395.4100000000 128.0000000000 5 80 128.0000000000 False False 145 60 115 56 264 6996 2405.7300000000 117 6996 5 5 2405.3200000000 2405.8400000000 0.5200000000 481 4544 0.8000000000 2 10 2405.6700000000 562.6991575539 5 100 1858.4000000000 False False 2391 1721 1077 1578 2525 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 6997 2411.6100000000 117 6997 82 78 2410.6900000000 2412.4300000000 1.7400000000 481 6199 0.4444444444 5 9 2411.6800000000 958.6125151865 78 100 436.9102564102 False False 302 144 133 685 235 281 158 579 287 655 944 558 432 333 102 416 750 720 437 571 297 614 530 622 1128 416 109 182 551 94 566 468 215 343 203 784 270 619 217 521 1306 793 351 481 214 642 1093 787 1016 252 309 502 571 812 83 158 270 195 204 458 206 200 171 297 118 248 264 391 91 421 548 661 268 620 171 969 385 82 6998 2414.3800000000 117 6998 5 5 2414.1200000000 2414.6300000000 0.5100000000 481 4532 0.4444444444 14 45 2414.5400000000 486.8848831592 5 100 580.8000000000 False False 858 392 396 337 921 6999 2429.5100000000 117 6999 5 5 2428.5200000000 2430.0000000000 1.4800000000 487 8967 1.0000000000 1 1 2429.5100000000 95.8000000000 5 60 95.8000000000 False False 76 213 61 60 69 7000 2442.9000000000 117 7000 79 63 2436.6100000000 2443.7500000000 7.1400000000 491 8969 1.0000000000 1 1 2442.9000000000 100.9365079365 63 100 100.9365079365 False False 76 67 70 76 83 187 83 183 197 53 95 60 102 85 129 115 108 80 132 83 104 114 83 74 120 109 125 79 83 68 193 85 100 134 62 157 70 82 101 131 71 82 74 95 97 101 76 66 134 80 112 167 67 55 93 101 84 131 92 118 155 106 64 7001 2454.0800000000 117 7001 80 70 2452.1600000000 2456.0900000000 3.9300000000 491 8970 1.0000000000 1 1 2454.0800000000 121.3571428571 70 100 121.3571428571 False False 81 100 55 81 148 122 121 114 421 146 131 62 103 83 111 107 53 88 162 105 130 159 135 95 253 108 125 71 65 64 170 66 122 61 193 213 62 109 94 314 100 117 58 149 144 160 107 86 108 69 79 100 109 60 88 94 75 93 61 118 130 85 66 527 208 113 139 75 105 69 7002 2458.2400000000 117 7002 24 24 2457.1900000000 2459.0900000000 1.9000000000 492 5597 3.0000000000 1 1 2458.2400000000 369.8333333333 24 100 369.8333333333 False False 100 115 68 74 1606 121 157 117 205 1500 151 656 108 112 162 95 190 77 145 687 1928 186 171 145 7003 2481.1200000000 117 7003 59 51 2480.4900000000 2482.0200000000 1.5300000000 501 8968 1.0000000000 1 1 2481.1200000000 88.0784313725 51 100 88.0784313725 False False 58 63 62 71 83 147 64 80 89 103 68 84 111 66 125 135 102 156 69 55 94 61 70 79 133 107 69 132 96 90 70 156 112 138 68 50 71 69 95 58 61 79 74 66 77 80 83 95 67 138 63 582c8556-f5a9-462d-b956-1e81f69195d3 NA A251003 101 True False False 1 7004 2493.8000000000 117 7004 14 14 2493.3700000000 2494.0000000000 0.6300000000 505 8972 0.5000000000 1 4 2493.8100000000 503.5462040678 14 100 406.5000000000 False False 253 358 269 1555 93 334 408 268 231 552 238 374 294 464 7005 2496.9200000000 117 7005 18 16 2495.8300000000 2497.5400000000 1.7100000000 506 8973 1.0000000000 2 2 2496.9000000000 108.6527264096 16 83 186.1250000000 False False 270 437 88 216 76 67 232 64 88 85 50 98 583 332 56 236 7006 2513.6600000000 117 7006 8 8 2513.2600000000 2513.7400000000 0.4800000000 510 8971 1.0000000000 1 1 2513.6600000000 182.7500000000 8 80 182.7500000000 False False 150 182 71 264 54 88 584 69 7007 2515.5400000000 117 7007 16 13 2514.5800000000 2516.7700000000 2.1900000000 510 4608 0.2187500000 10 32 2515.3500000000 256.6463372414 13 83 172.5384615384 False False 92 304 220 111 166 200 186 251 75 271 85 190 92 7008 2524.2800000000 117 7008 14 14 2523.7800000000 2525.5000000000 1.7200000000 512 8975 1.0000000000 1 1 2524.2800000000 85.8571428571 14 67 85.8571428571 False False 59 58 75 85 65 143 61 73 178 111 68 63 57 106 7009 2538.4300000000 117 7009 10 9 2536.6300000000 2539.3000000000 2.6700000000 515 8974 1.0000000000 1 1 2538.4300000000 81.3333333333 9 83 81.3333333333 False False 63 100 53 61 126 84 79 68 98 7010 2546.5000000000 117 7010 14 13 2545.8900000000 2547.1400000000 1.2500000000 516 8976 1.0000000000 1 1 2546.5000000000 124.7692307692 13 83 124.7692307692 False False 74 233 92 140 80 122 142 65 164 95 207 113 95 7011 2550.9000000000 117 7011 18 17 2550.2300000000 2552.2300000000 2.0000000000 517 6957 0.1875000000 14 16 2550.7700000000 129.6362649832 17 100 108.2941176470 False False 89 88 126 119 59 158 99 102 92 53 146 80 91 112 183 130 114 7012 2553.9900000000 117 7012 6 5 2553.3600000000 2554.7500000000 1.3900000000 518 8271 0.7000000000 7 10 2553.9000000000 362.1909106886 5 100 543.6000000000 False False 447 264 698 69 1240 7013 2561.0900000000 117 7013 25 24 2560.4000000000 2561.7100000000 1.3100000000 520 8977 1.0000000000 1 1 2561.0900000000 107.7500000000 24 100 107.7500000000 False False 96 123 76 150 76 140 69 68 96 67 139 92 127 84 85 57 105 145 219 56 124 137 63 192 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 7014 2572.0000000000 117 7014 88 86 2570.8400000000 2572.7200000000 1.8800000000 524 4972 0.6666666666 1 6 2571.9500000000 1218.1661623009 86 100 1209.4534883720 False False 875 1462 2443 396 1615 4313 1055 3813 3696 96 333 507 971 1277 1931 692 537 410 1100 1546 778 989 2189 2906 1065 2064 585 478 1770 76 1345 1155 725 880 1195 490 1115 1131 1882 1082 1056 518 1052 822 473 676 2353 1938 372 2255 1300 1101 1228 1632 719 402 736 909 703 892 507 1014 692 2349 1543 845 2985 1267 1810 800 515 266 1748 1352 584 139 2707 423 683 1070 772 195 483 1543 2823 793 7015 2577.7800000000 117 7015 8 8 2577.4500000000 2579.1100000000 1.6600000000 525 7613 0.3750000000 7 8 2577.6400000000 100.0000000000 8 80 110.7500000000 False False 135 189 70 86 60 72 135 139 7016 2586.7100000000 117 7016 53 50 2585.4600000000 2588.3800000000 2.9200000000 527 6596 0.7692307692 3 13 2586.6800000000 367.7928123115 50 83 130.8600000000 False False 114 79 91 62 137 134 105 220 280 113 69 138 247 62 328 94 108 226 54 262 102 117 78 191 104 175 165 144 137 88 183 116 225 132 165 193 75 64 57 65 86 56 93 208 83 127 116 57 93 125 7017 2605.2000000000 117 7017 96 94 2603.3800000000 2606.8500000000 3.4700000000 530 6163 0.8571428571 4 7 2605.1700000000 145.1769044499 94 100 496.0851063829 False False 781 450 161 310 201 1216 770 611 626 1179 293 1086 190 715 627 620 620 367 639 1038 385 574 981 335 474 640 469 381 284 192 1011 252 188 365 128 727 339 285 466 221 1180 1122 244 601 496 1140 225 252 439 383 187 82 270 908 294 1195 489 201 657 174 566 342 395 566 279 513 443 61 294 551 664 667 224 436 188 209 624 443 75 312 405 252 419 928 1072 763 504 378 144 288 121 1060 352 358 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 7018 2621.5300000000 117 7018 99 88 2619.1600000000 2624.8500000000 5.6900000000 531 5012 0.6558441558 6 154 2621.2200000000 26509.3219897935 88 100 71355.6022727273 False False 67793 57801 35505 88503 66602 98417 105619 102014 84548 12104 106804 73670 92713 71393 97774 41287 46945 97815 115609 95373 73282 37620 115519 105654 112949 8006 100126 41175 70440 54257 5974 31231 120516 18293 71604 115069 42654 96702 39023 85796 68586 114341 23359 116182 88733 114912 42947 96909 82745 83748 102006 114770 114414 63569 82158 25643 108945 63235 86412 30814 30192 33430 51160 96012 114211 97906 96319 74020 40553 54284 43099 31947 11089 52067 7909 77574 113341 17114 81778 72718 58000 102406 39384 97687 19766 114612 98690 23418 7019 2627.8500000000 117 7019 10 10 2626.9900000000 2628.1000000000 1.1100000000 533 8978 1.0000000000 1 1 2627.8500000000 133.8000000000 10 100 133.8000000000 False False 61 199 229 153 161 88 74 248 60 65 7020 2630.8000000000 117 7020 9 9 2628.9600000000 2632.0700000000 3.1100000000 534 8980 1.0000000000 1 1 2630.8000000000 68.3333333333 9 50 68.3333333333 False False 58 82 75 50 62 59 68 75 86 7021 2640.4300000000 117 7021 5 5 2640.2700000000 2641.0100000000 0.7400000000 538 8979 1.0000000000 1 1 2640.4300000000 65.4000000000 5 33 65.4000000000 False False 71 68 60 62 66 7022 2648.0400000000 117 7022 52 33 2644.2900000000 2649.8900000000 5.6000000000 541 8982 1.0000000000 1 1 2648.0400000000 113.8787878787 33 80 113.8787878787 False False 102 169 119 105 356 74 103 73 109 136 71 136 67 96 71 74 60 82 60 96 70 269 102 99 67 76 74 70 340 131 144 87 70 7023 2651.7000000000 117 7023 25 21 2650.7200000000 2653.0600000000 2.3400000000 542 8981 0.6666666666 2 3 2651.7000000000 100.0000000000 21 100 146.5714285714 False False 92 71 133 212 165 129 62 81 202 88 305 220 118 245 123 175 174 239 70 82 92 7024 2655.1700000000 117 7024 5 5 2654.7300000000 2656.0000000000 1.2700000000 543 8286 2.0000000000 1 1 2655.1700000000 164.0000000000 5 100 164.0000000000 False False 129 143 60 418 70 7025 2668.3100000000 117 7025 25 25 2667.7200000000 2669.1100000000 1.3900000000 546 4936 0.4166666666 6 60 2668.1800000000 1111.3349741961 25 100 452.8000000000 False False 135 869 638 385 708 357 233 382 168 904 208 111 193 189 301 71 1228 128 181 1562 295 1479 118 173 304 7026 2692.5300000000 117 7026 39 34 2691.2500000000 2694.3300000000 3.0800000000 554 8983 1.0000000000 1 1 2692.5300000000 229.6470588235 34 100 229.6470588235 False False 65 113 278 66 177 327 71 156 335 185 68 99 478 110 454 98 442 101 127 98 93 152 292 57 161 518 150 413 56 77 1069 657 167 98 7027 2701.1400000000 117 7027 30 30 2700.2600000000 2702.5700000000 2.3100000000 556 4896 2.0000000000 1 1 2701.1400000000 169.7333333333 30 100 169.7333333333 False False 83 185 131 131 130 242 116 147 90 114 247 169 122 249 89 164 84 71 112 66 238 180 245 252 58 110 992 61 163 51 7028 2706.3600000000 117 7028 63 51 2704.6000000000 2709.0100000000 4.4100000000 557 7000 2.0000000000 1 1 2706.3600000000 137.7450980392 51 100 137.7450980392 False False 93 77 75 174 177 221 309 130 78 126 319 64 326 99 155 320 288 80 82 64 81 169 69 97 173 228 69 84 53 208 100 182 69 172 228 208 73 57 65 284 60 88 56 75 205 58 115 113 103 114 112 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 7029 2716.1700000000 117 7029 44 39 2714.4600000000 2716.9700000000 2.5100000000 561 4902 0.8550724637 22 138 2716.5000000000 9523.4034471483 39 100 1297.3846153846 False False 79 68 96 117 67 63 9251 60 69 95 119 6315 85 7489 98 98 64 222 147 104 55 90 64 134 125 72 210 114 79 59 62 4798 63 120 19530 63 101 71 82 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 7030 2721.9600000000 117 7030 93 86 2721.2100000000 2723.5900000000 2.3800000000 562 4831 1.8571428571 5 21 2721.9200000000 7769.3927547129 86 100 842.3720930232 False False 100 332 147 543 272 356 571 491 274 9290 444 657 167 207 419 365 396 633 342 453 114 453 502 880 5948 792 238 147 274 5015 976 166 357 903 80 365 275 1638 359 893 86 1071 1011 490 108 289 338 495 818 215 309 439 293 248 485 358 495 267 157 68 316 186 495 144 382 282 310 122 69 99 201 115 6096 115 344 16002 157 209 229 184 58 423 78 276 481 197 7031 2733.4500000000 117 7031 42 33 2732.3900000000 2734.5900000000 2.2000000000 565 4825 5.0000000000 1 1 2733.4500000000 176.4242424242 33 100 176.4242424242 False False 163 77 79 227 65 217 190 209 555 62 66 78 122 80 67 97 84 64 111 74 106 156 89 564 586 154 208 95 204 71 331 470 101 7032 2739.0600000000 117 7032 66 62 2737.7100000000 2740.5200000000 2.8100000000 566 8984 1.0000000000 1 2 2738.9000000000 155.6853771662 62 100 149.3870967741 False False 108 225 81 171 152 80 113 179 191 66 118 57 141 150 76 167 223 102 134 89 213 195 134 74 86 184 230 199 80 190 391 182 256 208 77 88 99 226 206 104 60 196 198 284 329 64 61 146 58 100 235 106 194 138 60 89 161 235 230 70 138 65 7033 2742.4200000000 117 7033 6 6 2742.2900000000 2742.9000000000 0.6100000000 567 4866 0.7727272727 6 44 2742.4400000000 2246.3235613995 6 100 1834.1666666666 False False 2048 106 1378 1790 1132 4551 7034 2751.4200000000 117 7034 8 8 2751.0300000000 2751.8100000000 0.7800000000 568 7144 0.2727272727 9 11 2751.5100000000 122.1819542235 8 100 84.3750000000 False False 68 87 66 51 58 118 63 164 7035 2756.8400000000 117 7035 12 9 2755.6700000000 2757.7800000000 2.1100000000 570 8985 1.0000000000 1 1 2756.8400000000 80.4444444444 9 60 80.4444444444 False False 72 66 86 87 79 115 89 59 71 7036 2770.2000000000 117 7036 12 10 2769.2100000000 2771.3500000000 2.1400000000 572 8986 1.0000000000 1 1 2770.2000000000 83.1000000000 10 80 83.1000000000 False False 69 51 53 122 88 58 62 116 69 143 7037 2789.9900000000 117 7037 90 89 2787.3800000000 2793.5500000000 6.1700000000 576 5252 0.8750000000 4 8 2790.0800000000 247.2747697713 89 100 911.2696629213 False False 1459 655 269 401 2247 1360 1121 1145 2826 1999 441 1114 1062 1170 926 581 1093 1904 606 1108 1746 675 704 1138 680 738 1769 482 394 411 287 1411 439 317 778 413 2573 2108 426 1109 683 2504 406 431 643 544 343 225 426 1794 572 2221 949 293 1115 247 1052 613 485 931 878 655 196 466 846 1369 976 381 683 410 393 942 557 219 454 803 619 608 2371 2196 1117 956 482 253 272 283 2192 505 459 7038 2802.2400000000 117 7038 24 23 2801.3700000000 2803.6500000000 2.2800000000 578 7914 0.5555555555 7 9 2802.3400000000 338.6142833663 23 100 208.6521739130 False False 137 350 257 239 201 304 88 91 305 108 122 269 139 121 106 349 139 268 420 352 96 127 211 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 7039 2807.2000000000 117 7039 5 5 2806.7600000000 2807.2600000000 0.5000000000 579 5267 0.7272727272 1 55 2807.0300000000 3037.9509954438 5 100 5509.2000000000 False False 7595 3726 3046 3626 9553 7040 2809.7600000000 117 7040 34 32 2808.7600000000 2813.3300000000 4.5700000000 579 5265 0.3478260869 4 23 2809.4600000000 727.9447873662 32 100 252.8750000000 False False 222 345 77 59 66 418 60 160 259 370 318 119 258 268 359 220 761 230 430 228 107 407 93 215 350 460 453 148 63 238 268 63 7041 2820.5400000000 117 7041 48 39 2818.1300000000 2822.8800000000 4.7500000000 581 6621 1.5000000000 2 2 2820.6300000000 100.0000000000 39 100 164.8974358974 False False 120 136 182 184 280 290 101 139 323 79 351 145 226 74 332 84 70 69 78 135 161 215 146 137 65 190 129 141 135 219 214 66 516 207 82 154 92 87 77 7042 2824.2200000000 117 7042 8 7 2823.8500000000 2825.6800000000 1.8300000000 582 8895 1.0000000000 1 1 2824.2200000000 69.0000000000 7 50 69.0000000000 False False 54 61 68 52 55 137 56 7043 2828.7800000000 117 7043 8 5 2827.2700000000 2829.4700000000 2.2000000000 583 8896 1.0000000000 1 1 2828.7800000000 83.0000000000 5 50 83.0000000000 False False 70 117 84 71 73 7044 2832.9800000000 117 7044 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 8 162 2833.0900000000 9476.2379411668 5 100 14579.8000000000 False False 15018 7451 10968 7417 32045 7045 2848.2200000000 117 7045 7 7 2847.5700000000 2848.5000000000 0.9300000000 587 8894 0.6666666666 1 3 2847.9700000000 185.6008317872 7 67 155.2857142857 False False 302 105 91 241 124 113 111 7046 2852.4400000000 117 7046 27 24 2851.8000000000 2854.5900000000 2.7900000000 589 6149 0.3333333333 7 12 2852.3000000000 190.7740999110 24 100 99.4166666666 False False 85 88 65 63 82 71 69 82 120 106 75 94 94 200 160 136 94 210 93 79 91 79 86 64 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 7047 2866.3000000000 117 7047 5 5 2866.1800000000 2866.7000000000 0.5200000000 593 5203 0.7200000000 4 75 2866.2700000000 2027.2543896138 5 100 2467.6000000000 False False 2471 1140 1896 1293 5538 7048 2887.6900000000 117 7048 26 22 2885.8900000000 2888.5700000000 2.6800000000 597 8892 1.0000000000 1 1 2887.6900000000 91.0000000000 22 100 91.0000000000 False False 75 82 71 111 78 86 149 115 102 84 91 165 72 67 95 121 117 64 68 56 81 52 7049 2914.0400000000 117 7049 28 26 2912.9700000000 2915.2700000000 2.3000000000 602 8893 1.0000000000 1 1 2914.0400000000 117.3846153846 26 83 117.3846153846 False False 99 86 83 115 70 62 82 105 90 188 121 235 149 77 143 116 149 98 192 152 159 98 126 65 62 130 7050 2927.3000000000 117 7050 7 7 2926.7200000000 2927.8000000000 1.0800000000 603 8891 1.0000000000 1 1 2927.3000000000 70.1428571428 7 50 70.1428571428 False False 99 61 95 50 51 81 54 7051 2936.4200000000 117 7051 29 23 2935.2400000000 2937.7100000000 2.4700000000 604 7133 0.6000000000 3 10 2936.3300000000 368.5623359582 23 100 217.2608695652 False False 170 229 222 116 96 245 135 75 255 172 189 422 154 245 130 403 189 284 386 344 152 159 225 7052 2945.0700000000 117 7052 48 39 2942.7000000000 2948.3700000000 5.6700000000 606 6889 0.3333333333 4 15 2945.0300000000 240.5648596719 39 80 113.5641025641 False False 95 75 80 140 82 224 196 101 53 110 221 89 104 272 82 115 103 200 88 70 84 127 216 72 124 107 97 98 99 131 133 62 114 73 60 69 98 88 77 7053 2959.9800000000 117 7053 6 5 2959.1100000000 2960.5100000000 1.4000000000 611 8890 1.0000000000 1 1 2959.9800000000 70.6000000000 5 50 70.6000000000 False False 72 65 64 60 92 7054 2963.1200000000 117 7054 30 26 2961.4800000000 2964.9800000000 3.5000000000 612 8888 1.0000000000 1 1 2963.1200000000 79.5384615384 26 100 79.5384615384 False False 55 153 65 119 75 69 107 100 71 61 58 75 81 89 57 66 116 60 73 67 54 64 87 66 102 78 7055 3000.2300000000 117 7055 5 5 2999.9100000000 3000.6300000000 0.7200000000 620 8889 1.0000000000 1 1 3000.2300000000 130.4000000000 5 67 130.4000000000 False False 100 252 133 81 86 7056 3061.5400000000 117 7056 9 9 3060.8800000000 3063.1200000000 2.2400000000 633 6915 4.0000000000 1 1 3061.5400000000 87.0000000000 9 50 87.0000000000 False False 125 119 93 60 126 73 70 55 62 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 7057 3085.9400000000 117 7057 79 76 3084.3100000000 3088.7000000000 4.3900000000 638 5234 0.7500000000 7 12 3085.8400000000 161.6017289071 76 100 267.9605263157 False False 475 145 129 251 81 466 677 250 271 531 322 108 263 575 376 217 436 472 661 93 314 243 102 220 138 115 190 156 88 263 558 156 96 98 129 313 155 138 50 118 289 138 119 201 330 228 365 561 215 94 384 314 669 336 408 62 100 388 186 678 158 231 140 111 71 163 339 174 247 277 431 211 143 542 300 323 7058 3095.4500000000 117 7058 5 5 3094.8600000000 3096.2500000000 1.3900000000 641 5118 0.6363636363 22 55 3095.7300000000 360.6136911416 5 100 403.2000000000 False False 469 182 322 224 819 7059 3346.9800000000 117 7059 79 71 3344.0600000000 3349.4500000000 5.3900000000 697 5132 0.2878787878 12 66 3346.2800000000 2516.7251889131 71 100 491.3380281690 False False 157 66 92 628 91 598 162 147 276 2960 120 966 775 175 129 57 440 547 1502 206 641 226 137 168 676 475 110 60 129 1544 121 538 241 71 79 140 435 114 187 195 667 295 239 847 279 1521 1735 135 591 872 891 58 74 89 238 393 87 120 123 120 1062 194 74 5117 122 376 572 155 97 1172 189 7060 3352.2700000000 117 7060 7 7 3351.8300000000 3352.9000000000 1.0700000000 699 7162 0.8000000000 2 5 3352.2700000000 181.8817917117 7 100 507.4285714285 False False 534 74 170 512 65 247 1950 7061 3508.0700000000 117 7061 5 5 3507.1200000000 3508.8700000000 1.7500000000 746 8904 1.0000000000 1 4 3508.0800000000 169.7215154660 5 100 563.2000000000 False False 589 113 391 127 1596 7062 984.1400000000 118 7062 23 22 983.4200000000 985.3900000000 1.9700000000 1 7069 4.0000000000 1 1 984.1400000000 284.6363636363 22 67 284.6363636363 False False 142 633 189 242 189 199 212 120 177 256 251 163 224 315 232 174 213 205 541 1121 148 316 7063 988.6800000000 118 7063 92 92 988.2200000000 989.0800000000 0.8600000000 1 6865 1.0000000000 2 4 988.6800000000 520.3849663441 92 100 710.0543478260 False False 1393 157 1554 252 1368 1133 227 236 1901 208 1052 339 1833 1160 976 197 257 316 1540 2064 348 1061 352 346 170 258 120 2148 274 305 835 190 232 372 264 280 171 1162 168 231 393 410 64 906 289 1580 968 74 1264 323 1416 189 251 1940 1916 1620 214 169 298 203 296 335 132 206 966 139 359 186 288 1825 2103 893 1415 257 294 261 1383 303 286 81 249 324 336 221 185 2003 1361 1166 1099 2497 1662 277 7064 999.9100000000 118 7064 5 5 999.4400000000 1000.0000000000 0.5600000000 6 8903 1.0000000000 1 1 999.9100000000 104.6000000000 5 60 104.6000000000 False False 219 97 50 53 104 7065 1017.1500000000 118 7065 60 49 1014.6900000000 1018.1700000000 3.4800000000 10 8902 1.0000000000 1 1 1017.1500000000 131.4897959183 49 100 131.4897959183 False False 84 97 244 112 80 410 119 83 72 65 71 219 81 141 233 118 76 418 94 59 172 95 129 53 65 66 68 114 125 109 124 69 84 62 128 84 69 98 120 92 113 61 55 274 120 808 67 54 89 7066 1030.7900000000 118 7066 88 85 1029.9900000000 1031.7500000000 1.7600000000 15 8901 1.0000000000 1 1 1030.7900000000 111.2588235294 85 100 111.2588235294 False False 87 82 95 96 128 109 89 122 81 121 205 66 114 95 80 111 146 135 161 133 86 120 59 80 101 168 59 132 144 129 108 123 100 55 119 69 113 133 79 138 118 63 137 120 86 55 163 124 85 67 98 141 55 111 79 106 90 143 114 136 76 104 133 88 117 80 101 108 113 150 152 74 125 99 87 362 81 160 162 91 85 68 168 68 143 7067 1047.6100000000 118 7067 141 91 1043.1800000000 1050.2300000000 7.0500000000 20 8900 1.0000000000 1 1 1047.6100000000 178.3846153846 91 100 178.3846153846 False False 148 126 235 160 91 255 225 193 236 317 157 219 159 219 128 185 256 191 161 267 231 181 165 275 189 92 124 156 162 141 153 118 110 153 204 118 179 70 72 226 258 93 155 243 73 172 90 183 199 179 99 156 124 225 202 166 172 147 177 227 163 221 136 194 264 106 173 157 228 71 98 226 172 220 198 198 183 162 177 216 190 298 307 166 150 190 144 189 228 217 204 7068 1058.0300000000 118 7068 5 5 1057.4900000000 1058.2200000000 0.7300000000 20 8899 1.0000000000 1 1 1058.0300000000 70.2000000000 5 33 70.2000000000 False False 84 50 55 67 95 7069 1061.4800000000 118 7069 36 32 1060.5900000000 1062.3800000000 1.7900000000 21 8898 1.0000000000 1 2 1061.2000000000 304.8068867035 32 100 144.4687500000 False False 89 95 428 83 172 52 78 126 96 74 345 468 88 81 75 104 80 82 65 81 77 116 69 62 65 80 55 346 82 636 137 136 7070 1066.0600000000 118 7070 74 64 1064.8900000000 1066.5700000000 1.6800000000 21 8897 1.0000000000 1 1 1066.0600000000 88.0937500000 64 100 88.0937500000 False False 79 84 67 58 109 82 78 138 61 101 108 88 61 119 108 67 86 61 91 86 89 129 88 68 87 60 114 119 80 119 66 108 113 100 106 142 108 68 81 62 79 81 76 87 54 69 85 95 80 104 74 76 77 87 73 69 73 172 85 64 105 78 83 73 7071 1077.5300000000 118 7071 42 38 1075.8900000000 1078.4000000000 2.5100000000 24 6799 2.0000000000 1 1 1077.5300000000 196.2105263157 38 83 196.2105263157 False False 211 128 71 939 135 154 68 83 1210 71 62 65 178 125 165 153 98 236 128 62 77 295 211 78 134 174 61 88 158 216 74 164 143 132 149 794 61 105 7072 1087.6100000000 118 7072 243 92 1083.5400000000 1093.2300000000 9.6900000000 27 61 3.0000000000 1 1 1087.6100000000 997.8043478260 92 100 997.8043478260 False False 721 462 349 448 358 811 272 837 605 10240 740 1027 378 895 198 512 692 595 1219 709 753 488 810 1298 992 111 5073 1751 456 94 409 5760 549 1552 250 524 1193 431 788 453 1957 962 898 281 910 1596 576 61 651 899 88 72 395 1059 1014 788 487 468 90 559 571 577 113 284 399 769 121 360 1865 444 68 301 566 461 528 327 98 629 5029 722 288 12672 930 125 585 477 533 730 269 660 376 307 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 7073 1103.6800000000 118 7073 94 93 1102.9200000000 1104.1900000000 1.2700000000 30 82 1.0000000000 27 28 1103.6900000000 117.2568839354 93 100 360.5806451612 False False 284 341 205 220 172 531 243 222 422 443 268 260 133 445 234 620 437 288 231 385 489 350 306 346 182 497 308 201 274 259 554 450 578 197 375 141 80 382 358 320 85 577 106 500 274 354 309 447 760 233 175 466 260 85 206 255 361 333 371 562 198 411 425 500 658 516 550 228 207 286 279 499 348 529 312 592 785 613 620 348 345 331 663 507 255 331 127 304 481 448 132 210 746 7074 1111.4700000000 118 7074 5 5 1111.0700000000 1112.0600000000 0.9900000000 32 97 3.5000000000 2 2 1111.5600000000 100.0000000000 5 100 108.4000000000 False False 156 66 76 81 163 7075 1123.4800000000 118 7075 13 11 1122.5700000000 1124.7600000000 2.1900000000 34 6814 0.2857142857 13 14 1123.1400000000 135.6757955233 11 40 88.8181818181 False False 57 104 122 60 73 95 140 82 73 83 88 7076 1131.4300000000 118 7076 86 83 1130.5600000000 1133.2700000000 2.7100000000 36 6469 0.7500000000 20 20 1131.4700000000 100.0000000000 83 100 352.2409638554 False False 335 361 362 290 465 206 92 130 495 131 471 266 491 247 165 99 183 484 373 85 804 624 317 518 703 588 309 304 547 324 263 272 62 211 86 664 117 164 693 449 136 510 546 62 88 89 470 361 605 676 183 132 545 298 400 429 637 711 322 110 276 587 303 254 372 303 341 278 267 630 341 59 165 228 1079 424 142 202 96 481 59 127 1162 7077 1146.1000000000 118 7077 46 41 1145.1600000000 1146.6600000000 1.5000000000 40 8207 0.4000000000 2 5 1146.0500000000 112.9967959390 41 100 78.6341463414 False False 92 78 57 74 83 135 61 69 87 63 52 76 88 57 69 75 123 60 74 78 70 105 73 79 68 150 91 56 60 67 62 70 87 67 111 61 80 74 60 91 91 7078 1163.0300000000 118 7078 5 5 1162.8100000000 1163.5600000000 0.7500000000 43 7025 0.7777777777 3 9 1163.1300000000 673.2534135270 5 100 1317.0000000000 False False 2101 1382 638 1390 1074 7079 1177.6200000000 118 7079 27 23 1176.8100000000 1179.3700000000 2.5600000000 49 128 13.0000000000 1 1 1177.6200000000 209.1304347826 23 100 209.1304347826 False False 283 163 278 57 266 103 187 241 251 174 290 312 287 286 167 279 245 153 91 207 327 90 73 7080 1197.4600000000 118 7080 94 94 1196.9200000000 1198.7300000000 1.8100000000 53 142 0.7500000000 2 4 1197.4600000000 750.8182150970 94 100 956.2127659574 False False 1356 1742 1454 351 276 2646 319 1873 2102 215 701 265 461 1673 465 1460 1002 257 545 1449 1150 1767 881 1897 710 181 154 673 720 178 962 216 2110 707 1006 1076 1354 895 1985 1504 960 1618 439 981 777 751 773 179 1365 1891 393 159 372 945 536 595 1908 1173 1257 167 452 1398 623 1130 850 1156 1315 139 245 453 1776 569 166 1716 1344 2453 1319 958 661 2151 231 1618 176 238 2572 162 1004 408 1029 583 960 338 403 1311 7081 1206.0800000000 118 7081 66 60 1205.6600000000 1206.7300000000 1.0700000000 56 6056 1.0000000000 1 2 1206.0900000000 110.4111262248 60 100 94.3333333333 False False 61 65 78 85 72 60 164 73 55 168 134 88 80 101 84 71 98 82 90 82 100 115 74 61 75 129 126 110 104 80 69 120 109 76 85 100 98 95 79 79 89 120 75 105 76 77 98 125 150 102 60 183 97 66 110 61 98 64 111 118 7082 1216.5400000000 118 7082 66 55 1215.7400000000 1217.1700000000 1.4300000000 57 8906 1.0000000000 1 1 1216.5400000000 74.3090909090 55 83 74.3090909090 False False 83 64 94 139 118 54 83 78 84 97 80 77 85 57 71 68 87 68 65 70 72 55 66 76 60 58 77 83 60 64 55 56 83 59 73 144 64 75 80 65 70 60 64 62 73 62 74 85 82 67 66 70 68 68 69 aa3e2af0-ab7a-4a1e-a391-199c049d7162 Butyric acid, 4-hydroxy- Acid (Hydroxy) M000428 101 DL- C4H8O3 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) 591-81-1 ChEBI:30830 C00989 9fdfbe4a-c9ed-4cb3-9bbe-e8097648209d Butanoic acid, 4-hydroxy- (2TMS) A126002 101 C10H24O3Si2 55133-95-4 True False False 1 7083 1232.1200000000 118 7083 40 40 1231.6200000000 1233.3300000000 1.7100000000 64 6848 1.0000000000 5 6 1232.1700000000 193.1144575388 40 67 307.6500000000 False False 209 189 205 93 331 487 268 202 397 263 184 507 119 471 294 491 368 492 420 171 345 435 540 357 136 583 334 125 424 595 417 94 435 69 423 327 139 157 138 72 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 7084 1236.7000000000 118 7084 94 94 1236.2500000000 1237.3700000000 1.1200000000 67 172 1.0000000000 5 26 1236.7100000000 2611.8346391476 94 100 11013.6702127660 False False 10788 13339 8068 8613 7627 15492 14986 14610 15760 12662 12135 14369 8284 14876 9196 14837 17189 9629 15359 13528 12264 9978 12705 11482 14777 10935 8464 12726 7544 7356 11825 8899 8584 9514 7889 10856 12501 7607 13140 7936 14513 13987 8649 10088 9371 14888 8725 11187 9537 9218 8055 7306 9665 13103 10724 14599 13788 7862 10407 7213 9455 11861 12118 12869 7153 13179 9869 6972 9194 13499 16745 10469 9760 9895 7910 9145 10262 11417 8117 8880 11339 10276 12009 16142 15577 10018 13972 9699 7731 8301 7912 13831 10215 8280 7085 1253.6000000000 118 7085 88 88 1252.9900000000 1254.5800000000 1.5900000000 71 187 1.0000000000 9 22 1253.6400000000 632.4003263731 88 100 3067.4431818181 False False 1668 874 761 4455 3718 1588 3682 3397 1186 447 7511 7830 3599 2196 3771 711 1169 5603 6944 2195 2518 1203 4088 4527 5916 258 10590 1340 2437 513 223 1079 4580 508 1532 3268 1060 3075 820 7742 1404 5643 891 4740 11581 8087 1763 3481 3661 6569 9619 5169 6650 913 3033 388 4793 2487 5829 413 545 710 1165 2522 4653 2574 3381 1074 759 1089 682 1399 328 1322 157 2003 3512 415 2156 2249 2199 4605 1379 7121 798 7819 4979 644 7086 1259.5000000000 118 7086 174 94 1258.8400000000 1263.5100000000 4.6700000000 72 5989 7.0000000000 1 1 1259.5000000000 660.9893617021 94 100 660.9893617021 False False 514 631 449 359 471 960 578 746 902 2759 579 746 300 860 398 795 753 428 600 934 615 492 542 786 554 662 1286 730 461 301 753 2362 489 525 425 563 384 467 504 452 711 870 333 588 397 743 752 534 661 498 367 469 402 768 600 680 717 557 554 480 306 738 330 769 468 683 651 482 314 546 937 441 554 610 475 472 563 852 449 553 1409 682 590 2881 961 377 571 449 488 583 457 698 430 568 7087 1274.9400000000 118 7087 10 10 1274.8200000000 1275.2700000000 0.4500000000 77 226 1.3333333333 2 3 1275.0900000000 100.0000000000 10 100 209.8000000000 False False 136 74 449 54 297 222 57 58 340 411 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 7088 1290.8000000000 118 7088 89 88 1290.3100000000 1291.8700000000 1.5600000000 83 239 1.0000000000 7 9 1290.8400000000 244.2544016611 88 100 754.2500000000 False False 686 499 283 806 422 596 379 870 494 738 1152 1239 885 550 403 249 533 962 1929 908 632 316 846 1068 2612 426 1785 473 167 239 373 379 1727 143 653 1484 523 708 477 2977 708 1520 258 1638 1853 1085 392 790 377 865 1717 1507 1761 554 570 146 827 705 981 161 220 284 649 324 432 1265 409 413 511 471 276 358 80 421 267 853 325 542 585 152 482 1350 528 1189 221 2058 525 178 7089 1296.4300000000 118 7089 33 28 1296.0300000000 1297.5500000000 1.5200000000 85 311 0.3928571428 19 28 1296.2800000000 253.1823593071 28 100 218.5000000000 False False 315 138 148 385 321 125 148 317 265 294 217 424 226 299 271 167 269 285 115 113 265 216 266 102 111 137 59 120 7090 1302.2200000000 118 7090 50 45 1301.5800000000 1303.3600000000 1.7800000000 89 367 5.0000000000 1 1 1302.2200000000 234.5555555555 45 100 234.5555555555 False False 69 152 2068 109 143 60 50 137 89 95 86 90 67 129 1156 92 1027 132 126 187 74 133 136 131 116 151 171 91 90 56 80 129 71 54 57 66 820 77 1445 87 98 72 116 64 106 7091 1309.8200000000 118 7091 68 59 1309.3200000000 1310.4900000000 1.1700000000 90 7343 0.6666666666 1 3 1309.8200000000 190.7398061043 59 100 101.1355932203 False False 106 130 82 94 120 51 109 141 67 85 58 161 145 62 127 166 76 101 64 72 133 93 121 62 103 179 62 95 67 91 141 68 100 66 56 57 101 71 83 135 83 127 75 112 145 57 99 129 129 96 74 149 115 110 172 111 88 70 125 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 7092 1320.2400000000 118 7092 88 88 1319.6700000000 1320.6400000000 0.9700000000 95 289 1.0000000000 20 24 1320.3000000000 153.1438489701 88 100 417.5568181818 False False 286 249 249 691 425 542 513 811 629 188 681 1051 423 173 357 571 671 690 747 337 589 108 642 656 549 185 791 391 321 255 125 161 392 356 665 420 188 459 223 551 215 291 100 330 973 501 139 587 235 576 893 412 474 228 492 340 604 625 758 521 246 155 270 475 620 381 439 361 257 246 109 179 294 317 163 334 472 169 327 212 412 453 164 568 114 562 332 509 7093 1333.2600000000 118 7093 26 20 1332.5400000000 1334.0700000000 1.5300000000 102 8910 1.0000000000 1 1 1333.2600000000 66.8000000000 20 50 66.8000000000 False False 65 73 58 55 83 64 56 73 67 53 73 57 58 67 64 74 76 63 66 91 7094 1335.6700000000 118 7094 5 5 1335.5000000000 1335.7100000000 0.2100000000 103 408 13.6666666666 1 3 1335.6700000000 337.0176182701 5 100 471.4000000000 False False 729 461 455 217 495 7095 1346.1900000000 118 7095 17 16 1345.7800000000 1346.7000000000 0.9200000000 110 384 0.2727272727 9 11 1346.2300000000 123.2817899811 16 83 89.6250000000 False False 131 83 91 120 84 55 75 72 70 145 58 70 71 184 63 62 7096 1350.9600000000 118 7096 59 49 1350.1200000000 1351.5500000000 1.4300000000 111 5318 0.7500000000 7 8 1351.0200000000 271.2016802190 49 100 172.5510204081 False False 71 199 79 182 68 65 576 231 351 143 194 135 97 114 153 278 79 55 61 115 188 79 72 81 214 188 62 199 359 648 142 280 317 148 181 237 190 367 118 63 126 80 135 122 120 60 283 85 65 7097 1360.2700000000 118 7097 27 23 1359.5200000000 1360.9900000000 1.4700000000 115 8907 1.0000000000 1 2 1360.0400000000 137.3043409696 23 80 86.3043478260 False False 69 76 74 79 141 70 105 84 61 75 104 72 103 54 65 59 52 66 66 84 91 267 68 7098 1368.8000000000 118 7098 47 43 1368.1600000000 1370.0600000000 1.9000000000 118 8909 0.5000000000 1 4 1368.8000000000 143.1972612834 43 100 88.6976744186 False False 65 75 70 103 152 94 79 95 70 58 60 84 64 55 64 71 78 123 56 58 94 139 93 73 127 80 71 105 112 61 101 72 101 130 68 67 60 90 305 63 66 78 84 7099 1376.3000000000 118 7099 76 62 1374.8100000000 1376.9900000000 2.1800000000 119 8908 0.3333333333 2 6 1376.4300000000 386.3248234947 62 100 140.6129032258 False False 116 102 150 67 55 59 58 131 374 148 338 60 75 109 206 63 64 298 63 257 102 198 100 85 172 129 191 122 106 141 372 205 65 196 249 417 119 179 157 271 66 134 84 51 203 73 54 59 50 64 125 93 70 87 85 275 69 179 101 171 74 182 7100 1391.1600000000 118 7100 74 73 1390.4300000000 1391.5800000000 1.1500000000 125 477 0.8400000000 20 25 1391.2200000000 134.3572835543 73 100 281.6712328767 False False 216 399 152 228 126 232 236 337 272 205 135 460 113 571 259 194 390 698 271 354 229 205 53 195 570 114 277 235 722 157 222 348 414 282 598 159 227 196 394 172 315 210 62 137 258 237 209 508 184 192 718 146 172 182 512 95 393 128 183 402 294 214 370 333 300 443 591 162 251 204 213 200 127 7101 1406.3800000000 118 7101 43 34 1405.6900000000 1406.8600000000 1.1700000000 130 457 4.0000000000 1 1 1406.3800000000 90.5588235294 34 100 90.5588235294 False False 76 111 70 73 259 54 86 209 93 62 119 57 103 104 63 73 199 55 92 92 51 63 84 73 93 73 70 110 78 79 68 64 61 62 7102 1411.8200000000 118 7102 75 73 1411.2300000000 1412.2000000000 0.9700000000 132 521 0.9130434782 18 23 1411.8800000000 145.3094701471 73 100 291.1369863013 False False 272 452 183 249 140 201 277 275 363 161 185 449 175 445 201 201 246 646 365 359 210 289 329 538 128 294 266 734 238 246 367 413 347 488 140 230 237 430 298 301 230 94 136 337 248 266 482 150 219 575 282 153 177 450 135 322 166 195 400 357 226 292 343 320 341 525 246 239 306 216 242 159 56 7103 1421.9500000000 118 7103 89 86 1421.3100000000 1423.7100000000 2.4000000000 136 515 0.8333333333 9 18 1421.9600000000 268.6541167101 86 100 740.8139534883 False False 840 830 577 532 331 1301 142 1182 1240 263 411 337 401 551 528 543 695 258 725 1425 1262 307 1254 983 1066 116 776 1022 373 193 723 1551 354 1266 1198 726 1165 1070 1880 1072 701 435 1245 806 638 468 785 292 485 1129 839 535 1292 965 519 508 1339 530 473 395 688 1388 139 473 1097 452 971 838 1293 620 665 344 876 1239 68 334 1575 76 989 577 738 439 364 619 479 521 7104 1436.4600000000 118 7104 5 5 1436.0500000000 1436.6300000000 0.5800000000 141 7036 0.8333333333 11 12 1436.6000000000 118.7794609470 5 100 557.4000000000 False False 329 152 134 1883 289 7105 1440.1000000000 118 7105 5 5 1439.8500000000 1440.1400000000 0.2900000000 143 8913 1.0000000000 1 1 1440.1000000000 77.4000000000 5 100 77.4000000000 False False 90 68 65 71 93 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 7106 1445.4800000000 118 7106 5 5 1445.3200000000 1445.7400000000 0.4200000000 144 497 0.8684210526 11 38 1445.6500000000 938.9632623411 5 100 2589.8000000000 False False 1438 618 617 9083 1193 7107 1455.3800000000 118 7107 101 92 1454.5900000000 1456.1600000000 1.5700000000 149 8912 1.0000000000 1 1 1455.3800000000 118.7608695652 92 100 118.7608695652 False False 129 113 132 138 136 167 130 155 180 153 128 157 110 91 145 98 88 132 159 110 106 87 119 140 165 106 117 157 122 109 65 91 115 155 77 74 149 81 138 72 226 130 138 74 187 162 139 82 92 114 96 69 117 153 166 162 92 136 88 75 142 74 169 68 73 92 58 103 108 119 131 113 158 73 101 122 60 154 189 68 136 126 119 115 88 109 93 105 115 137 138 76 7108 1462.6500000000 118 7108 89 88 1462.0600000000 1464.1100000000 2.0500000000 150 557 2.9285714285 1 14 1462.8600000000 7615.7934759456 88 100 1951.1704545454 False False 338 925 11783 3792 3780 14569 140 864 13872 184 1096 2598 194 495 6119 129 2486 3328 306 467 1935 384 789 1076 6510 138 1281 1587 96 3377 124 408 3600 75 2514 2600 257 395 967 5933 1079 2674 274 3077 1432 914 335 629 3168 2242 1625 244 237 1424 320 87 2718 2017 2983 284 5589 221 1084 114 4546 572 4661 9519 1187 689 352 390 83 660 130 477 150 178 492 95 1042 282 302 787 282 333 8103 109 7109 1466.1600000000 118 7109 44 43 1465.8000000000 1466.5200000000 0.7200000000 151 534 0.4166666666 3 12 1466.1600000000 470.7959239016 43 100 194.3023255813 False False 230 264 138 59 163 195 199 178 93 67 152 215 478 54 131 221 142 98 132 252 88 236 80 155 71 108 140 58 208 159 197 323 202 345 243 212 121 1121 240 54 262 149 122 7110 1477.3000000000 118 7110 88 88 1476.6700000000 1478.1700000000 1.5000000000 156 736 0.8803418803 37 117 1477.3100000000 1820.1793968805 88 100 4641.3068181818 False False 11085 5857 5469 2809 1180 12208 222 5778 8634 1904 3603 1314 874 14187 1139 5086 4995 1342 2898 13875 5918 10494 3936 3718 1807 1200 3936 5598 285 4684 1217 6087 3181 2821 7744 3638 9116 5621 4269 2350 5495 1465 6355 2633 4340 1936 10859 4499 751 1398 6745 3209 2658 5238 3263 3016 1805 5639 2098 3762 3935 4581 5574 274 1136 15628 1749 8444 4502 7808 7275 8580 2081 8663 1220 10766 348 1871 12611 162 6066 2411 9025 3172 5000 1636 1263 3411 7111 1482.8300000000 118 7111 5 5 1482.6600000000 1482.9000000000 0.2400000000 158 795 0.7058823529 9 34 1482.7800000000 743.4726107809 5 100 928.4000000000 False False 1081 836 649 832 1244 7112 1490.6000000000 118 7112 43 39 1490.0900000000 1491.8000000000 1.7100000000 160 6824 0.3000000000 2 10 1490.6000000000 246.9601031401 39 100 92.9487179487 False False 88 78 82 83 79 95 76 78 142 169 65 174 59 171 60 79 262 92 132 160 73 109 62 68 71 79 97 114 76 60 67 58 73 56 71 54 64 85 64 7113 1502.3700000000 118 7113 19 18 1501.7100000000 1502.7600000000 1.0500000000 162 6494 3.7500000000 2 4 1502.4000000000 229.5658508299 18 100 348.2777777777 False False 442 444 195 519 455 66 183 287 230 215 399 260 426 69 896 191 499 493 7114 1509.3400000000 118 7114 21 21 1508.7100000000 1509.8000000000 1.0900000000 165 627 0.5384615384 17 26 1509.3400000000 303.0407026164 21 100 211.2380952380 False False 178 262 61 184 62 65 448 150 72 259 247 302 295 148 217 297 54 328 248 313 246 7115 1513.8700000000 118 7115 5 5 1513.3400000000 1514.0000000000 0.6600000000 166 668 8.0000000000 3 3 1513.8700000000 100.0000000000 5 100 246.6000000000 False False 455 389 147 102 140 7116 1521.8300000000 118 7116 83 56 1519.3500000000 1524.9100000000 5.5600000000 170 701 10.0000000000 1 1 1521.8300000000 279.3571428571 56 100 279.3571428571 False False 101 92 88 96 80 111 3823 121 63 72 79 128 90 174 59 168 137 1955 160 62 1372 99 54 86 57 161 63 90 108 122 116 68 57 82 94 63 58 72 77 89 97 63 157 59 72 106 87 73 1130 64 2649 109 88 92 98 53 7117 1528.1900000000 118 7117 83 83 1527.7100000000 1528.6900000000 0.9800000000 171 859 0.4705882352 9 17 1528.3600000000 307.7102401141 83 100 666.4096385542 False False 860 973 457 644 332 945 237 819 1037 682 563 402 688 388 503 763 459 702 1169 1046 417 648 649 1072 1024 705 120 313 566 1048 327 815 900 611 589 705 1655 1107 647 357 1029 1206 659 564 574 253 503 1211 551 650 889 478 368 509 1131 636 350 480 398 1054 146 402 1334 348 912 912 719 604 681 235 1008 948 177 1256 134 713 447 556 571 345 609 396 422 7118 1538.8800000000 118 7118 66 59 1538.2900000000 1539.4500000000 1.1600000000 174 8911 1.0000000000 1 1 1538.8800000000 84.2203389830 59 100 84.2203389830 False False 61 78 56 63 53 93 108 116 73 91 81 56 62 103 97 87 115 102 109 99 76 88 69 78 69 123 72 113 76 88 100 64 88 69 56 92 105 73 80 80 86 64 89 60 112 116 76 64 60 82 108 117 89 71 84 61 126 59 83 7119 1545.1700000000 118 7119 88 87 1544.7200000000 1545.5500000000 0.8300000000 179 892 1.0000000000 18 32 1545.1800000000 185.4567872521 87 100 484.3908045977 False False 694 687 285 447 180 473 114 494 633 1926 202 369 234 260 241 527 512 357 417 760 681 164 403 366 408 1570 278 593 329 1002 624 585 389 460 398 396 401 379 617 558 371 186 543 255 163 339 454 105 305 299 373 379 407 229 357 342 554 423 288 442 295 600 71 227 1200 170 726 779 558 671 451 178 1298 1293 801 150 1985 939 93 272 262 473 188 194 369 219 453 7120 1554.0000000000 118 7120 82 69 1552.9000000000 1554.7500000000 1.8500000000 184 8916 0.6666666666 3 3 1554.1400000000 100.0000000000 69 100 109.6231884057 False False 95 89 137 61 83 86 124 159 62 108 59 112 205 131 109 107 88 158 73 120 100 95 68 88 174 121 86 128 70 177 106 121 69 230 76 97 113 114 82 114 215 144 142 64 93 163 132 119 98 129 64 82 86 80 147 92 88 145 116 54 66 69 100 139 92 167 137 55 91 7121 1558.7200000000 118 7121 13 12 1557.0300000000 1560.2200000000 3.1900000000 186 7286 0.7500000000 2 4 1558.1200000000 233.1142458489 12 100 183.0833333333 False False 470 131 202 216 60 67 56 141 87 164 539 64 7122 1562.8000000000 118 7122 20 13 1562.2400000000 1563.8700000000 1.6300000000 187 6295 1.0000000000 2 2 1562.7400000000 113.0763132089 13 83 77.1538461538 False False 92 56 76 64 57 58 81 69 155 78 58 104 55 7123 1567.9400000000 118 7123 8 8 1567.7300000000 1568.2500000000 0.5200000000 189 7780 1.0000000000 2 2 1567.9800000000 100.0000000000 8 100 108.8750000000 False False 171 85 99 70 102 105 78 161 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 7124 1571.4900000000 118 7124 88 88 1570.4500000000 1571.7300000000 1.2800000000 191 1052 0.9019607843 8 51 1571.5100000000 1307.7390313760 88 100 4751.9659090909 False False 2870 3596 7487 3732 8000 9736 1203 8564 15265 1025 5679 4084 8493 2476 6763 374 1473 3760 17490 7058 3507 2266 8597 8067 5775 488 8527 2449 472 4516 535 2231 6258 841 2227 6409 2957 3211 2184 8560 3011 5477 1517 4859 8638 5863 1596 6112 9270 3201 9028 14830 11478 2865 3244 479 3011 3415 4384 706 4272 1090 2501 1116 8455 9087 5401 8980 2380 2406 2360 1653 211 3887 365 6873 822 935 4056 549 2817 12045 4340 4044 1240 13731 9879 489 7125 1583.5500000000 118 7125 27 25 1583.1300000000 1584.0400000000 0.9100000000 197 1034 3.3333333333 5 6 1583.6000000000 106.4033882759 25 100 162.9200000000 False False 181 132 176 78 241 68 218 204 91 104 279 127 192 300 164 147 178 143 266 150 181 104 136 149 64 7126 1588.1100000000 118 7126 46 43 1587.4400000000 1588.7500000000 1.3100000000 200 7653 0.5000000000 4 4 1588.1100000000 100.0000000000 43 100 103.3255813953 False False 57 101 97 109 95 148 130 64 89 74 61 149 119 58 110 139 127 78 66 166 150 102 143 132 122 58 69 84 158 63 109 63 65 100 100 116 121 127 99 111 157 100 57 7127 1594.1700000000 118 7127 25 16 1593.1800000000 1594.7900000000 1.6100000000 204 7753 0.2857142857 5 7 1594.1700000000 116.2613897478 16 100 88.3750000000 False False 96 117 118 99 71 58 63 62 84 96 88 106 124 60 85 87 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 7128 1601.7800000000 118 7128 88 83 1600.8200000000 1604.0500000000 3.2300000000 206 932 0.6923076923 8 13 1601.7900000000 2150.7706110793 83 100 1313.9759036144 False False 673 415 155 313 143 504 339 1032 112 262 4682 161 4450 1402 284 95 219 79 5498 657 529 554 649 2116 4659 220 6414 238 117 119 405 1819 467 2138 347 1111 445 7688 511 1312 401 2612 7405 4299 689 478 207 356 6529 3566 6940 528 682 302 315 618 373 182 499 543 196 1974 354 118 438 419 224 564 74 282 98 724 209 1105 403 474 2299 391 3240 262 3726 364 265 7129 1608.3600000000 118 7129 7 5 1607.9200000000 1608.9400000000 1.0200000000 208 917 1.8000000000 4 5 1608.2800000000 102.1125098197 5 100 155.0000000000 False False 211 302 104 79 79 7130 1613.1500000000 118 7130 57 50 1611.6300000000 1614.0800000000 2.4500000000 210 995 4.0000000000 1 1 1613.1500000000 262.4600000000 50 100 262.4600000000 False False 420 68 83 83 303 467 104 128 99 803 609 99 133 344 262 74 69 181 59 137 279 280 106 308 331 383 347 413 87 53 424 650 666 85 76 84 126 75 97 718 70 81 562 64 56 561 390 387 763 76 7131 1615.9400000000 118 7131 5 5 1615.8900000000 1616.0900000000 0.2000000000 212 7282 0.4444444444 3 9 1615.9300000000 336.6838762345 5 100 516.0000000000 False False 794 558 413 206 609 7132 1618.9800000000 118 7132 16 12 1618.6200000000 1619.8400000000 1.2200000000 215 8915 1.0000000000 1 1 1618.9800000000 74.0000000000 12 83 74.0000000000 False False 72 74 81 70 66 102 64 66 82 80 56 75 7133 1629.0600000000 118 7133 54 53 1628.2100000000 1630.0100000000 1.8000000000 220 1259 0.8400000000 45 125 1629.1000000000 3472.8369050041 53 100 3389.4528301886 False False 5211 118 1128 997 81 74 7190 8122 4137 974 10147 9132 3163 213 761 9925 510 107 277 858 4041 358 1930 11645 6032 2570 392 11634 7954 7880 178 995 860 109 831 11677 83 692 173 2687 565 621 9102 507 53 294 545 7572 4627 4142 1909 12454 1404 7134 1632.6300000000 118 7134 43 38 1631.6300000000 1636.3300000000 4.7000000000 221 8642 1.0000000000 1 2 1632.5900000000 109.3407773786 38 100 146.5000000000 False False 90 94 100 749 119 115 86 78 483 146 83 407 146 83 74 64 102 100 59 62 106 60 62 114 126 66 97 80 77 63 106 92 67 100 188 110 721 92 7135 1641.4400000000 118 7135 12 11 1641.0600000000 1642.0600000000 1.0000000000 227 8914 1.0000000000 1 1 1641.4400000000 66.9090909090 11 50 66.9090909090 False False 59 58 73 68 67 62 94 73 64 53 65 7136 1645.4000000000 118 7136 68 65 1645.0000000000 1646.0000000000 1.0000000000 228 1346 2.7500000000 2 4 1645.4500000000 201.8988418199 65 100 258.1846153846 False False 167 165 705 82 202 293 236 829 132 80 141 403 411 209 136 142 141 115 495 66 212 159 63 267 236 473 113 116 109 313 69 368 81 728 229 283 86 63 92 1154 316 306 287 243 141 1139 81 1228 102 61 102 112 201 95 133 66 128 150 131 376 156 188 111 400 165 7137 1654.6200000000 118 7137 86 78 1654.0500000000 1655.3600000000 1.3100000000 232 8920 1.0000000000 1 1 1654.6200000000 174.9102564102 78 100 174.9102564102 False False 98 81 227 96 82 133 257 132 277 306 256 105 72 59 112 252 379 256 199 89 278 268 333 343 120 69 148 262 97 121 221 85 96 84 451 92 271 63 218 378 263 78 239 90 181 327 328 240 90 111 94 181 190 246 69 86 69 98 108 293 94 97 70 96 133 99 169 221 179 230 94 108 308 120 181 384 130 83 7138 1663.5800000000 118 7138 5 5 1663.4900000000 1663.7000000000 0.2100000000 236 1145 0.7777777777 9 63 1663.6800000000 4022.9752344537 5 100 6442.0000000000 False False 8382 5401 4121 5827 8479 7139 1666.8100000000 118 7139 72 72 1666.1500000000 1669.4200000000 3.2700000000 236 1137 0.5625000000 17 48 1666.8900000000 9189.8690311983 72 100 3683.0694444444 False False 1151 820 160 289 251 276 410 1151 13958 18173 1402 1029 7980 363 393 1528 2067 2434 14538 17585 478 180 457 3949 1178 9060 543 1963 1045 10561 182 8484 633 7792 23156 18532 1108 863 458 185 19853 6219 18571 996 2031 258 204 450 533 68 471 1338 164 1390 575 62 866 550 241 336 323 1913 856 746 865 5442 651 12799 711 8185 621 128 7140 1679.0000000000 118 7140 6 5 1678.7800000000 1679.1000000000 0.3200000000 241 7221 0.6666666666 3 3 1678.8100000000 100.0000000000 5 100 155.0000000000 False False 113 197 115 106 244 7141 1683.1500000000 118 7141 25 23 1682.3500000000 1683.6600000000 1.3100000000 242 6124 0.4000000000 2 5 1683.0300000000 119.7748325375 23 83 77.6521739130 False False 54 85 66 77 79 97 58 64 88 107 60 86 73 104 68 59 60 90 75 111 68 76 81 7142 1700.4900000000 118 7142 29 27 1699.6100000000 1701.4700000000 1.8600000000 248 1527 0.4285714285 6 21 1700.6400000000 161.1658398299 27 100 139.6296296296 False False 92 472 89 60 55 61 79 62 436 71 303 61 53 61 62 98 61 62 142 60 303 116 492 137 70 129 83 7143 1704.4700000000 118 7143 25 25 1704.0300000000 1704.8300000000 0.8000000000 250 8923 0.7500000000 3 4 1704.5200000000 256.6629523256 25 100 189.6400000000 False False 424 290 476 901 165 61 79 51 59 181 68 61 56 63 130 53 76 116 295 66 93 62 67 52 796 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 7144 1709.8300000000 118 7144 94 94 1709.3800000000 1710.3300000000 0.9500000000 251 1469 0.9791666666 26 48 1709.8600000000 408.8802869766 94 100 1020.4787234042 False True 865 1284 1068 1050 917 1423 1563 1500 1715 190 1318 1783 1433 878 879 426 664 1322 2020 1846 1303 656 1430 1368 1551 229 156 1878 1027 886 531 112 873 1428 790 962 1417 814 818 969 2254 860 1273 379 1074 1978 1348 146 574 1276 925 129 1225 1935 1570 943 1139 977 660 60 1135 1267 1362 600 716 409 828 133 1130 1236 2135 513 77 1322 1029 796 796 550 323 1164 155 1634 1321 236 1469 855 1037 1393 1030 869 398 2140 1048 752 7145 1713.6500000000 118 7145 67 65 1713.2700000000 1714.0800000000 0.8100000000 252 1495 0.8181818181 24 33 1713.5800000000 3631.5022986544 65 100 458.0461538461 False False 102 95 110 148 98 143 219 5535 81 80 85 59 135 159 58 100 96 97 154 4122 202 97 3038 117 108 77 99 78 68 204 72 78 91 66 87 102 99 226 164 92 76 81 70 87 73 81 157 172 176 113 91 106 134 88 4097 144 69 6202 199 113 116 80 63 175 169 7146 1722.7400000000 118 7146 36 32 1722.2100000000 1723.3600000000 1.1500000000 256 1397 0.4000000000 40 75 1722.5800000000 1321.6821988190 32 100 383.8437500000 False False 92 3433 94 57 78 75 133 127 1566 58 57 1238 74 70 121 76 206 62 84 160 226 66 58 97 994 63 2433 58 112 142 75 98 7147 1726.8200000000 118 7147 70 65 1726.2400000000 1727.6000000000 1.3600000000 257 6394 0.1333333333 9 30 1726.7000000000 303.4605837264 65 100 220.7384615384 False False 79 73 185 59 89 126 105 1683 173 222 177 64 158 228 104 106 172 168 167 1186 247 71 71 931 85 166 82 103 57 70 290 174 66 241 175 66 119 142 252 191 113 79 62 139 90 191 144 110 126 63 82 57 66 79 1197 119 55 1808 123 70 97 195 75 222 63 7148 1731.0300000000 118 7148 5 5 1730.7200000000 1731.2300000000 0.5100000000 258 8917 1.0000000000 1 1 1731.0300000000 74.2000000000 5 50 74.2000000000 False False 55 92 80 83 61 7149 1733.3900000000 118 7149 5 5 1733.3300000000 1733.6400000000 0.3100000000 259 1805 0.7317073170 7 41 1733.3600000000 373.4997437111 5 100 891.0000000000 False False 1167 671 822 630 1165 7150 1734.8700000000 118 7150 7 6 1734.6600000000 1735.2600000000 0.6000000000 259 8918 1.0000000000 1 1 1734.8700000000 78.3333333333 6 50 78.3333333333 False False 102 66 56 57 75 114 7151 1738.1400000000 118 7151 7 5 1737.8400000000 1739.0300000000 1.1900000000 260 8919 1.0000000000 1 1 1738.1400000000 68.4000000000 5 67 68.4000000000 False False 67 67 62 54 92 7152 1747.7200000000 118 7152 93 79 1747.1600000000 1750.4100000000 3.2500000000 265 1758 3.0000000000 1 1 1747.7200000000 178.2025316455 79 100 178.2025316455 False False 140 139 65 113 60 223 184 131 828 132 237 75 164 168 106 108 303 135 86 169 172 266 479 230 81 114 458 74 238 112 137 144 88 160 141 271 130 188 444 131 117 76 85 133 108 271 243 396 134 151 130 78 80 119 88 88 186 136 186 138 79 113 150 79 92 79 291 84 190 937 68 123 80 217 109 83 398 174 165 7153 1754.5900000000 118 7153 77 63 1753.8000000000 1755.5400000000 1.7400000000 269 8927 1.0000000000 1 1 1754.5900000000 114.6031746031 63 100 114.6031746031 False False 196 125 108 71 163 168 85 176 75 100 79 224 67 208 56 90 74 58 98 72 83 193 138 114 93 157 79 138 89 94 77 66 72 208 103 92 68 105 118 78 178 129 62 216 128 134 82 144 92 107 114 133 162 183 146 97 81 94 106 79 82 83 130 7154 1758.1500000000 118 7154 10 8 1757.8000000000 1758.7500000000 0.9500000000 270 8929 1.0000000000 1 1 1758.1500000000 79.2500000000 8 67 79.2500000000 False False 70 82 86 75 56 59 101 105 7155 1761.9600000000 118 7155 40 36 1761.4200000000 1762.7600000000 1.3400000000 271 8928 1.0000000000 1 1 1761.9600000000 90.1944444444 36 83 90.1944444444 False False 123 52 54 162 66 61 93 89 58 59 101 94 71 60 98 75 128 71 134 113 85 63 96 73 86 258 71 61 122 66 80 84 52 106 81 101 7156 1765.8000000000 118 7156 16 15 1765.3800000000 1767.6500000000 2.2700000000 272 8930 1.0000000000 1 1 1765.8000000000 82.0666666666 15 50 82.0666666666 False False 67 106 71 88 112 90 65 83 81 76 61 63 75 63 130 7157 1776.7200000000 118 7157 20 18 1776.2200000000 1777.7700000000 1.5500000000 276 1626 2.7500000000 4 4 1776.6100000000 165.1899428036 18 100 458.5000000000 False False 63 2105 66 57 65 1270 865 82 57 72 73 76 72 62 1344 1763 74 87 7158 1790.2600000000 118 7158 96 88 1789.7100000000 1791.9100000000 2.2000000000 280 2205 43.0000000000 1 1 1790.2600000000 1630.6704545454 88 100 1630.6704545454 False False 161 329 494 234 432 799 220 362 812 30764 477 370 208 322 393 163 218 284 234 274 397 299 461 312 396 20049 743 330 145 401 18661 199 416 92 397 336 125 131 232 673 323 303 164 411 781 480 222 340 445 219 736 236 175 247 232 217 238 374 278 102 481 91 280 161 513 324 343 879 303 185 221 244 81 315 17800 255 211 29232 397 128 281 250 171 230 167 337 546 205 7159 1804.5000000000 118 7159 88 88 1802.9000000000 1806.0800000000 3.1800000000 284 2080 25.0000000000 3 4 1804.5500000000 107.2527207959 88 100 2737.4545454545 False False 5022 5113 2323 5447 1125 4229 580 1704 3460 805 1003 4052 701 2776 869 3170 6580 4925 972 6362 5174 2708 2365 1158 1960 591 851 4303 753 2220 533 4301 2346 2456 6073 2387 3890 1372 4385 1926 5817 1256 1763 2301 1467 802 2631 1894 920 4305 1707 797 866 5698 1576 2730 4875 5438 4501 2526 1342 2143 4894 443 997 6619 921 4134 5105 3981 3200 2417 1594 4595 393 5580 954 1004 5941 374 5010 847 4251 857 1771 847 854 2988 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7160 1813.6700000000 118 7160 97 88 1812.0900000000 1816.2500000000 4.1600000000 287 1851 0.5865384615 58 104 1813.6900000000 553.8260013005 88 100 3361.9886363636 False False 2685 1858 1743 5564 6079 3252 5958 3672 3526 373 3891 5853 4328 2962 5901 324 4312 5175 3645 4546 5458 2243 3768 3829 3771 370 3813 4068 5392 1341 211 2396 4229 209 5771 4885 1617 4627 1871 3683 2262 3920 1321 3864 3620 3800 2622 4683 5975 6103 3574 3520 3566 2399 5856 240 6272 5178 5401 255 820 1073 2301 6600 5466 4395 6401 2140 1918 2787 1826 1991 81 2288 120 2772 6053 314 3004 5074 4519 4045 2746 4216 1507 3581 3981 206 7161 1817.8400000000 118 7161 22 17 1817.0200000000 1820.1600000000 3.1400000000 287 1983 12.0000000000 1 2 1817.6600000000 441.8030293149 17 67 1942.4117647058 False False 2135 88 3288 73 2278 642 83 2771 3009 3511 2607 3126 3128 3264 64 84 2870 7162 1826.4500000000 118 7162 87 62 1824.6300000000 1827.6000000000 2.9700000000 291 8924 1.0000000000 1 1 1826.4500000000 124.1451612903 62 100 124.1451612903 False False 142 61 74 224 79 95 69 124 63 162 154 216 108 64 106 108 70 95 123 134 60 90 111 63 82 277 70 77 191 71 89 330 184 121 187 91 69 161 98 608 101 112 77 99 94 97 150 91 62 179 135 82 146 125 92 156 59 61 226 54 129 69 7163 1835.6800000000 118 7163 5 5 1835.5700000000 1835.8000000000 0.2300000000 294 1840 65.0000000000 1 1 1835.6800000000 2299.6000000000 5 100 2299.6000000000 False False 4147 1975 1656 697 3023 7164 1840.1400000000 118 7164 87 82 1839.2500000000 1841.1900000000 1.9400000000 296 2595 2.2307692307 3 13 1840.3300000000 728.3704272865 82 100 401.4024390243 False False 109 177 209 287 151 220 378 342 238 6176 131 376 324 171 94 130 225 273 326 263 263 127 248 203 339 1927 370 256 234 116 1917 105 346 159 355 542 126 148 198 856 119 401 81 229 250 152 62 277 181 142 437 357 245 216 135 157 252 315 616 133 64 128 266 192 342 70 146 156 107 643 217 209 3921 256 114 343 461 116 62 615 181 114 7165 1845.3700000000 118 7165 29 28 1844.6700000000 1846.1000000000 1.4300000000 298 8925 1.0000000000 1 1 1845.3700000000 69.2500000000 28 67 69.2500000000 False False 84 59 74 73 66 58 78 72 69 82 59 78 71 77 68 61 60 72 59 71 83 59 73 67 58 72 61 75 7166 1850.9700000000 118 7166 88 88 1850.2700000000 1851.8600000000 1.5900000000 301 2495 0.4640000000 24 125 1851.0500000000 14305.7990114956 88 100 2204.0568181818 False False 3117 685 340 283 408 1116 296 1168 551 2636 496 127 3587 569 544 390 124 108 9944 5838 146 474 1422 767 4761 2073 3187 131 117 652 1410 260 16085 300 175 13884 2348 781 368 16272 405 10953 233 12891 1040 509 420 1190 296 80 2823 11458 6258 529 695 461 125 210 490 399 310 191 524 288 443 8551 254 798 430 624 429 307 164 772 2096 3751 261 2498 820 130 111 7599 2740 282 304 9055 533 287 7167 1856.4700000000 118 7167 59 57 1855.9500000000 1857.1100000000 1.1600000000 303 8926 1.0000000000 1 1 1856.4700000000 116.8421052631 57 100 116.8421052631 False False 78 119 63 92 92 228 211 106 68 86 63 70 170 145 87 161 148 190 74 197 100 95 77 74 73 103 89 64 63 265 219 58 122 184 244 184 141 75 97 143 128 168 81 83 72 57 84 67 64 109 111 147 70 126 209 93 73 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 7168 1860.4000000000 118 7168 82 80 1859.7400000000 1860.9900000000 1.2500000000 304 2385 0.4844720496 20 161 1860.5200000000 7072.2257753518 80 100 1676.6000000000 False False 2066 346 151 187 246 659 150 644 199 2276 284 60 2423 336 323 179 7504 3748 69 288 1081 470 3459 1741 2153 76 435 1152 88 11691 132 9887 1558 537 193 11379 152 7966 116 9744 701 340 215 693 112 1808 7740 4941 279 458 292 74 245 206 161 198 277 184 272 5975 170 405 167 273 229 140 98 385 1423 2359 159 2514 394 5190 1792 189 120 6349 296 157 7169 1866.4500000000 118 7169 25 21 1865.6500000000 1868.1500000000 2.5000000000 305 2322 15.0000000000 2 6 1866.4800000000 604.7578369333 21 100 1773.8571428571 False False 64 230 8618 58 53 7340 83 4207 61 66 67 71 84 164 5763 99 9953 53 95 63 59 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 7170 1870.9900000000 118 7170 27 24 1870.4800000000 1872.3100000000 1.8300000000 307 2280 0.6451612903 55 62 1872.0900000000 559.9446030167 24 100 284.0833333333 False False 61 69 56 1322 86 69 80 908 680 89 89 75 92 60 134 64 61 106 1032 53 1393 83 58 98 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 7171 1876.7700000000 118 7171 95 88 1874.2700000000 1877.6000000000 3.3300000000 308 3174 0.7454545454 23 55 1876.8000000000 12006.4203216371 88 100 1961.5795454545 False False 1729 526 426 225 415 933 815 1122 546 6808 326 194 2845 308 375 328 81 142 6335 4429 108 307 661 935 3297 4423 2406 109 380 487 3069 393 13533 539 145 11697 1511 403 267 13985 215 10035 103 8269 650 328 182 1278 260 69 2012 8130 2951 214 614 609 141 134 519 511 349 96 242 824 434 8318 163 727 301 342 413 143 210 1086 4413 3313 693 7291 559 343 94 6500 2156 341 210 7132 468 671 7172 1881.9400000000 118 7172 92 84 1880.9400000000 1884.2500000000 3.3100000000 311 3093 15.0000000000 2 2 1881.9500000000 100.0000000000 84 100 588.1428571428 False False 1786 262 119 90 53 140 70 502 287 523 413 112 1647 186 80 296 115 123 3587 2805 132 149 608 460 1020 372 540 85 74 225 176 260 75 236 179 1416 424 136 597 162 119 85 609 671 473 132 370 70 50 588 3226 3599 171 253 193 118 153 93 170 139 100 190 267 3379 111 164 172 289 152 141 115 316 410 2286 476 378 152 2503 1494 355 102 3627 195 226 7173 1887.6100000000 118 7173 13 11 1886.3000000000 1888.7100000000 2.4100000000 311 9301 1.0000000000 1 1 1887.6100000000 76.2727272727 11 60 76.2727272727 False False 57 91 88 70 54 68 86 81 78 103 63 7174 1893.5100000000 118 7174 53 53 1892.9600000000 1894.0900000000 1.1300000000 313 3340 10.0000000000 1 1 1893.5100000000 234.2075471698 53 100 234.2075471698 False False 820 270 265 140 71 84 358 353 276 78 99 205 332 68 155 87 470 81 154 414 222 63 286 103 252 1634 88 80 95 69 61 380 1294 83 127 187 167 60 146 326 146 125 103 108 176 66 195 251 182 61 278 77 142 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 7175 1897.2200000000 118 7175 40 37 1896.7100000000 1897.7500000000 1.0400000000 314 3345 0.5263157894 12 38 1897.2500000000 1136.8572522152 37 100 468.0810810810 False False 139 69 66 127 655 377 856 527 115 369 486 316 337 1545 1387 98 1572 1154 757 144 227 957 283 83 148 965 70 123 519 454 66 405 60 729 277 803 54 7176 1900.4400000000 118 7176 13 12 1900.0000000000 1901.5500000000 1.5500000000 314 9299 1.0000000000 1 1 1900.4400000000 68.0833333333 12 40 68.0833333333 False False 102 60 65 72 63 66 60 72 65 66 65 61 7177 1905.8200000000 118 7177 90 87 1904.8100000000 1908.1100000000 3.3000000000 315 7244 0.7500000000 4 4 1905.8800000000 100.0000000000 87 100 219.9425287356 False False 355 143 151 111 149 617 276 216 235 238 78 178 180 219 254 309 293 196 267 302 256 92 229 173 328 256 231 167 89 231 131 55 286 50 443 303 204 319 221 524 322 238 77 441 128 59 80 226 172 65 296 318 657 262 391 161 136 192 254 153 95 112 381 100 237 276 310 186 113 186 52 100 89 231 125 185 324 167 83 345 366 148 60 58 474 235 114 7178 1915.0800000000 118 7178 30 25 1913.6900000000 1918.0800000000 4.3900000000 316 9300 1.0000000000 1 2 1915.5300000000 741.7710502177 25 100 176.6400000000 False False 76 74 638 107 66 66 70 77 62 706 381 62 50 104 82 87 63 54 68 66 492 770 61 64 70 7179 1920.9300000000 118 7179 47 43 1920.1100000000 1921.6500000000 1.5400000000 316 2777 10.0000000000 1 1 1920.9300000000 162.8604651162 43 100 162.8604651162 False False 337 145 81 69 104 68 116 131 253 118 95 63 163 88 108 252 150 158 125 222 74 147 921 66 58 62 193 267 986 75 85 71 56 108 53 175 135 172 55 59 192 93 54 7180 1927.6400000000 118 7180 21 20 1927.1600000000 1928.4700000000 1.3100000000 322 2792 1.5000000000 2 6 1927.8000000000 110.6585531180 20 100 155.5000000000 False False 250 85 72 125 82 88 89 139 65 154 85 103 92 610 132 604 62 120 59 94 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 7181 1932.6400000000 118 7181 82 80 1932.0000000000 1933.6500000000 1.6500000000 323 2972 0.4285714285 9 14 1932.7400000000 164.8152599481 80 100 373.9750000000 False False 606 322 370 106 285 1224 363 463 480 163 408 381 504 427 389 197 337 535 353 163 322 351 468 75 523 275 195 362 70 460 107 836 584 379 499 407 861 451 481 106 632 142 73 137 503 302 609 613 790 406 702 228 154 298 463 304 119 80 685 239 393 577 451 387 250 392 52 143 154 271 244 267 100 536 611 348 74 717 373 211 7182 1939.9800000000 118 7182 111 85 1936.4700000000 1940.7200000000 4.2500000000 326 2816 0.2380952380 3 21 1937.3600000000 1396.0347898414 85 100 859.2235294117 False False 230 194 166 1630 550 373 720 1099 286 789 2277 2534 620 264 690 61 1123 1133 1489 427 1910 290 635 749 1833 800 2116 520 371 231 173 169 2309 52 651 1805 120 670 173 3378 446 1532 148 2007 3131 1467 277 1441 714 1416 2372 1357 1057 591 958 1165 1786 1749 80 108 399 156 413 893 357 547 152 193 561 177 239 518 200 300 654 750 437 264 1023 1005 287 1285 156 1679 977 7183 1945.8700000000 118 7183 96 88 1944.0700000000 1946.9900000000 2.9200000000 327 3008 0.3750000000 3 24 1945.1400000000 1028.8845036899 88 100 387.0227272727 False False 109 235 382 938 279 544 95 87 504 1571 1038 1628 87 261 308 158 381 899 290 169 689 194 375 132 169 1276 92 389 126 375 1029 208 175 63 322 143 110 205 100 99 283 146 177 179 1240 780 229 107 348 1173 158 120 202 336 101 170 792 574 372 121 496 230 284 108 355 92 480 695 210 168 189 256 99 168 1272 82 157 2370 252 112 430 152 70 710 115 175 275 214 7184 1959.9200000000 118 7184 60 55 1959.0100000000 1960.6700000000 1.6600000000 332 5911 0.4000000000 14 15 1959.5000000000 341.5338602805 55 100 150.2181818181 False False 165 138 115 66 71 782 384 82 69 74 107 53 439 101 131 64 77 338 86 243 97 75 88 83 162 80 80 661 374 111 54 121 56 300 81 79 107 85 89 89 58 118 82 87 108 100 80 70 346 58 64 89 416 62 67 7185 1968.6000000000 118 7185 7 7 1967.4700000000 1969.6000000000 2.1300000000 334 9297 1.0000000000 1 1 1968.6000000000 89.4285714285 7 60 89.4285714285 False False 94 57 52 62 158 68 135 7186 1978.5800000000 118 7186 78 70 1977.7300000000 1979.4500000000 1.7200000000 336 3730 1.6666666666 2 3 1978.5800000000 104.1836457565 70 100 148.1142857142 False False 79 151 94 217 120 110 147 138 152 281 126 81 79 60 106 188 187 162 242 64 195 193 289 114 191 92 298 57 140 241 61 76 136 441 94 238 211 198 106 72 133 94 188 190 171 155 135 114 166 264 214 54 77 111 74 106 183 110 142 78 82 131 139 169 200 161 85 77 222 116 7187 1984.1600000000 118 7187 5 5 1983.9300000000 1984.2500000000 0.3200000000 338 3740 0.9551282051 41 156 1984.1200000000 1992.4157460193 5 100 2830.0000000000 False False 3778 2729 1683 1832 4128 7188 1987.4200000000 118 7188 18 17 1986.0900000000 1988.1300000000 2.0400000000 338 9298 1.0000000000 1 1 1987.4200000000 85.4117647058 17 67 85.4117647058 False False 77 55 51 123 149 63 61 55 63 56 111 52 151 155 59 105 66 7189 1997.3400000000 118 7189 85 82 1996.7600000000 1998.9000000000 2.1400000000 341 3855 21.0000000000 1 3 1997.3400000000 115.0589295751 82 100 261.6097560975 False False 70 125 211 519 272 230 131 342 362 537 261 921 274 116 198 221 702 269 195 431 167 348 341 268 277 334 318 88 108 306 266 247 83 216 252 128 144 559 98 225 69 161 407 221 115 337 270 461 457 225 214 128 155 406 434 652 99 61 94 302 282 239 93 321 108 122 189 119 282 519 189 139 454 430 113 256 234 99 79 119 379 259 7190 2002.9000000000 118 7190 10 10 2002.5700000000 2003.1500000000 0.5800000000 344 3911 0.3125000000 14 16 2003.1400000000 188.9900843624 10 100 90.8000000000 False False 71 166 51 117 57 61 148 76 84 77 7191 2033.9100000000 118 7191 9 5 2033.5800000000 2034.5600000000 0.9800000000 354 3414 1.1428571428 7 7 2033.9100000000 100.0000000000 5 100 156.2000000000 False False 194 71 69 265 182 7192 2045.9500000000 118 7192 94 94 2045.1900000000 2047.2800000000 2.0900000000 359 3419 0.8500000000 7 20 2046.0000000000 300.7208716654 94 100 849.6170212765 False False 1043 849 408 676 587 1616 978 1079 1117 2234 742 1349 419 1216 909 1039 1168 777 1242 1377 611 857 1274 635 956 707 1135 626 710 533 1290 601 396 857 398 1002 670 691 876 456 1499 1494 497 903 934 1384 486 533 824 807 439 287 504 1217 646 1461 915 478 892 254 808 595 779 875 679 923 836 280 460 945 1223 1064 528 833 485 507 985 968 369 794 1141 583 805 1769 1389 812 965 788 510 762 349 1347 562 586 7193 2078.9700000000 118 7193 88 88 2078.3900000000 2080.3200000000 1.9300000000 374 3569 69.0000000000 1 1 2078.9700000000 2564.6704545454 88 100 2564.6704545454 False False 917 789 6499 1153 9618 13337 1220 1871 13385 3817 1383 1770 955 876 11406 379 1097 1671 2056 1402 1222 614 1781 1285 1805 3366 1970 830 411 4544 3408 1247 1946 172 1128 1998 662 1342 645 3122 902 1400 360 1848 2554 1159 726 1437 13725 872 2188 1531 2056 965 1214 250 905 1165 1360 323 6285 723 855 477 13105 1385 12120 9995 740 1114 971 513 154 1178 1315 939 1599 4280 1786 454 936 1485 672 1037 361 2095 12839 239 7194 2091.7000000000 118 7194 81 72 2090.3200000000 2092.7200000000 2.4000000000 378 9295 1.0000000000 1 1 2091.7000000000 158.3472222222 72 100 158.3472222222 False False 120 115 91 106 107 150 155 187 168 402 53 100 233 115 96 110 117 268 249 118 62 88 151 247 208 337 94 59 155 75 281 96 260 108 61 115 430 88 268 180 113 62 157 135 340 269 191 107 93 82 132 177 58 100 171 165 216 152 121 87 115 189 130 386 123 71 69 268 115 385 142 57 7195 2098.6900000000 118 7195 9 9 2098.1400000000 2099.3900000000 1.2500000000 380 3645 0.6307692307 13 65 2098.4600000000 529.0440999058 9 100 410.5555555555 False False 89 740 59 567 467 59 89 532 1093 7196 2113.1700000000 118 7196 9 7 2111.7400000000 2114.7200000000 2.9800000000 384 9296 1.0000000000 1 1 2113.1700000000 68.0000000000 7 50 68.0000000000 False False 71 63 74 57 95 57 59 7197 2136.2900000000 118 7197 65 60 2133.9900000000 2136.9100000000 2.9200000000 394 4418 0.7804878048 34 41 2136.3300000000 655.1652293439 60 100 211.7000000000 False False 107 225 313 151 79 125 149 370 162 69 267 346 242 133 276 154 151 399 108 258 191 89 80 405 303 326 71 110 233 627 292 348 381 269 161 83 128 268 254 216 286 250 121 259 275 323 255 128 66 237 94 122 120 195 217 195 88 137 329 86 7198 2142.2800000000 118 7198 72 72 2141.6000000000 2144.3400000000 2.7400000000 395 4300 0.9328859060 34 149 2142.3100000000 6826.1436554796 72 100 6056.3611111111 False False 1371 8467 1588 14309 1231 3088 6662 4667 2393 17287 2404 1273 2481 11050 15582 4468 2032 11847 709 3882 4580 18045 4305 8395 1355 2189 17452 14198 13870 946 2239 8663 19963 11310 14536 451 16393 4762 2650 776 6437 1949 11212 4227 4052 5151 11478 4746 11294 11640 14092 1413 994 10885 2909 2100 2188 3269 9381 1440 359 757 3117 1798 640 9318 3062 935 2135 380 5064 3767 7199 2159.0200000000 118 7199 52 46 2157.7200000000 2160.0100000000 2.2900000000 400 4296 4.0000000000 1 1 2159.0200000000 137.8043478260 46 100 137.8043478260 False False 147 111 80 92 133 206 69 107 452 246 72 63 74 95 118 70 88 92 67 121 71 118 99 94 162 104 64 67 139 343 504 53 52 84 102 105 74 247 61 56 200 69 295 127 89 457 7200 2171.4800000000 118 7200 9 8 2170.8800000000 2171.7400000000 0.8600000000 401 4254 2.5000000000 1 2 2171.4000000000 111.2952800761 8 100 88.7500000000 False False 80 67 110 122 87 107 75 62 7201 2181.3200000000 118 7201 22 20 2180.6600000000 2181.9400000000 1.2800000000 402 4504 0.2941176470 15 17 2181.1900000000 127.9067648869 20 83 78.5500000000 False False 55 89 57 79 80 67 61 58 156 53 67 81 88 68 98 88 108 64 60 94 7202 2192.5600000000 118 7202 6 5 2192.1700000000 2193.4000000000 1.2300000000 409 6320 0.3750000000 6 8 2192.6400000000 100.0000000000 5 100 200.8000000000 False False 83 274 408 58 181 7203 2200.2900000000 118 7203 26 24 2199.6400000000 2200.7200000000 1.0800000000 411 9294 1.0000000000 1 2 2200.2900000000 113.1681676161 24 83 82.4166666666 False False 75 61 75 59 97 77 132 69 68 62 66 104 65 116 57 114 138 78 68 57 62 65 62 151 7204 2224.8900000000 118 7204 31 26 2224.0000000000 2225.4000000000 1.4000000000 420 4485 0.2777777777 13 18 2224.8900000000 118.9448733348 26 100 84.6923076923 False False 73 67 79 115 67 83 103 100 83 58 131 75 62 74 77 54 105 115 132 62 64 57 60 60 104 142 7205 2231.5800000000 118 7205 9 7 2231.2900000000 2231.8300000000 0.5400000000 423 4477 0.6666666666 4 6 2231.8100000000 100.0000000000 7 83 78.4285714285 False False 83 57 62 60 109 82 96 7206 2244.3400000000 118 7206 98 94 2241.4400000000 2247.3400000000 5.9000000000 427 3987 2.0000000000 1 2 2244.2800000000 176.3324696655 94 100 1251.1914893617 False False 1347 1306 807 1940 772 2246 1153 1503 1942 2290 1004 1641 810 1521 1446 1415 1665 1939 1314 1955 1680 1102 1463 951 1385 1252 1240 905 1344 491 1743 681 783 1341 394 1583 1309 951 1170 865 2084 2141 1060 1316 1372 2004 796 615 1001 1349 795 219 1635 1536 1045 1968 1449 841 1393 295 1947 1548 2428 1107 990 1206 1232 240 574 1438 1548 1411 527 1357 1045 958 1234 1256 335 1055 1521 1010 817 2107 2072 1047 1408 1113 648 879 459 1628 1054 850 7207 2265.5700000000 118 7207 10 9 2264.5300000000 2267.2600000000 2.7300000000 432 3944 2.0000000000 1 1 2265.5700000000 208.1111111111 9 60 208.1111111111 False False 251 73 234 76 66 59 75 986 53 7208 2272.8900000000 118 7208 62 53 2271.9700000000 2274.1500000000 2.1800000000 435 5507 0.1904761904 7 21 2273.1400000000 329.6843675643 53 100 108.7735849056 False False 68 97 57 72 125 202 110 67 81 86 121 92 84 78 118 113 137 309 84 116 92 88 184 59 124 53 109 321 260 67 117 52 95 291 84 99 72 91 72 63 121 54 78 62 62 58 84 94 76 76 196 131 63 7209 2286.1700000000 118 7209 63 63 2284.7100000000 2288.9000000000 4.1900000000 438 4067 0.9178082191 26 146 2286.2100000000 2338.2253365503 63 100 10345.3809523810 False False 10970 6749 9919 9541 15191 13682 17118 8266 7327 12183 19780 15257 8187 4481 12046 9491 19812 19310 5515 2029 17786 10574 13221 6774 7757 7139 22269 9412 14693 2748 16507 20507 16549 4731 6587 8630 19861 20041 21834 9404 3432 8274 7938 11092 59 1626 8403 14998 7837 4809 2597 4737 4207 79 13567 313 4996 6606 20215 6767 13839 2254 19236 7210 2291.1400000000 118 7210 68 67 2289.7600000000 2293.9900000000 4.2300000000 438 4062 0.8023255813 23 86 2291.2600000000 6394.4069932244 67 100 1816.8805970149 False False 1958 740 1099 51 1112 362 2185 1596 4024 913 761 1398 8211 3177 854 463 1353 1045 2916 90 4041 552 60 247 2366 1146 1866 1260 884 832 5171 1135 1855 364 2276 4737 2477 521 777 948 4067 7221 9265 1064 383 905 955 1184 181 960 3285 871 553 274 497 433 67 2554 157 570 708 5168 1164 1846 269 9250 57 7211 2301.7200000000 118 7211 58 57 2300.4600000000 2302.4600000000 2.0000000000 440 4647 0.3392857142 13 112 2301.7300000000 3121.9591260459 57 100 494.3859649122 False False 796 124 176 147 101 252 237 1399 134 117 223 2664 1250 154 91 169 140 387 428 90 341 143 241 554 123 152 540 151 263 57 267 533 279 92 141 149 418 2252 2996 154 148 141 148 149 1227 142 105 89 73 126 1128 62 114 1923 555 233 2892 7212 2303.8100000000 118 7212 5 5 2303.3800000000 2304.2800000000 0.9000000000 441 9293 1.0000000000 1 1 2303.8100000000 104.8000000000 5 100 104.8000000000 False False 143 86 81 96 118 7213 2323.4300000000 118 7213 5 5 2323.3500000000 2324.0400000000 0.6900000000 450 6672 4.0000000000 1 1 2323.4300000000 71.4000000000 5 17 71.4000000000 False False 54 98 83 50 72 7214 2341.8200000000 118 7214 5 5 2341.4700000000 2342.6700000000 1.2000000000 457 4621 0.8333333333 37 48 2341.8200000000 219.4446947964 5 100 294.8000000000 False False 365 290 153 240 426 7215 2352.2800000000 118 7215 23 19 2350.4500000000 2354.1900000000 3.7400000000 462 5633 4.0000000000 1 1 2352.2800000000 94.3684210526 19 100 94.3684210526 False False 188 69 77 86 160 76 78 78 51 65 71 72 63 63 128 222 77 64 105 7216 2359.5800000000 118 7216 87 81 2358.7600000000 2360.5400000000 1.7800000000 463 4795 36.0000000000 1 1 2359.5800000000 181.2222222222 81 100 181.2222222222 False False 251 106 93 258 81 186 125 259 194 117 236 358 132 156 209 261 244 364 259 225 57 388 195 225 169 164 102 126 81 157 76 274 110 164 235 89 315 121 159 220 259 126 73 182 98 125 241 303 503 158 171 149 191 207 214 161 93 98 140 171 112 241 111 158 126 160 104 80 109 214 179 135 224 126 92 289 144 101 465 142 163 7217 2405.7800000000 118 7217 6 5 2405.3200000000 2406.5000000000 1.1800000000 481 9291 1.0000000000 1 1 2405.7800000000 189.8000000000 5 100 189.8000000000 False False 259 190 80 209 211 7218 2408.7600000000 118 7218 5 5 2408.4200000000 2408.8400000000 0.4200000000 481 9290 1.0000000000 1 1 2408.7600000000 160.0000000000 5 100 160.0000000000 False False 235 185 84 143 153 7219 2411.6000000000 118 7219 35 33 2410.7300000000 2412.6100000000 1.8800000000 481 6193 0.1875000000 7 16 2411.6700000000 185.2752826591 33 100 85.8484848484 False False 59 87 74 82 103 84 74 102 98 69 144 77 64 90 69 71 168 78 58 66 84 121 92 133 64 70 105 59 65 75 72 65 111 7220 2414.4600000000 118 7220 6 5 2414.2300000000 2414.6700000000 0.4400000000 481 4539 1.0000000000 3 3 2414.8100000000 100.8783428719 5 100 106.8000000000 False False 142 84 98 65 145 7221 2458.2100000000 118 7221 11 11 2457.6300000000 2458.9500000000 1.3200000000 492 5576 2.0000000000 3 4 2458.3900000000 179.8080839290 11 100 144.5454545454 False False 272 56 64 284 177 59 57 151 362 56 52 7222 2515.0700000000 118 7222 11 8 2514.2900000000 2516.0600000000 1.7700000000 510 4608 0.2187500000 32 32 2515.3500000000 104.0186038646 8 67 88.8750000000 False False 121 110 58 94 65 98 107 58 7223 2571.8700000000 118 7223 77 71 2570.5200000000 2572.6500000000 2.1300000000 524 9292 1.0000000000 1 1 2571.8700000000 157.0704225352 71 100 157.0704225352 False False 75 174 285 167 496 132 422 382 149 142 204 78 61 119 154 87 124 170 263 116 216 73 118 197 143 141 80 106 146 57 132 121 200 72 102 110 67 84 284 226 267 160 128 151 200 67 76 94 72 98 108 82 247 171 92 384 151 227 103 65 202 160 62 347 78 134 94 68 175 309 105 7224 2586.7600000000 118 7224 8 8 2585.8100000000 2587.2800000000 1.4700000000 527 9288 1.0000000000 1 1 2586.7600000000 72.8750000000 8 33 72.8750000000 False False 70 68 82 66 89 84 56 68 7225 2604.7600000000 118 7225 70 64 2603.5200000000 2606.1900000000 2.6700000000 530 6161 2.0000000000 1 1 2604.7600000000 120.7968750000 64 100 120.7968750000 False False 134 90 67 247 128 110 131 245 194 130 102 101 135 70 127 201 76 108 177 65 106 109 186 65 188 60 149 73 76 240 240 57 94 106 214 76 65 51 166 80 214 95 121 113 65 101 102 64 102 125 114 91 104 65 76 89 161 211 137 91 73 82 207 89 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 7226 2621.2200000000 118 7226 88 88 2619.3100000000 2622.6800000000 3.3700000000 531 5012 0.6558441558 48 154 2621.2200000000 2885.8529221814 88 100 7796.9545454545 False False 7186 6208 3846 10469 7352 10717 11849 11075 9245 1300 11483 8184 10226 7708 10780 4324 5013 11514 12100 10221 7919 3987 12643 11618 12176 860 11669 4322 7659 5745 656 3374 12950 1893 7646 12634 4612 10912 4257 9691 7460 12118 2515 12617 10571 12827 4614 10167 8613 9162 10618 12792 13034 6913 8982 2697 11956 7065 9720 3339 3204 3624 5473 10490 12867 10682 10486 7886 4442 5864 4474 3297 1205 5517 885 8388 12373 1857 8920 7790 6248 11184 4186 10971 2149 12460 10801 2606 7227 2624.4400000000 118 7227 8 8 2623.8800000000 2624.7500000000 0.8700000000 532 9287 1.0000000000 1 1 2624.4400000000 8710.7500000000 8 67 8710.7500000000 False False 8966 10715 10837 7129 8812 6799 9170 7258 7228 2668.4400000000 118 7228 11 8 2667.4400000000 2669.2700000000 1.8300000000 546 4948 11.5000000000 2 2 2668.3200000000 100.0000000000 8 100 114.8750000000 False False 66 101 92 94 94 140 179 153 7229 2693.4700000000 118 7229 5 5 2693.3200000000 2694.0900000000 0.7700000000 554 9289 1.0000000000 1 1 2693.4700000000 69.4000000000 5 40 69.4000000000 False False 56 53 64 58 116 7230 2700.9100000000 118 7230 13 12 2699.7800000000 2701.8500000000 2.0700000000 556 4884 2.0000000000 1 1 2700.9100000000 82.8333333333 12 50 82.8333333333 False False 77 179 70 56 63 53 56 58 51 82 72 177 7231 2705.5100000000 118 7231 14 9 2704.3100000000 2706.1400000000 1.8300000000 557 6995 3.0000000000 1 1 2705.5100000000 68.0000000000 9 33 68.0000000000 False False 80 60 77 86 59 56 72 61 61 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 7232 2716.6500000000 118 7232 5 5 2716.0200000000 2717.1000000000 1.0800000000 561 4902 0.8550724637 33 138 2716.5000000000 999.6450217501 5 100 994.2000000000 False False 927 670 769 510 2095 7233 2721.9200000000 118 7233 28 24 2720.9500000000 2722.6800000000 1.7300000000 562 4828 0.5172413793 13 87 2722.0400000000 806.8533153102 24 100 262.9583333333 False False 77 52 68 987 65 79 94 667 79 533 106 98 205 92 122 120 76 79 105 671 1758 55 56 67 7234 2742.3600000000 118 7234 6 5 2741.7900000000 2742.9700000000 1.1800000000 567 4877 10.0000000000 1 3 2742.3600000000 137.2957997051 5 100 226.2000000000 False False 176 139 179 144 493 7235 2789.8700000000 118 7235 91 81 2787.2500000000 2792.5000000000 5.2500000000 576 5262 2.0000000000 1 1 2789.8700000000 181.7654320987 81 100 181.7654320987 False False 303 102 95 404 264 210 199 542 392 109 225 210 229 166 102 183 312 121 232 324 107 79 195 109 135 344 82 81 77 242 63 141 75 436 352 100 198 142 449 93 71 94 102 68 79 83 310 95 416 190 214 70 193 125 93 178 181 119 107 165 271 183 143 57 67 153 96 99 152 112 121 452 400 208 178 114 65 71 418 103 83 7236 2801.5800000000 118 7236 8 7 2800.8000000000 2801.7200000000 0.9200000000 578 9285 1.0000000000 1 1 2801.5800000000 86.2857142857 7 50 86.2857142857 False False 92 74 78 84 83 95 98 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 7237 2806.8600000000 118 7237 5 5 2806.7500000000 2807.3800000000 0.6300000000 579 5267 0.7272727272 25 55 2807.0300000000 316.0593338082 5 100 570.6000000000 False False 806 350 337 395 965 7238 2809.5200000000 118 7238 7 6 2808.1800000000 2809.9000000000 1.7200000000 579 5265 0.3478260869 19 23 2809.4600000000 106.4517931344 6 33 77.5000000000 False False 62 129 71 61 77 65 7239 2819.2800000000 118 7239 6 5 2818.6100000000 2819.6900000000 1.0800000000 581 9286 1.0000000000 1 1 2819.2800000000 82.4000000000 5 20 82.4000000000 False False 82 93 90 81 66 7240 2832.9800000000 118 7240 5 5 2832.7400000000 2833.5200000000 0.7800000000 585 5174 44.3333333333 1 3 2832.9800000000 1113.0192084594 5 100 1650.6000000000 False False 1755 858 1242 776 3622 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 7241 2866.2700000000 118 7241 5 5 2865.6200000000 2866.7000000000 1.0800000000 593 5203 0.7200000000 53 75 2866.2700000000 230.1514363572 5 100 280.4000000000 False False 271 155 203 132 641 7242 3085.0500000000 118 7242 13 11 3084.3400000000 3085.8000000000 1.4600000000 638 9284 1.0000000000 1 1 3085.0500000000 72.4545454545 11 50 72.4545454545 False False 60 65 62 74 81 73 91 89 68 61 73 7243 3345.7600000000 118 7243 33 27 3343.8700000000 3347.9200000000 4.0500000000 697 5133 0.4736842105 17 38 3345.5100000000 329.9537591669 27 100 124.7037037037 False False 61 79 335 123 105 54 62 175 69 81 204 71 50 74 101 172 216 81 105 115 66 55 116 560 63 67 107 7244 984.4700000000 119 7244 34 34 984.2500000000 984.8600000000 0.6100000000 1 9281 1.0000000000 1 2 984.4600000000 166.0994904751 34 83 771.4411764705 False False 1041 1166 771 940 357 907 1050 1001 1049 947 837 903 203 349 882 961 1044 969 653 115 697 898 1034 678 108 1103 918 937 1165 976 284 97 943 246 7245 988.7400000000 119 7245 91 88 988.3500000000 990.4900000000 2.1400000000 1 6863 1.0000000000 1 3 988.7900000000 193.4805422087 88 100 338.9090909090 False False 656 105 633 107 580 491 111 146 852 86 496 234 791 534 423 120 172 179 656 951 153 478 181 148 87 100 125 908 158 163 377 77 83 197 108 157 70 560 99 112 214 205 418 158 697 408 581 209 638 84 81 827 799 681 99 183 77 155 129 114 450 120 239 66 104 768 879 428 630 119 142 160 673 153 186 102 110 260 184 132 81 867 562 544 463 1119 700 162 7246 999.9100000000 119 7246 7 6 998.6300000000 1000.5700000000 1.9400000000 6 9283 1.0000000000 1 1 999.9100000000 74.3333333333 6 80 74.3333333333 False False 60 118 78 65 62 63 7247 1014.8500000000 119 7247 129 94 1010.7300000000 1017.8800000000 7.1500000000 10 9282 1.0000000000 1 1 1014.8500000000 261.6595744680 94 100 261.6595744680 False False 234 330 255 215 301 153 122 127 191 285 313 179 213 163 165 133 119 414 117 245 358 294 228 118 205 263 567 141 416 254 232 231 289 481 268 299 206 442 217 189 79 106 95 404 318 69 128 259 354 396 390 122 163 275 205 62 322 270 495 211 185 94 220 200 511 209 243 152 263 258 206 323 236 388 266 299 381 242 199 364 340 268 339 468 147 480 196 467 295 310 268 207 180 697 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac Siloxane A104001 101 True False False 1 7248 1030.8400000000 119 7248 94 94 1030.0400000000 1031.4700000000 1.4300000000 15 7 1.0000000000 8 22 1030.8400000000 343.6781622961 94 100 736.6382978723 False False 549 678 569 700 950 485 636 625 889 420 760 1448 401 1056 536 491 861 1377 985 1315 887 582 876 466 593 546 821 584 965 879 936 254 458 1045 342 659 471 830 251 274 893 945 520 1023 1075 410 310 314 1076 969 576 326 463 988 776 662 350 640 1059 319 651 553 630 586 958 801 947 298 568 967 811 931 239 794 734 686 1163 1560 534 987 523 511 2650 187 862 965 322 1189 684 830 461 1163 383 972 7249 1045.4000000000 119 7249 122 75 1043.5600000000 1049.6300000000 6.0700000000 20 9279 1.0000000000 1 1 1045.4000000000 101.2800000000 75 100 101.2800000000 False False 70 145 87 113 99 112 104 232 100 128 102 114 71 79 171 82 76 97 110 105 65 97 57 121 99 134 60 123 57 68 71 68 75 96 172 115 74 60 160 103 61 88 125 70 116 100 75 69 95 100 116 105 94 97 89 78 67 86 69 175 175 104 223 121 68 94 155 191 63 70 63 81 83 74 84 7250 1057.9200000000 119 7250 94 94 1057.2900000000 1058.8100000000 1.5200000000 20 9280 1.0000000000 1 1 1057.9200000000 319.8085106382 94 100 319.8085106382 False False 276 342 238 299 335 299 734 314 371 229 234 524 194 401 342 371 407 512 402 439 262 209 317 247 418 218 274 282 357 396 386 141 164 374 183 309 265 280 184 120 400 400 246 344 459 297 126 210 396 302 294 142 304 318 306 325 251 176 302 135 429 253 474 382 294 376 385 117 354 446 366 357 156 340 207 226 360 466 201 323 274 264 782 352 393 697 265 386 226 261 196 461 302 309 7251 1060.9100000000 119 7251 5 5 1060.8000000000 1061.3000000000 0.5000000000 21 8898 1.0000000000 2 2 1061.2000000000 100.0000000000 5 80 130.4000000000 False False 134 98 154 211 55 7252 1065.8000000000 119 7252 23 22 1064.1600000000 1066.6900000000 2.5300000000 21 9277 1.0000000000 1 1 1065.8000000000 69.5454545454 22 100 69.5454545454 False False 58 70 61 96 66 67 65 68 96 69 61 65 63 64 73 52 62 79 65 107 62 61 7253 1075.8800000000 119 7253 77 64 1074.0700000000 1078.2900000000 4.2200000000 24 8157 2.0000000000 1 1 1075.8800000000 196.5156250000 64 100 196.5156250000 False False 324 327 92 100 72 142 160 139 391 132 71 87 66 100 100 119 226 156 307 120 291 101 349 341 267 64 261 146 309 64 324 482 158 390 193 88 61 228 309 306 129 57 422 209 60 395 67 55 350 158 275 334 426 210 155 154 99 71 159 84 98 66 247 334 7254 1085.4400000000 119 7254 89 89 1084.5700000000 1086.1800000000 1.6100000000 27 7171 1.0000000000 3 6 1084.6800000000 119.9435583128 89 100 613.1797752808 False False 639 625 582 754 672 625 570 827 673 711 796 695 373 569 420 351 962 934 725 569 337 810 733 980 262 937 541 552 378 378 911 401 599 738 482 681 483 964 649 591 256 949 964 595 275 383 734 701 367 879 973 763 939 732 555 476 151 754 509 904 444 419 342 670 164 707 853 660 754 251 732 527 517 372 294 348 571 672 819 430 500 535 950 512 712 223 945 773 539 7255 1090.8100000000 119 7255 148 94 1088.7200000000 1098.1100000000 9.3900000000 27 9278 1.0000000000 1 1 1090.8100000000 1290.5851063829 94 100 1290.5851063829 False False 1002 714 970 1036 1014 2774 1766 2541 2257 1792 702 2458 689 1401 366 1970 1447 1679 2528 2696 1793 477 1707 2261 1441 1052 1202 2062 1101 556 1149 958 844 1449 804 1097 958 727 1210 1057 2227 2626 765 772 883 2199 408 1075 929 1258 471 609 698 1638 2110 2415 830 710 811 974 1116 1680 957 720 526 899 1989 265 771 2095 2549 830 628 1209 864 870 901 1180 645 862 1235 1568 1851 2308 2706 733 1202 1251 1023 789 420 2220 1305 1033 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 7256 1103.7100000000 119 7256 94 94 1103.0200000000 1104.0800000000 1.0600000000 30 82 1.0000000000 3 28 1103.6900000000 2928.5540423359 94 100 9005.4148936170 False False 7595 8054 4654 5221 4471 13176 6417 5510 11259 11898 6755 6880 3455 12237 7177 15781 12640 7153 6292 10371 11896 9080 7235 9112 4489 14784 7999 4771 6265 5591 13024 11675 15016 4189 10461 3771 1430 8648 8449 7421 2432 14716 2505 12327 6805 8860 7630 11585 18196 4780 4155 12047 6470 2345 4862 6621 9067 7627 9117 14633 4664 10027 1416 11725 12920 16154 12714 13737 4877 5115 8375 6992 11616 7927 13755 7192 14605 21343 16288 15372 8463 7721 8500 16315 13330 6160 8824 2453 7383 11494 12326 3370 5218 19056 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 7257 1111.3000000000 119 7257 5 5 1110.8900000000 1111.6800000000 0.7900000000 32 92 0.5555555555 17 18 1111.4800000000 107.7136503851 5 100 144.6000000000 False False 222 57 118 89 237 7258 1122.3600000000 119 7258 54 46 1119.6400000000 1125.3200000000 5.6800000000 34 6816 3.0000000000 1 1 1122.3600000000 96.8260869565 46 100 96.8260869565 False False 74 77 60 59 157 129 192 65 60 74 244 58 90 61 61 54 69 64 87 84 205 94 124 78 66 78 62 67 110 91 54 191 118 104 139 116 63 93 160 68 163 50 68 64 67 142 7259 1131.0000000000 119 7259 94 94 1130.1700000000 1131.5700000000 1.4000000000 36 9123 1.0000000000 1 2 1131.0000000000 690.8247389654 94 100 1515.7127659574 False False 1621 1707 1574 1060 1409 1292 1348 1436 1314 1824 1171 1259 1681 1236 1853 1458 1209 1204 1400 1164 1054 1805 1443 1288 1217 2485 2081 1299 1448 1844 1654 2124 1487 1107 1455 1923 1018 1438 1505 1390 1372 1164 924 2124 1122 1398 1132 2316 1487 1131 1769 2049 1014 1218 1180 1303 1938 1366 2008 2310 988 1101 1277 2116 1408 1686 1523 2223 2146 1417 1295 1243 2009 1427 1157 1423 1272 1205 1291 1284 2059 1313 1389 1557 1207 3084 1872 1154 1063 1067 1845 1313 1223 3230 7260 1138.3400000000 119 7260 26 24 1137.8300000000 1140.1400000000 2.3100000000 36 9268 1.0000000000 1 1 1138.3400000000 71.9166666666 24 60 71.9166666666 False False 60 79 78 64 60 70 59 76 71 83 63 76 88 72 113 77 59 64 59 82 67 65 76 65 7261 1146.2000000000 119 7261 98 85 1145.2600000000 1147.0200000000 1.7600000000 40 9270 2.0000000000 1 1 1146.2000000000 138.0588235294 85 100 138.0588235294 False False 124 76 169 158 96 131 75 185 235 416 98 132 118 130 91 144 174 75 140 237 208 121 79 154 131 191 247 69 115 175 125 181 126 147 145 94 69 74 263 123 175 126 103 124 83 104 167 78 266 204 115 93 115 96 138 142 96 86 91 87 73 132 207 78 160 78 113 107 124 115 128 299 173 95 247 180 95 75 160 168 76 86 222 140 74 7262 1163.2200000000 119 7262 5 5 1162.7200000000 1163.5600000000 0.8400000000 43 7025 0.7777777777 5 9 1163.1300000000 296.8899064982 5 100 582.4000000000 False False 922 639 278 620 453 7263 1169.9700000000 119 7263 57 50 1169.0300000000 1171.2300000000 2.2000000000 46 7355 0.2000000000 3 10 1169.9600000000 193.1172017602 50 100 109.1600000000 False False 69 76 111 146 111 99 126 70 67 96 121 87 60 157 166 120 213 128 92 112 131 81 218 66 104 115 220 261 66 94 228 79 98 139 88 55 83 89 61 73 57 62 62 105 87 123 88 125 92 81 7264 1177.6800000000 119 7264 14 13 1177.0100000000 1179.3700000000 2.3600000000 49 114 0.7333333333 30 30 1178.2800000000 100.0000000000 13 100 93.1538461538 False False 96 91 95 79 75 108 105 114 88 64 101 72 123 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 7265 1197.5800000000 119 7265 82 81 1196.9800000000 1198.7300000000 1.7500000000 53 139 0.7619047619 16 21 1197.5900000000 348.5094945478 81 100 1297.0493827160 False False 1752 2129 1794 343 188 3625 2289 2704 634 213 310 2048 501 1754 980 224 403 1999 1232 2300 1070 2647 709 826 779 68 1084 53 2825 818 1113 1390 1659 1080 2587 1966 1183 2089 372 1193 902 930 814 1763 2642 273 285 1120 528 578 2322 1381 1600 421 1594 539 1190 1017 1338 1773 70 246 2070 571 2247 1624 3435 1676 1120 728 3011 2045 3588 1138 345 1180 641 1219 232 290 1642 7266 1202.1800000000 119 7266 9 7 1201.6300000000 1202.6100000000 0.9800000000 55 9267 1.0000000000 1 1 1202.1800000000 66.7142857142 7 60 66.7142857142 False False 66 60 53 50 73 60 105 7267 1206.0900000000 119 7267 93 89 1205.6300000000 1206.4700000000 0.8400000000 56 6051 2.3333333333 3 3 1206.1300000000 100.0000000000 89 100 197.2808988764 False False 174 136 150 201 230 236 95 118 101 152 130 416 107 159 146 139 372 147 361 232 207 288 193 118 173 220 211 210 206 257 94 128 303 159 161 91 190 106 306 287 155 269 276 194 140 65 298 240 168 124 187 266 239 228 68 173 272 126 193 160 120 92 242 122 260 115 156 124 116 234 190 183 223 312 352 126 272 72 159 467 257 221 290 168 241 160 314 145 274 aa3e2af0-ab7a-4a1e-a391-199c049d7162 Butyric acid, 4-hydroxy- Acid (Hydroxy) M000428 101 DL- C4H8O3 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) 591-81-1 ChEBI:30830 C00989 9fdfbe4a-c9ed-4cb3-9bbe-e8097648209d Butanoic acid, 4-hydroxy- (2TMS) A126002 101 C10H24O3Si2 55133-95-4 True False False 1 7268 1232.1100000000 119 7268 37 35 1231.6500000000 1232.9200000000 1.2700000000 64 6848 1.0000000000 6 6 1232.1700000000 100.0000000000 35 50 178.4857142857 False False 111 98 121 182 252 146 108 215 123 111 268 65 252 178 263 189 272 237 85 183 220 289 185 65 330 186 205 289 216 215 201 148 80 75 84 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 7269 1236.6800000000 119 7269 94 94 1236.3300000000 1237.4000000000 1.0700000000 67 172 1.0000000000 9 26 1236.7100000000 1370.1468245951 94 100 5779.0000000000 False False 5668 6719 4263 4504 4032 8130 7937 7718 8260 6878 6405 7362 4408 7853 4864 7780 9100 5087 8082 7264 6409 5245 6749 5992 7579 5726 4335 6725 3936 3855 6411 4629 4486 5007 4028 5833 6492 3934 6855 4194 7565 7367 4561 5223 5011 7688 4495 5873 5043 4743 4304 3832 5015 6796 5567 8059 7261 4158 5503 3761 4913 6315 6325 6653 3672 6858 5239 3655 4807 6800 8594 5462 5104 5215 4233 4784 5419 6153 4270 4718 5953 5472 6391 8830 8000 5275 7154 4922 4100 4256 4151 7383 5303 4288 7270 1253.6300000000 119 7270 97 86 1253.0000000000 1256.0200000000 3.0200000000 71 187 1.0000000000 21 22 1253.6400000000 107.8970622211 86 100 559.1627906976 False False 268 128 118 796 679 288 681 572 222 1333 1482 627 380 626 117 209 1018 1279 431 473 206 742 804 981 69 1891 224 395 58 140 836 86 262 573 164 531 123 1425 243 1013 144 812 2134 1503 330 599 670 1178 1743 958 1165 143 512 186 860 404 1080 55 76 119 212 439 841 479 557 76 181 109 167 87 235 255 117 374 635 68 379 371 381 842 236 1273 136 1461 912 101 7271 1259.3600000000 119 7271 94 94 1259.0100000000 1259.7600000000 0.7500000000 72 5983 7.5000000000 2 2 1259.3700000000 100.0000000000 94 100 1643.1702127659 False False 1378 1591 1155 958 1031 2424 1584 1901 2267 6594 781 1917 901 2115 994 2046 1957 1249 1593 2286 1710 1248 1352 1850 1496 1616 3091 1772 1246 839 1967 5263 1203 1390 1103 1457 992 1143 1181 1059 1989 2162 781 1464 1185 1840 836 1319 1637 1383 1009 1113 907 1319 1629 1803 1715 970 1363 1129 832 1928 853 1883 1180 1793 1700 1223 782 1517 2251 1272 1291 1520 1245 1295 1569 2094 1156 1482 3654 1541 1576 7558 2392 898 1469 1273 1255 1040 1191 1927 1175 1390 7272 1263.1200000000 119 7272 87 86 1262.3700000000 1263.9400000000 1.5700000000 73 5390 3.5000000000 2 2 1263.1000000000 100.0000000000 86 100 2169.9651162790 False False 3330 1262 1436 594 1003 2508 947 2202 1980 5012 1713 1788 2876 1434 746 901 1078 2903 7060 1869 1748 2221 5847 1822 227 5917 1294 521 1082 3505 2631 388 1334 2329 3119 2078 1324 4008 1636 1613 1511 1882 5612 6703 3045 2142 1409 882 5989 3320 3207 1081 3057 473 733 1978 921 390 1227 988 1195 818 1196 6363 904 1664 1001 1945 2263 1664 359 2423 69 4857 770 257 3681 155 1872 2471 4210 5484 1373 3756 1389 642 7273 1274.9100000000 119 7273 5 5 1274.7300000000 1275.1800000000 0.4500000000 77 219 0.8571428571 5 14 1274.9200000000 658.6739589516 5 100 1033.4000000000 False False 1246 928 689 1124 1180 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 7274 1290.7000000000 119 7274 87 85 1290.3100000000 1291.4600000000 1.1500000000 83 239 1.0000000000 9 9 1290.8400000000 100.0000000000 85 100 319.8470588235 False False 270 217 111 307 183 260 181 369 215 308 477 508 336 246 154 89 235 404 793 416 309 115 331 466 1148 197 708 206 80 94 160 164 712 270 548 190 294 178 1192 307 634 116 690 761 362 178 312 164 333 718 610 746 216 212 309 311 287 64 64 141 267 142 184 551 146 170 211 187 118 146 171 116 359 121 203 269 142 206 575 222 474 103 866 192 70 7275 1296.3800000000 119 7275 38 35 1295.7800000000 1298.1900000000 2.4100000000 85 311 0.3928571428 10 28 1296.2800000000 326.2426385785 35 100 352.9142857142 False False 714 77 58 96 311 789 127 571 243 107 142 699 527 683 459 89 900 430 593 571 321 592 607 264 237 64 578 535 100 65 226 299 141 68 69 7276 1301.9000000000 119 7276 63 57 1300.3300000000 1303.1100000000 2.7800000000 89 356 6.0000000000 1 1 1301.9000000000 380.2807017543 57 100 380.2807017543 False False 64 252 81 113 90 87 4351 226 272 136 67 74 59 261 137 81 72 104 216 2610 156 59 59 62 2158 189 60 220 57 312 62 271 260 233 206 80 88 291 262 110 128 73 146 247 72 114 87 73 2207 104 3105 74 143 225 73 169 88 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 7277 1309.8700000000 119 7277 85 78 1309.3200000000 1310.4700000000 1.1500000000 90 280 1.7500000000 2 4 1309.8600000000 104.9572228226 78 100 163.7564102564 False False 259 220 173 180 74 244 110 213 274 182 134 137 83 268 301 134 65 264 304 117 154 120 78 133 245 151 121 212 123 172 322 108 175 131 103 251 79 78 98 72 126 154 126 91 127 86 194 69 166 149 273 190 221 129 138 236 86 314 93 190 228 238 187 102 106 293 75 233 116 187 295 55 171 81 163 78 99 246 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 7278 1320.3000000000 119 7278 88 88 1319.9500000000 1320.6800000000 0.7300000000 95 289 1.0000000000 14 24 1320.3000000000 228.1413024254 88 100 619.8636363636 False False 418 330 361 1053 628 798 779 1189 949 269 974 1526 603 303 569 854 1004 1051 1096 551 861 156 946 993 833 265 1129 694 434 371 169 254 577 524 1001 628 272 662 299 833 342 454 140 478 1474 736 219 860 374 840 1486 615 702 361 750 513 943 916 1144 737 363 193 419 712 848 559 681 535 339 380 233 263 416 467 224 458 663 289 424 327 619 639 262 807 198 738 476 726 7279 1329.8900000000 119 7279 7 6 1329.5300000000 1330.4300000000 0.9000000000 100 9266 1.0000000000 1 1 1329.8900000000 67.5000000000 6 40 67.5000000000 False False 63 75 79 68 66 54 7280 1332.9200000000 119 7280 6 5 1332.6500000000 1333.2900000000 0.6400000000 102 400 0.7500000000 4 4 1332.8400000000 100.0000000000 5 80 75.2000000000 False False 57 114 60 68 77 7281 1335.5900000000 119 7281 5 5 1335.4900000000 1335.8000000000 0.3100000000 103 404 0.8923076923 52 65 1335.6200000000 211.6966635128 5 100 599.2000000000 False False 894 595 509 347 651 7282 1346.2000000000 119 7282 60 53 1345.5800000000 1346.9700000000 1.3900000000 110 6842 0.2857142857 3 7 1346.2000000000 201.3218530754 53 100 119.8867924528 False False 54 125 288 74 166 237 227 56 88 218 72 96 79 106 56 188 171 64 89 186 64 66 82 105 111 72 209 57 101 75 56 110 70 88 69 359 132 148 95 218 401 129 95 91 79 65 61 71 112 62 69 118 74 7283 1351.0000000000 119 7283 49 45 1350.4400000000 1351.4800000000 1.0400000000 111 5321 0.7142857142 1 7 1351.0000000000 515.5589061174 45 100 193.0000000000 False False 138 213 76 191 589 295 351 144 185 129 107 107 61 163 276 84 276 68 214 61 69 208 216 76 210 354 666 145 301 326 163 157 247 198 379 97 66 111 70 87 134 132 138 303 104 7284 1355.3300000000 119 7284 8 7 1355.0000000000 1356.1200000000 1.1200000000 114 9264 1.0000000000 1 1 1355.3300000000 89.1428571428 7 100 89.1428571428 False False 54 125 77 104 70 53 141 7285 1360.1200000000 119 7285 32 28 1359.1800000000 1361.2600000000 2.0800000000 115 9265 1.0000000000 1 1 1360.1200000000 68.1785714285 28 80 68.1785714285 False False 63 68 76 58 80 52 51 55 72 72 80 88 54 65 65 64 73 51 71 59 82 50 61 68 75 66 126 64 7286 1371.5700000000 119 7286 31 29 1370.5000000000 1372.0200000000 1.5200000000 118 9262 1.0000000000 1 2 1371.4000000000 126.4850409250 29 67 76.6896551724 False False 73 60 73 83 93 82 69 70 79 88 83 59 95 61 93 71 71 72 74 112 69 96 73 71 87 58 107 50 52 7287 1376.1200000000 119 7287 84 63 1375.0900000000 1377.0200000000 1.9300000000 119 9263 1.0000000000 1 1 1376.1200000000 105.7460317460 63 100 105.7460317460 False False 71 66 114 60 62 60 68 93 81 235 118 221 76 87 96 157 61 107 130 90 174 134 89 67 130 56 82 123 74 146 112 198 125 136 143 232 74 76 110 111 169 110 60 95 148 65 62 75 68 83 116 89 121 57 87 130 118 79 149 77 123 62 74 7288 1391.2100000000 119 7288 81 74 1390.1800000000 1391.7500000000 1.5700000000 125 479 3.0000000000 1 2 1391.1100000000 408.0360776678 74 100 176.4729729729 False False 140 246 104 128 104 142 158 204 164 119 98 319 77 391 186 122 251 436 159 215 159 122 77 149 349 70 51 225 160 474 95 127 217 243 167 351 93 161 129 236 87 197 113 80 179 146 117 305 121 109 440 78 112 104 291 57 260 74 111 267 183 138 230 211 208 82 273 374 104 145 123 136 115 71 7289 1395.2600000000 119 7289 6 5 1394.9600000000 1395.8600000000 0.9000000000 127 470 3.0000000000 1 1 1395.2600000000 100.0000000000 5 100 100.0000000000 False False 134 100 65 67 134 7290 1401.8600000000 119 7290 10 10 1401.5800000000 1402.3700000000 0.7900000000 128 9261 1.0000000000 1 1 1401.8600000000 67.9000000000 10 67 67.9000000000 False False 61 66 53 76 71 55 100 71 69 57 7291 1406.5100000000 119 7291 17 16 1406.0900000000 1406.9700000000 0.8800000000 130 451 0.5000000000 9 10 1406.3800000000 120.5925688238 16 100 81.6250000000 False False 61 173 138 62 82 57 81 51 145 73 57 63 79 66 62 56 7292 1411.8700000000 119 7292 73 71 1411.4300000000 1412.2100000000 0.7800000000 132 523 6.0000000000 2 2 1411.8800000000 100.0000000000 71 100 183.2112676056 False False 162 260 127 151 85 134 183 155 237 95 118 280 102 294 139 140 108 379 238 248 126 193 195 321 88 188 144 447 175 116 235 231 249 281 89 130 150 243 166 207 165 90 203 129 150 288 88 120 364 170 97 121 257 87 214 110 113 245 227 128 191 224 200 226 334 132 136 189 131 164 106 7293 1421.9500000000 119 7293 87 84 1421.5000000000 1422.8700000000 1.3700000000 136 512 11.0000000000 1 1 1421.9500000000 295.0119047619 84 100 295.0119047619 False False 328 324 248 195 104 522 62 435 476 289 142 116 142 236 211 215 259 96 227 553 471 130 460 348 397 153 301 372 142 176 278 570 143 506 449 267 447 392 645 420 279 172 476 276 232 194 298 138 173 434 262 174 498 365 218 210 501 214 190 140 262 541 347 427 189 384 297 505 240 251 134 348 101 447 251 615 360 188 282 177 162 195 194 193 7294 1436.4600000000 119 7294 5 5 1436.3700000000 1436.7700000000 0.4000000000 141 7037 9.0000000000 1 1 1436.4600000000 459.6000000000 5 100 459.6000000000 False False 291 103 120 1530 254 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 7295 1445.6500000000 119 7295 5 5 1445.3200000000 1445.7400000000 0.4200000000 144 497 0.8684210526 14 38 1445.6500000000 696.6809224669 5 100 1918.4000000000 False False 1072 480 457 6739 844 7296 1455.2600000000 119 7296 72 60 1454.3300000000 1456.2600000000 1.9300000000 149 9256 1.0000000000 1 1 1455.2600000000 85.8166666666 60 100 85.8166666666 False False 101 89 71 78 143 63 116 158 115 78 61 76 59 55 84 88 62 96 87 96 63 83 61 92 86 52 67 150 88 77 102 62 65 98 101 95 79 85 67 57 91 59 73 111 75 110 73 81 69 166 149 77 70 100 73 81 73 69 74 69 7297 1462.5300000000 119 7297 91 88 1461.2700000000 1464.1800000000 2.9100000000 150 564 4.8750000000 3 8 1462.9400000000 8702.6154678353 88 100 2986.6022727272 False False 620 1417 18151 6127 5808 22525 210 1329 21523 295 1627 4010 450 907 9430 205 3658 5048 410 673 2671 703 1197 1572 9687 213 1721 2345 106 5414 196 698 5777 109 3616 3759 485 662 1588 8269 1683 4439 488 4772 2160 1234 567 880 4706 3433 2197 617 532 1860 549 103 4175 2739 4589 418 8861 361 1656 174 7037 798 7194 14686 1804 1041 587 607 85 1040 206 655 196 268 864 151 1580 553 530 1055 527 532 12271 150 7298 1466.1400000000 119 7298 43 43 1465.8200000000 1466.5400000000 0.7200000000 151 534 0.4166666666 1 12 1466.1600000000 517.8271955589 43 100 217.5813953488 False False 272 303 152 191 230 232 183 87 84 196 235 515 129 263 173 104 156 275 57 104 248 61 190 60 124 139 78 224 171 228 373 207 399 281 230 118 1311 260 60 291 77 160 125 7299 1477.3200000000 119 7299 88 88 1476.6600000000 1478.2600000000 1.6000000000 156 736 0.8803418803 25 117 1477.3100000000 3128.7031411684 88 100 7947.8409090909 False False 18637 10109 9793 4818 1952 20562 421 9788 15147 3186 6134 2340 1477 23706 1986 8781 8540 2300 4986 24093 10068 17930 6706 6272 3239 2079 6831 9758 495 8325 2017 10557 5478 4785 13412 6160 15644 9346 7188 4129 9442 2509 10845 4614 7392 3458 17876 7806 1254 2492 11696 5538 4617 9067 5551 5338 3132 9447 3569 6340 6763 7982 9347 453 1903 25792 2970 14410 7987 13087 12536 14501 3506 14924 2150 18459 533 3280 22287 315 10458 4234 15515 5363 8595 2877 2120 5905 7300 1482.7500000000 119 7300 5 5 1482.6800000000 1483.0700000000 0.3900000000 158 795 0.7058823529 16 34 1482.7800000000 543.3198257674 5 100 680.0000000000 False False 795 646 455 598 906 7301 1490.6100000000 119 7301 17 16 1490.2100000000 1490.8100000000 0.6000000000 160 9257 1.0000000000 1 1 1490.6100000000 92.8125000000 16 100 92.8125000000 False False 64 65 67 56 116 249 98 181 100 75 66 66 108 62 58 54 7302 1500.0000000000 119 7302 5 5 1499.9100000000 1500.3000000000 0.3900000000 162 9258 1.0000000000 1 1 1500.0000000000 66.0000000000 5 33 66.0000000000 False False 50 68 78 71 63 7303 1502.3000000000 119 7303 13 10 1501.1200000000 1502.9600000000 1.8400000000 162 6502 1.3333333333 2 3 1502.3600000000 105.3626061778 10 83 107.3000000000 False False 71 91 105 118 60 103 123 196 99 107 7304 1509.3400000000 119 7304 28 27 1508.4800000000 1509.6400000000 1.1600000000 165 627 0.5384615384 10 26 1509.3400000000 483.1010541700 27 100 258.2222222222 False False 122 231 318 105 263 91 632 182 224 98 98 357 65 369 443 485 196 311 425 87 475 76 55 149 325 450 340 7305 1513.8400000000 119 7305 6 5 1513.6300000000 1513.9100000000 0.2800000000 166 660 0.7551020408 38 49 1513.8300000000 151.7306634413 5 100 416.8000000000 False False 794 700 212 134 244 7306 1523.4900000000 119 7306 99 68 1520.7300000000 1525.1000000000 4.3700000000 170 687 2.0000000000 2 7 1524.2600000000 1945.4470910473 68 100 349.8529411764 False False 173 188 119 200 102 83 106 5657 255 70 76 204 138 84 186 124 222 91 222 77 2704 295 87 56 83 2081 95 104 94 103 109 68 230 88 168 84 58 133 101 107 155 77 137 156 158 64 105 69 111 106 121 280 238 72 98 92 108 63 134 1534 4010 85 83 80 101 62 129 137 7307 1528.2200000000 119 7307 83 83 1527.9000000000 1528.4900000000 0.5900000000 171 857 1.1666666666 5 6 1528.1400000000 213.6165150952 83 100 494.3734939759 False False 641 749 351 465 194 726 154 632 838 510 393 282 507 270 388 560 333 457 916 768 314 511 464 824 727 520 93 214 443 814 263 619 670 478 448 528 1199 830 486 261 795 870 479 411 413 184 332 851 384 460 693 326 274 366 773 510 258 359 305 776 112 304 1022 227 717 712 549 481 497 162 846 700 58 983 74 533 297 429 388 255 438 293 297 7308 1539.1800000000 119 7308 10 10 1538.7500000000 1539.6000000000 0.8500000000 174 9259 1.0000000000 1 1 1539.1800000000 75.2000000000 10 80 75.2000000000 False False 84 72 62 79 86 91 73 77 74 54 7309 1545.1700000000 119 7309 87 87 1544.7400000000 1545.5900000000 0.8500000000 179 892 1.0000000000 22 32 1545.1800000000 161.4149709639 87 100 426.5172413793 False False 615 581 246 397 166 405 120 398 622 1811 166 316 171 259 192 432 439 342 361 708 588 184 347 362 379 1401 272 501 57 284 942 557 517 338 408 355 380 345 348 562 488 309 166 476 239 134 283 383 102 254 265 317 321 372 161 313 292 477 376 253 355 234 495 191 1039 115 620 701 498 598 377 146 1157 1150 732 126 1758 843 79 215 226 379 181 158 308 202 369 7310 1554.1600000000 119 7310 87 80 1553.0800000000 1554.7400000000 1.6600000000 184 821 0.8333333333 4 6 1554.1600000000 100.0098528333 80 100 167.6250000000 False False 163 120 87 240 101 68 151 137 213 284 94 178 91 89 181 377 254 202 188 145 223 135 174 74 213 173 106 148 61 319 204 129 199 101 75 258 209 171 146 412 141 120 209 203 115 157 378 203 226 118 183 157 95 218 68 189 160 183 69 124 145 111 129 237 138 146 250 206 64 113 118 186 77 245 169 328 90 280 62 107 7311 1557.7800000000 119 7311 6 5 1556.9800000000 1558.2200000000 1.2400000000 186 9260 1.0000000000 1 1 1557.7800000000 145.0000000000 5 100 145.0000000000 False False 149 109 119 78 270 7312 1562.8000000000 119 7312 32 26 1562.2400000000 1563.5200000000 1.2800000000 187 6710 1.6666666666 1 3 1562.8000000000 116.3582307935 26 100 116.8461538461 False False 173 81 79 197 63 104 64 129 68 134 95 228 59 99 124 75 190 75 100 281 133 89 65 69 70 194 7313 1568.0600000000 119 7313 30 29 1567.6300000000 1568.5300000000 0.9000000000 189 9250 1.0000000000 1 1 1568.0600000000 132.7586206896 29 100 132.7586206896 False False 149 142 84 127 288 178 91 87 70 207 105 148 50 65 119 219 180 75 243 68 70 173 199 102 97 114 57 59 284 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 7314 1571.5000000000 119 7314 88 88 1570.2900000000 1571.8300000000 1.5400000000 191 1052 0.9019607843 14 51 1571.5100000000 978.6589362144 88 100 2594.3522727272 False False 1514 1905 4097 2052 4189 5300 571 4529 8197 2312 2978 2310 4520 1262 3671 170 833 2104 9356 3679 1859 1191 4529 4272 3148 1050 4560 1352 239 2477 1236 1155 3369 406 1179 3450 1524 1697 1181 4655 1609 2967 751 2523 4614 3130 850 3260 4874 1719 4674 7941 6219 1535 1643 232 1657 1788 2405 393 2188 596 1315 578 4488 4604 2907 4790 1300 1271 1232 823 105 2044 972 3553 427 1829 2166 263 1484 6453 2227 2093 660 7544 5310 219 7315 1583.5700000000 119 7315 29 28 1583.2100000000 1584.1400000000 0.9300000000 197 1024 0.9130434782 23 23 1583.6100000000 100.0000000000 28 100 191.2142857142 False False 198 181 221 88 130 313 59 81 258 237 127 136 343 179 247 383 203 136 261 196 318 207 220 73 131 168 175 85 7316 1588.1100000000 119 7316 22 20 1587.5600000000 1588.9700000000 1.4100000000 200 9251 1.0000000000 1 1 1588.1100000000 74.8500000000 20 100 74.8500000000 False False 73 61 62 78 91 80 81 79 94 79 91 58 71 100 63 68 62 60 64 82 7317 1601.6300000000 119 7317 59 53 1600.1100000000 1602.9900000000 2.8800000000 206 949 2.0000000000 2 2 1602.0600000000 100.0000000000 53 100 298.3018867924 False False 98 91 79 157 392 626 641 174 776 86 60 79 89 299 640 337 927 249 261 64 273 155 65 1120 85 202 353 934 599 106 67 982 538 1009 59 97 65 95 82 294 64 67 64 167 118 392 154 68 64 275 89 472 511 7318 1608.3000000000 119 7318 5 5 1607.9200000000 1608.5800000000 0.6600000000 208 919 1.6666666666 3 3 1608.3000000000 100.0000000000 5 100 127.8000000000 False False 158 221 98 68 94 7319 1613.2600000000 119 7319 72 66 1611.7300000000 1614.1200000000 2.3900000000 210 999 3.0000000000 2 2 1613.2600000000 102.2766962349 66 100 360.8484848484 False False 662 115 63 141 98 159 176 501 841 382 182 162 1279 1020 112 245 65 598 530 82 118 352 131 240 607 458 187 63 517 595 87 591 647 662 149 59 94 59 766 1142 1134 137 122 135 90 199 96 144 58 1165 126 72 146 86 54 991 80 92 109 947 627 721 93 1239 80 136 7320 1615.9600000000 119 7320 6 5 1615.7900000000 1616.2300000000 0.4400000000 212 9252 1.0000000000 1 2 1616.0000000000 126.7005008590 5 100 181.8000000000 False False 235 197 114 87 276 7321 1619.2700000000 119 7321 9 8 1618.8600000000 1619.7500000000 0.8900000000 215 7761 0.6666666666 3 3 1619.2700000000 100.0000000000 8 50 63.3750000000 False False 66 52 58 67 58 71 65 70 7322 1629.0700000000 119 7322 56 54 1628.3000000000 1630.6600000000 2.3600000000 220 1259 0.8400000000 37 125 1629.1000000000 3963.2847277524 54 100 3996.0000000000 False False 6377 139 65 1389 1193 85 94 8725 9768 4817 1189 12443 11004 3790 217 952 11950 583 122 56 273 1022 4909 423 2284 14275 7146 3060 476 13977 9513 9337 211 1142 1005 126 937 13820 110 804 167 3410 673 805 10769 595 303 633 9077 5743 5116 2272 14738 1675 7323 1632.5900000000 119 7323 51 49 1631.8300000000 1634.5900000000 2.7600000000 221 9253 1.0000000000 1 1 1632.5900000000 144.0204081632 49 83 144.0204081632 False False 59 68 166 161 161 248 194 115 204 147 133 71 282 240 134 147 131 261 135 139 108 164 67 94 181 120 176 100 113 93 88 209 82 208 98 166 170 119 98 168 137 100 204 216 188 100 62 78 154 7324 1641.6700000000 119 7324 8 8 1641.3600000000 1642.5300000000 1.1700000000 227 9254 1.0000000000 1 1 1641.6700000000 71.7500000000 8 40 71.7500000000 False False 71 65 67 71 66 97 68 69 7325 1645.3900000000 119 7325 73 69 1644.8800000000 1646.1400000000 1.2600000000 228 1370 4.0000000000 1 1 1645.3900000000 230.6956521739 69 100 230.6956521739 False False 162 159 678 72 92 223 254 303 752 124 95 162 355 373 104 135 127 153 112 465 212 157 83 237 263 431 114 114 122 266 96 336 91 658 189 246 102 82 76 972 292 284 239 235 136 1032 122 1097 57 138 72 78 214 92 74 124 76 131 53 118 70 151 357 137 148 103 355 120 66 7326 1649.4100000000 119 7326 7 7 1648.7500000000 1650.0200000000 1.2700000000 230 9255 1.0000000000 1 1 1649.4100000000 72.0000000000 7 60 72.0000000000 False False 90 64 63 67 60 99 61 7327 1654.5300000000 119 7327 44 42 1653.8800000000 1655.2500000000 1.3700000000 232 6389 1.0000000000 2 3 1654.5300000000 100.0000000000 42 100 114.1904761904 False False 107 81 99 56 141 137 112 59 54 94 180 97 84 141 136 166 172 127 85 199 139 81 180 107 114 72 147 131 132 88 97 125 135 64 86 112 86 91 157 99 165 61 7328 1663.6700000000 119 7328 5 5 1663.4900000000 1663.7000000000 0.2100000000 236 1145 0.7777777777 10 63 1663.6800000000 3513.5472020961 5 100 5645.8000000000 False False 7424 4640 3459 5306 7400 7329 1666.8900000000 119 7329 67 63 1666.0700000000 1669.3300000000 3.2600000000 236 1137 0.5625000000 40 48 1666.8900000000 2179.9275315973 63 100 1029.3809523809 False False 293 192 68 63 65 110 322 3579 4640 335 259 1840 66 93 391 511 527 3465 4733 122 125 1037 326 2303 87 500 272 2837 2017 171 1840 6058 4605 277 227 109 4343 1440 4633 240 502 64 118 141 112 352 343 113 181 129 59 62 90 499 101 174 201 1355 120 2814 173 1867 160 7330 1683.0200000000 119 7330 26 23 1682.5500000000 1683.5900000000 1.0400000000 242 6124 0.4000000000 1 5 1683.0300000000 127.0906890475 23 83 81.0869565217 False False 54 75 58 63 53 58 88 91 112 70 83 91 103 99 132 63 58 59 84 77 126 80 88 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 7331 1700.4900000000 119 7331 41 39 1700.1000000000 1701.1700000000 1.0700000000 248 1533 0.8750000000 2 8 1700.5700000000 288.7308462103 39 100 168.5384615384 False False 85 133 764 83 62 96 112 82 672 136 484 75 61 83 130 87 121 67 63 120 67 59 68 72 75 69 212 89 93 64 509 205 783 190 99 59 117 91 136 7332 1704.5300000000 119 7332 6 6 1704.2600000000 1704.6300000000 0.3700000000 250 8923 0.7500000000 2 4 1704.5200000000 100.0000000000 6 50 194.0000000000 False False 149 118 174 377 56 290 7333 1706.6900000000 119 7333 9 9 1706.2600000000 1707.0300000000 0.7700000000 250 1585 0.5000000000 8 8 1706.7400000000 100.0000000000 9 67 83.6666666666 False False 84 51 138 83 144 60 58 50 85 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 7334 1709.8800000000 119 7334 97 94 1709.0500000000 1710.6200000000 1.5700000000 251 1469 0.9791666666 27 48 1709.8600000000 360.1481714313 94 100 901.1063829787 False True 722 1058 990 981 831 1250 1429 1431 1507 219 1236 1591 1218 762 720 367 610 1239 1814 1658 1177 515 1291 1243 1430 178 166 1651 899 778 471 99 802 1212 741 869 1201 682 685 845 1983 755 1081 338 881 1705 1114 125 507 1113 702 113 1004 1771 1349 993 1002 828 584 71 1005 1106 1192 527 576 384 675 119 1037 1071 1894 442 63 1149 916 696 713 526 274 992 170 1456 1129 217 1274 811 970 1239 924 782 339 1899 908 642 7335 1713.5500000000 119 7335 16 15 1713.1900000000 1713.9300000000 0.7400000000 252 1495 0.8181818181 14 33 1713.5800000000 1456.7106121016 15 100 686.0666666666 False False 74 2330 70 1680 1284 51 73 63 54 95 1713 2607 62 76 59 7336 1722.6400000000 119 7336 57 52 1722.3700000000 1723.4200000000 1.0500000000 256 1397 0.4000000000 47 75 1722.5800000000 2154.7170032909 52 100 332.9038461538 False False 84 61 56 62 170 99 3982 72 180 101 134 79 65 248 100 62 247 1744 133 82 1416 157 111 97 249 80 134 387 81 105 69 163 261 355 68 108 60 103 88 89 86 151 69 85 1149 101 2898 91 182 293 137 127 7337 1726.7800000000 119 7337 45 44 1726.2400000000 1727.6700000000 1.4300000000 257 6394 0.1333333333 15 30 1726.7000000000 210.7612517859 44 100 162.0000000000 False False 126 67 92 65 727 132 174 118 136 123 90 88 108 145 108 530 159 397 60 116 60 66 192 125 174 129 54 88 156 137 61 100 127 76 94 62 561 74 768 70 63 61 125 144 7338 1733.4600000000 119 7338 5 5 1733.1900000000 1733.6400000000 0.4500000000 259 1805 0.7317073170 39 41 1733.3600000000 118.0330655397 5 100 279.2000000000 False False 351 212 261 218 354 7339 1738.6300000000 119 7339 43 34 1737.7500000000 1740.1300000000 2.3800000000 260 9248 1.0000000000 1 1 1738.6300000000 79.5000000000 34 100 79.5000000000 False False 76 54 66 127 73 100 118 70 83 92 92 72 62 52 84 65 125 110 55 83 73 88 61 65 64 85 55 52 80 78 68 91 52 132 7340 1747.8600000000 119 7340 90 85 1747.4500000000 1749.3300000000 1.8800000000 265 1787 9.0000000000 1 1 1747.8600000000 277.1764705882 85 100 277.1764705882 False False 264 223 150 200 211 378 315 128 560 112 218 455 139 352 310 181 196 581 242 193 71 248 281 506 452 394 147 210 102 673 95 405 160 235 296 114 301 214 537 294 334 835 238 166 111 185 316 191 431 603 765 243 278 238 190 146 248 220 103 67 373 227 389 257 210 208 208 127 84 103 178 157 377 164 369 495 165 235 153 372 167 153 686 330 322 7341 1754.8600000000 119 7341 95 84 1754.1200000000 1756.4300000000 2.3100000000 269 1693 1.0000000000 1 2 1754.8800000000 109.8351479018 84 100 180.6428571428 False False 339 218 130 142 272 402 152 253 84 70 125 156 178 371 127 103 138 270 85 114 139 97 156 125 96 276 148 122 132 123 180 105 229 203 130 134 291 113 122 316 111 76 183 154 144 103 94 149 176 408 192 213 211 70 113 74 228 207 124 292 360 142 275 213 63 199 186 214 145 148 191 184 189 457 233 318 94 161 155 169 122 192 151 325 7342 1765.8200000000 119 7342 22 18 1765.1500000000 1767.5300000000 2.3800000000 272 9249 1.0000000000 1 1 1765.8200000000 83.3333333333 18 50 83.3333333333 False False 63 56 68 87 86 77 96 173 105 61 83 64 64 91 56 90 61 119 7343 1776.8800000000 119 7343 40 32 1775.3500000000 1777.6400000000 2.2900000000 276 1631 6.0000000000 1 1 1776.8800000000 310.8437500000 32 100 310.8437500000 False False 104 73 2110 115 69 152 75 54 118 1094 72 65 1005 106 63 62 103 62 163 101 64 135 122 76 68 1520 1760 67 93 119 84 73 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 7344 1785.1000000000 119 7344 8 8 1784.6100000000 1785.6000000000 0.9900000000 278 1664 0.2777777777 24 36 1785.2200000000 166.7710806594 8 67 110.6250000000 False False 90 234 67 51 180 81 95 87 7345 1790.4400000000 119 7345 98 83 1789.7300000000 1792.0100000000 2.2800000000 280 2178 2.0000000000 15 23 1791.2200000000 7613.9308790583 83 100 1022.8433734939 False False 108 220 325 92 277 616 110 193 539 18106 161 192 78 185 227 166 152 151 93 160 261 164 168 134 209 11640 374 236 69 286 11106 123 221 288 197 180 383 265 180 102 257 316 152 141 161 331 87 428 125 57 165 263 177 123 249 171 80 397 227 83 367 150 262 619 225 166 133 125 72 187 10534 113 105 17599 231 89 177 128 84 81 189 357 176 7346 1793.3600000000 119 7346 5 5 1793.1600000000 1793.3900000000 0.2300000000 280 2195 0.4500000000 6 20 1793.3000000000 162.8505307186 5 67 270.2000000000 False False 265 212 354 232 288 7347 1800.1100000000 119 7347 5 5 1799.7000000000 1800.2200000000 0.5200000000 283 2154 0.6521739130 15 23 1800.2200000000 190.1736277424 5 67 213.8000000000 False False 235 109 403 175 147 7348 1804.6200000000 119 7348 88 88 1803.0100000000 1805.8600000000 2.8500000000 284 2051 0.8278688524 45 122 1804.6200000000 1932.2927995064 88 100 6217.4090909090 False False 11697 11894 4879 12862 2241 9629 1161 3987 7712 1819 2137 9950 1238 6367 1805 7497 14219 11475 1866 14688 12542 6160 5458 2446 4149 1344 1755 10213 1661 5081 1281 10162 5201 5834 14136 5477 8650 3496 9843 4485 12759 2407 3856 5015 3312 1573 5795 3860 2083 10297 3351 1446 1903 13320 3466 6060 11573 12807 10358 5674 2821 4692 11360 1053 2326 15647 2018 9344 12096 8934 7222 5085 3487 10743 988 12599 2065 2345 14002 615 11781 1632 9651 1833 3813 1163 1751 6654 7349 1813.6200000000 119 7349 88 88 1812.3100000000 1814.3500000000 2.0400000000 287 1923 18.6666666666 1 3 1813.6100000000 2024.4488428099 88 100 15372.5340909091 False False 12587 8520 8407 25501 28239 15088 25756 16636 16575 236 17327 26283 18870 13439 26702 1324 20295 24855 16545 20981 24815 10434 18638 16912 16679 302 16689 18649 24883 6143 155 11048 18932 847 26138 26013 7487 18835 8305 16400 10868 19087 6083 20521 16688 16731 12069 19222 27150 28361 16547 16386 16331 11096 25111 924 28908 24702 22739 1087 3789 4984 10966 30049 24612 19944 28457 10240 8579 13061 8387 9517 496 10646 128 12967 29210 230 14057 25286 20807 18053 12992 18823 7002 16192 19318 910 7350 1815.7600000000 119 7350 13 13 1815.1400000000 1816.2500000000 1.1100000000 287 1906 2.5000000000 3 6 1814.7000000000 533.9330065355 13 83 23064.4615384615 False False 19851 26301 22979 21785 24085 18929 21948 24491 25946 20807 26752 19964 26000 7351 1817.6400000000 119 7351 13 13 1817.2200000000 1818.9800000000 1.7600000000 287 1922 7.0000000000 1 2 1817.8300000000 146.2049091272 13 67 11871.1538461538 False False 10262 11775 9684 15161 15330 18203 12079 16190 14723 16238 77 66 14537 7352 1825.8100000000 119 7352 33 24 1824.5800000000 1827.1700000000 2.5900000000 291 9247 1.0000000000 1 1 1825.8100000000 93.6250000000 24 67 93.6250000000 False False 111 108 85 69 133 66 55 56 103 90 228 105 202 53 75 100 63 75 79 81 61 80 105 64 7353 1835.0600000000 119 7353 19 17 1833.6800000000 1835.7400000000 2.0600000000 294 1831 9.8333333333 2 6 1835.6000000000 275.6844537385 17 100 474.7058823529 False False 60 71 2681 71 82 1262 64 1020 59 85 58 55 85 71 70 408 1868 7354 1840.1000000000 119 7354 90 86 1839.3000000000 1841.1900000000 1.8900000000 296 2590 0.6976744186 32 43 1840.8200000000 783.8024950230 86 100 410.0813953488 False False 161 249 285 318 177 321 525 444 341 4275 149 468 434 243 104 182 300 337 417 345 344 171 281 285 498 1416 532 337 328 169 1309 142 446 209 475 770 145 158 243 1194 168 518 91 275 288 180 64 444 246 214 712 503 286 288 161 204 317 427 870 193 68 89 163 323 353 472 91 228 96 228 81 77 170 501 282 255 2704 354 176 473 607 192 78 819 250 161 7355 1846.1000000000 119 7355 5 5 1845.5500000000 1846.2600000000 0.7100000000 299 9246 1.0000000000 1 1 1846.1000000000 64.4000000000 5 33 64.4000000000 False False 67 67 68 63 57 7356 1851.0700000000 119 7356 89 88 1850.3800000000 1851.8600000000 1.4800000000 301 2495 0.4640000000 23 125 1851.0500000000 16381.5038494339 88 100 2611.3636363636 False False 3645 770 390 288 424 1317 338 1344 586 3586 526 114 4154 661 615 434 120 118 11597 6897 172 576 1675 886 5513 3061 3766 145 129 811 1686 291 18778 325 190 16618 2697 885 432 19629 451 13029 265 15422 1162 576 465 1377 331 82 3332 13265 7447 610 755 535 140 218 591 421 368 249 577 347 518 10200 262 901 477 656 492 361 198 924 2538 4366 304 3811 950 128 115 8949 3184 289 337 10740 575 321 7357 1856.4600000000 119 7357 49 48 1855.9900000000 1856.9300000000 0.9400000000 303 2485 0.5000000000 2 4 1856.4800000000 143.1312541257 48 100 115.1458333333 False False 59 120 63 103 72 215 225 69 75 60 67 200 115 91 128 141 176 89 183 98 78 90 66 70 77 68 234 199 108 171 243 108 129 76 146 114 179 68 58 64 80 55 107 124 110 103 175 78 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 7358 1860.3900000000 119 7358 87 84 1859.6100000000 1861.1400000000 1.5300000000 304 2385 0.4844720496 15 161 1860.5200000000 9972.8772203487 84 100 2282.1785714285 False False 3006 518 191 239 319 928 213 917 274 3239 413 100 3410 431 457 254 10822 5385 76 376 1482 683 4925 2470 3083 65 102 619 1584 132 16590 234 14070 2248 752 281 16260 230 11360 173 13880 990 481 328 955 222 2590 11036 7172 401 621 423 94 85 329 300 199 120 376 234 387 8664 204 557 245 403 322 222 126 600 1991 3513 220 3578 520 72 60 7596 2585 284 197 8990 406 214 7359 1866.5000000000 119 7359 28 27 1865.7600000000 1867.4900000000 1.7300000000 305 2322 15.0000000000 1 6 1866.4800000000 643.0345899284 27 100 1889.3703703703 False False 269 58 62 11604 60 56 55 9884 63 99 5910 74 68 92 114 58 68 125 51 204 8000 161 13509 150 53 72 94 7360 1871.2300000000 119 7360 23 21 1870.4500000000 1872.2600000000 1.8100000000 307 2289 37.0000000000 1 1 1871.2300000000 491.0476190476 21 100 491.0476190476 False False 57 2233 67 79 86 1534 1110 70 71 72 64 93 65 150 66 68 95 1778 2367 82 105 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 7361 1876.7000000000 119 7361 92 87 1874.5900000000 1877.6000000000 3.0100000000 308 3174 0.7454545454 24 55 1876.8000000000 10740.3068907052 87 100 1851.7816091954 False False 1596 477 387 228 409 870 713 1098 505 6003 392 76 2605 270 373 264 73 109 6415 4095 89 275 711 853 3134 4019 2409 117 389 445 2672 364 12615 482 117 11142 1351 400 223 13158 168 9438 83 7709 745 427 196 1216 275 1983 7690 2873 195 598 596 118 81 548 456 269 76 212 727 406 7643 96 643 282 321 385 69 161 949 3967 3050 661 6545 535 306 87 6012 1985 444 175 6711 494 576 7362 1881.8200000000 119 7362 86 83 1881.0900000000 1884.3400000000 3.2500000000 311 3113 12.0000000000 1 3 1881.8200000000 198.5934370178 83 100 866.9759036144 False False 2703 168 161 115 75 243 718 369 743 605 180 2423 298 160 238 154 164 5394 4199 181 239 881 659 1613 539 833 99 103 307 245 339 59 376 256 2073 589 174 936 173 198 110 585 1024 688 187 493 101 82 916 4938 5382 241 407 174 165 211 137 144 180 151 188 402 4959 157 240 224 422 206 212 89 430 546 3353 680 546 241 3821 2216 533 151 5584 293 168 7363 1888.0400000000 119 7363 8 7 1886.4900000000 1888.8000000000 2.3100000000 311 3142 2.0000000000 1 1 1888.0400000000 117.7142857142 7 80 117.7142857142 False False 62 175 55 147 117 51 217 7364 1893.6400000000 119 7364 53 52 1893.1700000000 1894.2800000000 1.1100000000 313 3308 8.0000000000 1 1 1893.6400000000 220.2115384615 52 100 220.2115384615 False False 771 232 57 264 115 103 330 310 264 60 76 203 325 153 88 416 72 183 386 204 53 275 106 196 1526 90 81 90 68 367 1299 70 129 132 60 157 52 56 150 299 125 113 79 88 136 59 170 215 155 219 68 156 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 7365 1897.2200000000 119 7365 47 46 1896.2400000000 1897.7200000000 1.4800000000 314 3345 0.5263157894 13 38 1897.2500000000 1385.8594149847 46 100 466.4130434782 False False 176 58 87 80 144 65 839 410 939 637 65 124 427 545 366 60 432 72 1824 116 1560 138 1853 1370 952 66 165 315 1136 308 73 73 82 53 133 1163 95 148 613 513 95 853 88 871 300 973 7366 1905.8100000000 119 7366 88 76 1904.4500000000 1907.9900000000 3.5400000000 315 9245 1.0000000000 1 1 1905.8100000000 155.2500000000 76 100 155.2500000000 False False 183 89 86 64 82 409 185 121 137 206 55 116 118 136 180 210 208 127 152 177 180 143 122 202 198 160 98 55 133 90 165 293 210 109 214 128 322 210 152 276 64 116 109 69 186 214 448 174 236 93 80 120 173 91 54 83 222 164 184 159 113 87 100 74 69 274 75 110 214 94 222 221 91 288 164 63 7367 1914.4600000000 119 7367 32 24 1913.7500000000 1915.1900000000 1.4400000000 316 2692 0.2307692307 9 13 1914.5000000000 138.4778625353 24 83 83.6666666666 False False 89 109 62 101 76 78 88 115 86 87 77 115 81 70 87 100 86 60 73 55 103 56 84 70 7368 1917.4500000000 119 7368 13 12 1916.2200000000 1917.7200000000 1.5000000000 316 2678 0.5294117647 14 17 1918.0500000000 320.5196558724 12 100 355.0833333333 False False 148 700 356 134 502 368 267 163 331 131 413 748 7369 1920.9200000000 119 7369 63 55 1920.2200000000 1921.7000000000 1.4800000000 316 2748 6.0000000000 1 1 1920.9200000000 188.6727272727 55 100 188.6727272727 False False 424 249 206 92 92 160 90 158 189 292 170 135 91 235 129 63 82 167 298 80 215 228 182 322 109 194 1062 95 73 79 91 100 103 359 1222 89 129 111 94 148 141 108 212 179 92 68 76 62 63 177 262 89 76 245 120 7370 1927.7400000000 119 7370 24 24 1927.0400000000 1928.8200000000 1.7800000000 322 2788 5.0000000000 1 1 1927.7400000000 174.2916666666 24 100 174.2916666666 False False 350 65 125 67 156 94 93 113 77 169 93 184 119 131 115 744 50 182 791 89 66 138 72 100 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 7371 1932.7500000000 119 7371 74 74 1932.2200000000 1933.4800000000 1.2600000000 323 2972 0.4285714285 13 14 1932.7400000000 118.2227316688 74 100 288.0270270270 False False 456 222 272 235 891 288 343 364 95 282 270 401 307 276 135 248 397 250 96 208 241 355 379 177 146 236 320 87 590 448 252 355 276 640 334 303 59 482 94 102 345 344 438 441 577 278 523 159 87 217 311 228 104 437 167 320 399 322 290 166 271 89 96 205 163 219 67 381 460 248 51 513 350 136 7372 1937.2500000000 119 7372 17 17 1936.6400000000 1937.9000000000 1.2600000000 326 2853 0.3333333333 2 12 1937.2400000000 535.2987531306 17 100 630.1764705882 False False 677 1074 783 1098 265 252 208 1841 712 640 280 447 1014 222 127 548 525 7373 1940.1600000000 119 7373 88 88 1939.6400000000 1940.7500000000 1.1100000000 326 2842 1.1111111111 1 9 1940.1900000000 645.9121302268 88 100 3109.9090909090 False False 1101 905 936 4121 2646 2211 3296 5156 1490 817 4826 3730 2986 1487 3431 361 906 5697 6597 2128 1066 1531 4910 4773 8153 847 9884 966 1517 903 186 860 10763 225 1461 8574 620 4359 799 15804 612 7304 795 9416 8118 5210 1884 6418 3411 3090 10598 5946 6127 590 4496 254 2779 920 7777 411 364 382 919 1850 4065 1726 2683 1031 873 2667 593 775 118 2454 220 1371 3132 805 2473 1103 1052 5024 1317 3847 1076 7863 4496 208 7374 1945.9700000000 119 7374 79 71 1944.0500000000 1946.9900000000 2.9400000000 327 3004 0.2692307692 3 26 1946.5800000000 1248.8374134552 71 100 316.8732394366 False False 120 192 682 148 253 311 1236 755 1307 169 144 97 210 698 159 99 448 132 479 103 87 986 58 250 64 216 785 134 63 152 115 140 123 75 911 555 163 60 189 998 92 103 208 122 635 375 287 69 340 151 176 195 261 383 118 102 139 211 204 1004 91 1807 114 142 276 63 517 98 86 123 140 7375 1950.1900000000 119 7375 46 40 1949.3800000000 1950.8100000000 1.4300000000 328 2998 2.0000000000 1 1 1950.1900000000 145.3750000000 40 83 145.3750000000 False False 212 453 98 121 108 69 105 226 150 83 109 123 98 304 142 254 89 172 111 82 219 119 150 162 375 123 197 70 75 104 189 98 82 72 85 200 112 126 71 77 7376 1954.3000000000 119 7376 5 5 1953.9500000000 1954.5500000000 0.6000000000 330 3696 16.0000000000 1 1 1954.3000000000 191.2000000000 5 83 191.2000000000 False False 89 328 145 271 123 7377 1959.8300000000 119 7377 89 82 1959.1200000000 1960.3800000000 1.2600000000 332 5923 1.0000000000 1 2 1959.8800000000 103.8191524109 82 100 199.5975609756 False False 135 63 136 320 118 361 97 117 189 525 650 131 84 137 185 104 258 134 687 103 209 88 251 155 205 236 110 116 67 231 152 187 126 275 66 137 337 118 168 90 141 1028 628 223 116 137 226 131 108 571 190 100 74 187 182 122 76 164 175 94 164 139 111 235 183 81 259 196 207 153 72 72 284 166 101 197 99 670 87 124 152 84 7378 1964.5200000000 119 7378 16 16 1963.6900000000 1965.0900000000 1.4000000000 334 3701 0.1111111111 20 27 1964.4600000000 123.7662330332 16 100 72.4375000000 False False 81 77 57 69 106 77 66 59 68 72 78 97 60 66 62 64 7379 1978.5400000000 119 7379 78 73 1978.0000000000 1979.3500000000 1.3500000000 336 3722 4.0000000000 1 1 1978.5400000000 152.1643835616 73 100 152.1643835616 False False 81 154 101 205 66 148 96 144 155 165 263 129 86 73 144 225 179 176 278 232 169 297 149 184 123 86 304 188 248 71 106 117 509 129 253 60 241 217 97 69 153 103 184 187 169 175 136 124 62 149 250 240 58 73 73 84 118 200 91 120 95 74 62 133 124 70 181 179 181 94 70 258 121 7380 1984.1200000000 119 7380 5 5 1983.9200000000 1984.2500000000 0.3300000000 338 3740 0.9551282051 39 156 1984.1200000000 2076.6226618916 5 100 2954.2000000000 False False 4007 2769 1783 1884 4328 7381 1987.4500000000 119 7381 44 43 1986.7900000000 1987.8700000000 1.0800000000 338 3806 4.0000000000 2 2 1987.4500000000 100.0000000000 43 100 186.5581395348 False False 127 98 163 228 210 139 146 135 142 368 71 199 197 226 275 95 174 135 230 250 144 213 352 197 169 132 132 263 279 404 142 117 159 111 125 62 198 73 172 210 225 341 194 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 7382 1997.3800000000 119 7382 87 87 1996.9500000000 1998.4800000000 1.5300000000 341 3840 0.9240506329 40 79 1997.3400000000 291.5501724315 87 100 659.4137931034 False False 192 361 765 1429 804 751 371 936 1074 642 786 2667 770 366 553 77 605 1985 736 505 1207 453 933 1045 808 387 929 916 253 342 370 749 737 146 621 621 143 364 379 1444 285 594 220 385 1129 585 305 911 707 1276 1231 648 588 333 518 102 1137 1206 1855 78 285 193 239 776 833 640 259 839 363 399 490 291 693 512 525 392 631 1200 362 711 627 252 260 333 1129 749 71 7383 2003.1800000000 119 7383 34 33 2002.8300000000 2003.6900000000 0.8600000000 344 6091 1.0000000000 1 2 2003.1000000000 357.7373963645 33 100 194.3030303030 False False 62 370 68 79 65 593 109 102 249 429 152 118 233 138 195 312 116 102 58 442 105 123 186 354 280 343 132 50 108 236 283 93 127 7384 2008.2400000000 119 7384 20 18 2006.8900000000 2008.9800000000 2.0900000000 345 9243 1.0000000000 1 1 2008.2400000000 70.8888888888 18 80 70.8888888888 False False 71 72 60 93 64 58 142 54 62 59 73 75 68 64 59 78 58 66 7385 2013.6500000000 119 7385 6 6 2012.3700000000 2014.2100000000 1.8400000000 347 9242 1.0000000000 2 2 2013.5200000000 100.0000000000 6 80 101.3333333333 False False 74 163 70 60 58 183 7386 2033.9100000000 119 7386 7 5 2033.1700000000 2034.0800000000 0.9100000000 354 9244 1.0000000000 1 1 2033.9100000000 174.0000000000 5 100 174.0000000000 False False 231 59 101 269 210 7387 2045.9100000000 119 7387 95 94 2045.1900000000 2047.4000000000 2.2100000000 359 3419 0.8500000000 16 20 2046.0000000000 130.2867253375 94 100 370.3297872340 False False 463 382 157 269 238 708 407 496 474 957 328 559 167 503 420 423 494 328 523 613 243 377 550 293 399 345 535 310 323 235 520 266 185 371 157 487 332 318 399 193 646 648 210 404 429 626 175 207 368 345 197 134 215 529 275 629 417 195 373 122 373 266 340 384 300 385 379 92 177 414 501 474 253 375 204 230 454 407 136 362 492 291 375 785 577 358 365 330 231 352 163 587 233 275 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7388 2079.0800000000 119 7388 88 88 2078.5100000000 2080.5600000000 2.0500000000 374 3443 0.7272727272 19 99 2079.0900000000 1362.0458255322 88 100 7725.5795454545 False False 3483 2822 16128 4169 23353 33043 4529 6831 31494 14934 4976 6200 3497 3067 28116 1393 3888 6312 7315 5097 4531 2087 6835 4708 6649 13522 7442 2869 1525 11589 13814 4460 7906 600 4196 7493 2329 5390 2168 11898 3249 5369 1284 7009 9814 4337 2639 5216 32950 3496 8079 5950 7738 3359 4232 916 3546 3998 5058 1135 15247 2617 2975 1824 32146 5099 30372 24190 2501 4195 3670 1775 464 4326 4819 3455 6029 16988 6831 1530 3195 5578 2312 3884 1194 8258 31597 748 7389 2091.6100000000 119 7389 84 79 2090.8300000000 2093.5600000000 2.7300000000 378 3597 7.0000000000 1 1 2091.6100000000 203.7594936708 79 100 203.7594936708 False False 151 164 110 178 131 150 164 220 185 477 141 223 263 135 130 150 203 363 287 175 105 137 186 359 244 502 142 89 54 222 95 413 218 356 119 111 163 624 151 367 331 281 148 67 211 142 140 495 353 286 163 131 132 185 269 61 58 161 162 191 309 153 178 117 58 67 116 92 213 160 542 134 89 106 285 122 85 510 137 7390 2098.3600000000 119 7390 6 6 2098.2400000000 2099.1800000000 0.9400000000 380 3645 0.6307692307 5 65 2098.4600000000 515.7140645733 6 100 513.6666666666 False False 628 51 528 443 451 981 7391 2134.9900000000 119 7391 5 5 2134.7200000000 2135.1100000000 0.3900000000 394 4419 0.7894736842 14 38 2136.2100000000 2936.4894093156 5 100 330.0000000000 False False 371 258 233 292 496 7392 2136.3400000000 119 7392 69 69 2135.8800000000 2136.8700000000 0.9900000000 394 4418 0.7804878048 15 41 2136.3300000000 1419.9282971524 69 100 421.8115942028 False False 225 518 72 712 61 136 377 202 358 893 320 178 106 599 803 617 316 644 98 343 338 940 593 478 63 160 894 725 773 150 234 528 1427 658 709 71 916 608 399 157 343 615 572 550 665 582 264 603 655 733 59 65 566 144 316 101 117 554 143 133 219 279 134 524 429 160 331 673 177 7393 2142.3000000000 119 7393 72 72 2141.5300000000 2144.3400000000 2.8100000000 395 4300 0.9328859060 13 149 2142.3100000000 16005.5637764552 72 100 14347.9861111111 False False 3240 20124 3663 33379 2823 7293 15878 10976 5695 41415 5576 2822 5750 26366 36997 10728 4845 28009 1602 9192 10909 43400 10113 19302 3221 5086 41607 34165 32816 2162 5098 20770 47992 26796 34897 1032 39283 11415 6185 1745 15244 4526 26400 10052 9630 12294 27109 11159 26521 27699 33529 3253 2282 25598 6796 4974 4968 7780 22184 3394 763 1736 7334 4147 1428 21660 7194 2198 5073 926 12037 8800 7394 2159.1600000000 119 7394 37 31 2157.6300000000 2159.7900000000 2.1600000000 400 4271 0.1739130434 19 46 2159.0800000000 346.2481374302 31 100 139.2903225806 False False 127 69 60 110 152 68 87 381 200 57 78 96 60 68 90 67 113 116 88 102 269 380 70 101 184 58 183 236 189 69 390 7395 2166.2600000000 119 7395 6 6 2165.5200000000 2166.5300000000 1.0100000000 401 9241 1.0000000000 1 1 2166.2600000000 66.3333333333 6 50 66.3333333333 False False 64 58 96 61 59 60 7396 2171.4300000000 119 7396 10 10 2170.7600000000 2172.3700000000 1.6100000000 401 4249 0.2000000000 13 35 2171.4900000000 187.2001979651 10 100 120.5000000000 False False 77 53 100 61 87 193 201 171 175 87 7397 2181.2700000000 119 7397 47 43 2180.5500000000 2181.8900000000 1.3400000000 402 4513 2.0000000000 1 1 2181.2700000000 121.6744186046 43 100 121.6744186046 False False 142 72 63 63 124 118 99 97 62 78 202 119 112 198 186 142 99 94 81 72 71 259 88 122 143 233 146 72 90 209 163 226 120 56 82 62 130 105 75 83 155 125 194 7398 2196.0200000000 119 7398 7 7 2195.7500000000 2196.3400000000 0.5900000000 410 9240 1.0000000000 1 1 2196.0200000000 73.2857142857 7 67 73.2857142857 False False 102 72 69 51 103 56 60 7399 2200.2900000000 119 7399 33 31 2199.8800000000 2201.5800000000 1.7000000000 411 8955 0.2857142857 4 7 2200.2900000000 195.7066013816 31 100 92.2580645161 False False 78 87 56 68 77 104 95 65 67 171 123 63 63 57 94 53 106 71 72 145 86 156 201 55 124 52 92 57 61 85 176 7400 2224.8400000000 119 7400 47 37 2223.6500000000 2226.0300000000 2.3800000000 420 4485 0.2777777777 5 18 2224.8900000000 174.2035241598 37 100 114.1351351351 False False 138 105 81 101 87 102 196 90 86 147 161 112 94 96 66 214 86 90 125 165 125 60 150 170 192 68 98 75 95 91 104 73 95 62 148 68 207 7401 2231.8100000000 119 7401 14 14 2231.1500000000 2232.5000000000 1.3500000000 423 4475 0.4545454545 6 11 2231.8300000000 148.2811068414 14 83 93.2857142857 False False 51 76 115 90 88 104 73 93 102 165 61 109 63 116 7402 2244.5000000000 119 7402 92 91 2241.2900000000 2245.6000000000 4.3100000000 427 3975 0.3750000000 7 16 2244.5400000000 382.0837444221 91 100 1072.4615384615 False False 717 1059 900 3143 699 976 519 1458 1835 1119 906 2520 941 799 1197 625 1814 2767 1188 1024 2242 571 1443 909 1634 544 577 967 1559 218 836 273 627 1429 177 2281 1283 657 862 822 1980 983 1352 636 1504 1039 835 271 609 1421 732 2580 1280 1076 1018 1199 762 601 2651 2250 3533 570 614 628 927 255 1158 1085 892 197 1249 934 963 713 631 154 713 693 1070 344 984 1007 493 1686 986 534 800 240 1161 1105 379 7403 2265.8100000000 119 7403 16 11 2264.2600000000 2267.4000000000 3.1400000000 432 3929 0.4444444444 3 9 2265.8100000000 134.2665792087 11 67 114.0000000000 False False 107 76 89 54 106 85 81 91 431 67 67 7404 2273.1700000000 119 7404 23 22 2272.5200000000 2274.3900000000 1.8700000000 435 5507 0.1904761904 10 21 2273.1400000000 205.2526513597 22 100 99.2272727272 False False 69 107 64 67 73 58 66 84 189 82 81 102 66 195 157 170 63 89 68 61 118 154 7405 2289.1100000000 119 7405 127 66 2284.6200000000 2293.2100000000 8.5900000000 438 4067 0.9178082191 11 146 2286.2100000000 6103.6609370749 66 100 26487.0454545455 False False 28958 17472 25689 25206 248 40328 36901 46693 21729 18939 32329 53441 42206 21660 11373 31280 24546 53163 142 56599 14621 107 5144 47951 27554 35431 18270 20369 18753 58211 24954 38922 7021 44610 55718 46453 12218 17888 22662 55901 54009 58485 24912 9165 21771 21474 29068 106 4158 22382 40368 20335 12426 6739 12475 10988 115 35856 176 13167 17247 54462 17868 36973 5875 55885 7406 2301.7400000000 119 7406 54 48 2300.4500000000 2302.5700000000 2.1200000000 440 4685 32.0000000000 1 1 2301.7400000000 382.4583333333 48 100 382.4583333333 False False 559 76 127 90 159 138 950 72 136 1882 891 86 106 80 243 64 255 228 166 368 75 84 380 97 156 190 328 215 70 79 93 266 1538 2090 73 74 68 111 57 812 57 54 81 729 1345 357 182 2021 7407 2304.2400000000 119 7407 5 5 2303.9900000000 2304.5400000000 0.5500000000 441 4711 7.0000000000 1 1 2304.2400000000 297.0000000000 5 100 297.0000000000 False False 380 282 219 198 406 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 34608af7-9e64-4a2e-a1fc-0a2b67a95d2c Siloxane A233004 101 True False False 1 7408 2323.5900000000 119 7408 14 13 2323.3800000000 2323.9600000000 0.5800000000 450 6655 0.2258064516 25 31 2323.4300000000 130.6455019228 13 33 81.3846153846 False False 59 58 139 84 79 73 60 130 58 59 81 101 77 7409 2341.9600000000 119 7409 5 5 2341.4700000000 2342.2400000000 0.7700000000 457 4621 0.8333333333 38 48 2341.8200000000 216.1360418196 5 100 288.2000000000 False False 354 293 167 213 414 7410 2352.4800000000 119 7410 61 52 2350.9400000000 2354.3000000000 3.3600000000 462 5608 1.0000000000 3 3 2353.5600000000 132.3387858035 52 100 120.1923076923 False False 62 71 83 90 203 118 169 95 97 119 211 159 93 61 71 126 192 135 74 108 168 63 79 101 73 68 253 94 118 127 164 101 65 72 197 198 211 75 88 70 81 81 138 69 64 146 84 249 56 182 117 261 7411 2359.5400000000 119 7411 84 81 2359.1200000000 2360.1300000000 1.0100000000 463 4760 0.8135593220 43 59 2359.5600000000 137.6113754386 81 100 223.0370370370 False False 326 105 103 327 99 278 168 309 231 146 315 409 128 189 274 356 344 412 329 284 71 484 225 252 202 219 123 166 129 217 106 359 130 183 265 99 413 136 182 247 349 149 94 223 143 146 288 376 656 199 189 160 236 252 276 186 121 130 151 199 129 318 118 175 147 221 128 111 114 263 209 159 263 168 144 345 133 116 551 170 221 7412 2369.2300000000 119 7412 5 5 2369.0600000000 2369.7200000000 0.6600000000 466 4738 0.7195121951 54 82 2369.3500000000 216.8994997991 5 100 350.8000000000 False False 497 311 209 112 625 7413 2408.9800000000 119 7413 5 5 2408.4200000000 2409.3600000000 0.9400000000 481 4576 4.5000000000 1 2 2409.0600000000 510.7379540749 5 100 768.6000000000 False False 831 867 526 357 1262 7414 2411.4800000000 119 7414 30 28 2410.6500000000 2412.0000000000 1.3500000000 481 9238 1.0000000000 1 1 2411.4800000000 79.2500000000 28 100 79.2500000000 False False 53 76 72 102 65 70 54 151 65 62 99 65 54 62 77 145 86 57 66 84 104 61 113 62 67 67 66 114 7415 2414.6800000000 119 7415 6 5 2413.9500000000 2415.0900000000 1.1400000000 481 4575 16.0000000000 1 1 2414.6800000000 200.4000000000 5 100 200.4000000000 False False 321 124 135 111 311 7416 2458.2300000000 119 7416 25 22 2457.1900000000 2459.2400000000 2.0500000000 492 5571 2.1666666666 6 6 2458.4300000000 186.6993065258 22 100 298.1818181818 False False 1342 108 95 51 90 154 1034 95 674 59 72 89 71 76 102 69 175 457 1497 119 69 62 7417 2497.1100000000 119 7417 6 5 2496.2200000000 2497.5900000000 1.3700000000 506 9239 1.0000000000 1 1 2497.1100000000 72.8000000000 5 50 72.8000000000 False False 107 68 68 61 60 7418 2515.1200000000 119 7418 11 9 2513.5200000000 2515.6300000000 2.1100000000 510 4611 4.0000000000 1 1 2515.1200000000 97.5555555555 9 50 97.5555555555 False False 158 126 88 55 101 58 91 115 86 7419 2571.8400000000 119 7419 44 41 2570.0400000000 2572.6000000000 2.5600000000 524 4975 1.6666666666 1 3 2571.9000000000 109.3149177559 41 100 107.4878048780 False False 84 130 88 249 95 150 200 103 71 89 196 146 67 217 107 68 87 61 55 73 114 58 98 104 125 83 59 77 107 94 117 71 153 54 99 99 97 169 60 170 63 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 d931cfd2-c0a8-459b-9be2-760745234cb6 Siloxane A259009 101 True False False 1 7420 2586.6900000000 119 7420 24 20 2585.8100000000 2587.9700000000 2.1600000000 527 6586 0.3611111111 30 36 2586.7800000000 172.7565300926 20 50 94.4500000000 False False 65 126 124 60 133 157 109 131 94 93 97 60 65 61 85 105 74 98 96 56 7421 2604.8800000000 119 7421 84 72 2603.0900000000 2606.5800000000 3.4900000000 530 6160 0.4444444444 2 9 2604.8800000000 192.8826369655 72 100 139.5277777777 False False 194 133 266 174 143 142 297 266 168 144 122 151 80 132 230 114 113 235 77 110 161 115 104 78 240 66 190 85 70 125 263 265 140 130 293 64 109 111 61 68 210 73 268 110 128 136 74 69 131 126 101 64 138 143 131 55 86 131 81 75 119 79 94 212 275 173 124 94 88 258 87 84 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 7422 2621.5300000000 119 7422 100 88 2619.1600000000 2625.0200000000 5.8600000000 531 5012 0.6558441558 41 154 2621.2200000000 3685.6599773593 88 100 9918.4772727272 False False 9460 7920 5059 11743 9336 13798 14825 13635 11670 1692 14666 10892 12925 10052 13535 5528 6396 13118 16176 13323 10235 5274 15522 14841 15727 1137 14971 5686 9942 7790 854 4323 16307 2557 10125 16117 5837 13157 5444 12556 9910 15520 3208 15084 12694 15662 6009 13404 11665 12070 13724 16500 16314 8679 11467 3521 14920 8859 11476 4241 4110 4620 7158 13235 15923 13771 13941 10207 5663 7554 5904 4443 1517 7200 1108 10776 16412 2342 11574 10301 8003 14373 5346 13360 2787 14924 13936 3260 7423 2668.2600000000 119 7423 10 10 2667.7400000000 2669.3000000000 1.5600000000 546 4936 0.4166666666 52 60 2668.1800000000 186.0030519948 10 100 129.7000000000 False False 65 141 103 63 114 70 123 153 243 222 7424 2700.6000000000 119 7424 10 10 2699.1600000000 2701.3000000000 2.1400000000 556 4882 0.2500000000 8 12 2700.9600000000 134.0836787467 10 50 111.9000000000 False False 63 225 66 90 85 57 52 56 86 339 7425 2705.8600000000 119 7425 24 23 2704.4500000000 2707.0200000000 2.5700000000 557 6983 0.1562500000 17 32 2706.0200000000 183.1681450327 23 60 100.7826086956 False False 105 86 54 120 171 82 54 151 124 86 128 135 85 93 124 101 94 76 111 106 88 84 60 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 7426 2716.5000000000 119 7426 5 5 2716.1600000000 2716.8200000000 0.6600000000 561 4902 0.8550724637 42 138 2716.5000000000 809.2447886665 5 100 809.8000000000 False False 795 512 658 393 1691 7427 2721.8900000000 119 7427 30 27 2721.1200000000 2722.8100000000 1.6900000000 562 4858 21.0000000000 1 2 2721.8400000000 103.1366033950 27 100 281.4814814814 False False 76 70 89 1209 66 100 54 102 123 763 107 52 647 137 141 226 92 157 142 76 77 108 56 62 54 747 2067 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 7428 2733.5600000000 119 7428 10 9 2732.8000000000 2734.1700000000 1.3700000000 565 4805 0.3170731707 30 41 2733.5600000000 144.9118442447 9 100 108.7777777777 False False 87 50 179 69 143 173 70 73 135 7429 2742.5400000000 119 7429 6 5 2741.6800000000 2742.8200000000 1.1400000000 567 4869 4.1250000000 5 8 2742.4400000000 157.5440173478 5 100 230.2000000000 False False 218 154 156 116 507 7430 2789.9700000000 119 7430 95 85 2787.3800000000 2793.3100000000 5.9300000000 576 5251 0.2857142857 1 7 2788.7000000000 567.9403709324 85 100 216.2941176470 False False 355 157 60 97 485 329 233 278 632 477 127 258 305 280 203 130 228 424 149 266 419 148 127 265 135 202 422 110 107 115 300 113 200 82 561 489 106 261 158 575 113 68 162 112 87 56 104 397 97 485 201 73 287 69 186 130 84 157 229 139 107 185 303 228 98 177 89 88 219 145 127 171 148 131 546 513 285 220 86 59 68 86 484 124 94 7431 2800.8800000000 119 7431 12 10 2799.2800000000 2802.4600000000 3.1800000000 578 9223 1.0000000000 1 1 2800.8800000000 69.9000000000 10 50 69.9000000000 False False 53 74 61 76 99 62 71 80 64 59 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 7432 2807.0300000000 119 7432 5 5 2806.6400000000 2807.5500000000 0.9100000000 579 5267 0.7272727272 32 55 2807.0300000000 232.5093507408 5 100 417.2000000000 False False 560 260 251 299 716 7433 2820.2400000000 119 7433 33 27 2817.7500000000 2821.8500000000 4.1000000000 581 6639 5.0000000000 1 1 2820.2400000000 99.0740740740 27 67 99.0740740740 False False 77 69 73 64 159 140 87 150 173 75 109 70 180 86 76 117 86 74 83 87 79 127 110 125 59 73 67 7434 2833.1900000000 119 7434 5 5 2832.5500000000 2833.3200000000 0.7700000000 585 5158 0.8395061728 58 162 2833.0900000000 1007.7171402145 5 100 1551.8000000000 False False 1641 841 1102 769 3406 7435 2851.9700000000 119 7435 5 5 2851.6300000000 2852.6000000000 0.9700000000 589 6150 1.5000000000 2 2 2852.1200000000 100.0000000000 5 50 71.0000000000 False False 58 110 69 67 51 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 7436 2866.2900000000 119 7436 5 5 2866.1800000000 2866.3600000000 0.1800000000 593 5203 0.7200000000 46 75 2866.2700000000 265.6339204670 5 100 319.2000000000 False False 318 182 204 178 714 7437 2913.6300000000 119 7437 7 6 2912.8000000000 2913.7700000000 0.9700000000 602 9222 1.0000000000 1 1 2913.6300000000 65.3333333333 6 50 65.3333333333 False False 81 64 76 52 64 55 7438 2944.9900000000 119 7438 13 12 2943.1800000000 2946.3400000000 3.1600000000 606 6902 3.0000000000 1 1 2944.9900000000 90.0000000000 12 50 90.0000000000 False False 134 71 104 71 59 151 97 106 93 60 81 53 7439 2993.3500000000 119 7439 18 16 2991.4800000000 2994.1100000000 2.6300000000 618 8549 1.0000000000 1 2 2993.7700000000 107.2378372044 16 80 116.3750000000 False False 71 89 71 127 157 94 180 142 114 166 134 108 82 97 162 68 7440 2996.0600000000 119 7440 18 16 2994.9000000000 2996.8900000000 1.9900000000 619 9233 1.0000000000 1 1 2996.0600000000 77.0000000000 16 50 77.0000000000 False False 74 79 70 73 88 70 82 84 67 119 72 64 76 62 78 74 7441 3085.5800000000 119 7441 25 21 3084.3100000000 3087.6500000000 3.3400000000 638 5227 0.2105263157 15 19 3085.3200000000 121.3467334527 21 83 74.8571428571 False False 64 106 58 77 81 67 85 90 82 63 85 69 85 62 75 63 111 57 68 64 60 7442 3345.9000000000 119 7442 33 25 3344.2500000000 3347.4100000000 3.1600000000 697 5137 0.6800000000 9 25 3345.6700000000 346.3000163900 25 100 172.6000000000 False False 84 104 72 441 163 114 98 211 84 98 69 221 189 113 139 227 266 105 91 158 75 182 758 77 176 7443 3523.2800000000 119 7443 7 7 3521.7700000000 3523.5700000000 1.8000000000 749 9232 1.0000000000 1 1 3523.2800000000 55.8571428571 7 20 55.8571428571 False False 57 53 55 57 60 55 54 7444 3563.2100000000 119 7444 5 5 3562.1800000000 3563.9200000000 1.7400000000 759 9236 1.0000000000 1 1 3563.2100000000 60.8000000000 5 33 60.8000000000 False False 57 59 72 59 57 7445 3595.8100000000 119 7445 5 5 3595.4200000000 3596.7700000000 1.3500000000 768 9237 1.0000000000 1 1 3595.8100000000 63.0000000000 5 20 63.0000000000 False False 64 72 54 71 54 7446 3599.8100000000 119 7446 20 15 3598.2600000000 3601.2900000000 3.0300000000 769 9234 1.0000000000 1 1 3599.8100000000 69.4666666666 15 50 69.4666666666 False False 77 66 59 62 84 81 87 74 76 68 58 61 67 54 68 7447 3604.7800000000 119 7447 6 6 3604.4900000000 3605.3400000000 0.8500000000 771 9235 1.0000000000 1 1 3604.7800000000 62.3333333333 6 33 62.3333333333 False False 63 67 62 53 69 60 7448 3608.0300000000 119 7448 6 6 3607.2900000000 3608.5800000000 1.2900000000 772 9226 1.0000000000 1 1 3608.0300000000 58.0000000000 6 40 58.0000000000 False False 61 52 65 55 51 64 7449 3647.0100000000 119 7449 9 9 3645.8200000000 3648.7000000000 2.8800000000 781 9227 1.0000000000 1 1 3647.0100000000 57.8888888888 9 33 57.8888888888 False False 52 62 50 56 58 59 67 67 50 7450 3650.0800000000 119 7450 6 6 3649.5700000000 3651.2600000000 1.6900000000 782 9224 1.0000000000 1 1 3650.0800000000 62.5000000000 6 17 62.5000000000 False False 60 62 61 54 77 61 7451 3665.9400000000 119 7451 5 5 3665.4400000000 3666.1600000000 0.7200000000 787 9225 1.0000000000 1 1 3665.9400000000 61.6000000000 5 17 61.6000000000 False False 50 53 67 58 80 7452 3673.1400000000 119 7452 8 7 3671.2000000000 3673.8200000000 2.6200000000 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4302.9100000000 119 7556 6 6 4301.8900000000 4303.3100000000 1.4200000000 1000 9115 1.0000000000 1 1 4302.9100000000 69.5000000000 6 17 69.5000000000 False False 64 82 63 58 71 79 7557 4306.8800000000 119 7557 8 8 4306.1300000000 4307.8300000000 1.7000000000 1002 9116 1.0000000000 1 1 4306.8800000000 60.0000000000 8 33 60.0000000000 False False 69 54 53 64 56 63 53 68 7558 4309.9500000000 119 7558 5 5 4308.9300000000 4310.2800000000 1.3500000000 1003 9113 1.0000000000 1 1 4309.9500000000 74.6000000000 5 20 74.6000000000 False False 75 92 66 78 62 7559 4312.1800000000 119 7559 5 5 4311.5100000000 4313.0500000000 1.5400000000 1003 9114 1.0000000000 1 1 4312.1800000000 61.6000000000 5 17 61.6000000000 False False 60 56 58 56 78 7560 4318.7700000000 119 7560 9 9 4318.1400000000 4320.2100000000 2.0700000000 1006 9118 1.0000000000 1 1 4318.7700000000 68.0000000000 9 33 68.0000000000 False False 65 59 52 68 78 73 59 83 75 7561 4322.7100000000 119 7561 7 7 4322.1500000000 4323.0500000000 0.9000000000 1007 9119 1.0000000000 1 1 4322.7100000000 66.8571428571 7 33 66.8571428571 False False 56 85 68 51 78 62 68 7562 984.2900000000 120 7562 24 24 983.4300000000 985.4600000000 2.0300000000 1 7065 1.0000000000 2 2 984.3200000000 100.0000000000 24 67 475.8750000000 False False 298 962 372 476 400 130 404 319 322 92 313 522 451 302 322 515 422 349 421 411 953 1738 316 611 7563 988.5700000000 120 7563 10 8 988.1000000000 989.1300000000 1.0300000000 1 9117 1.0000000000 1 1 988.5700000000 63.0000000000 8 33 63.0000000000 False False 55 70 55 64 52 64 55 89 7564 1014.8800000000 120 7564 12 11 1014.2900000000 1015.4100000000 1.1200000000 10 9121 1.0000000000 1 1 1014.8800000000 66.5454545454 11 33 66.5454545454 False False 55 59 67 73 74 63 66 60 53 64 98 7565 1030.8600000000 120 7565 84 80 1030.0400000000 1031.6500000000 1.6100000000 15 8057 0.6666666666 3 3 1030.8400000000 102.7436803395 80 100 116.1875000000 False False 67 105 98 109 115 55 99 80 131 130 213 63 138 89 75 117 195 142 172 143 98 119 63 78 83 125 73 130 127 134 78 136 105 75 124 138 154 98 165 103 68 146 145 90 55 139 126 97 94 112 126 106 99 96 143 118 161 81 136 107 140 125 105 97 102 183 96 122 56 96 339 116 131 173 88 102 62 173 64 138 7566 1057.8800000000 120 7566 21 20 1057.5900000000 1058.8100000000 1.2200000000 20 9120 1.0000000000 1 1 1057.8800000000 66.5500000000 20 67 66.5500000000 False False 66 64 59 59 65 74 58 67 60 68 61 77 64 63 78 56 59 74 88 71 7567 1060.7800000000 120 7567 5 5 1060.5100000000 1061.0900000000 0.5800000000 21 44 2.0000000000 1 1 1060.7800000000 346.4000000000 5 100 346.4000000000 False False 330 293 406 201 502 7568 1076.7600000000 120 7568 198 89 1072.3100000000 1081.5600000000 9.2500000000 24 8155 1.0000000000 1 3 1074.9600000000 2035.4122014573 89 100 3084.3146067415 False False 7102 6702 2275 2088 1125 1102 553 1011 960 3105 1106 8529 458 3112 548 470 732 1206 1203 515 1004 1949 987 2137 2291 1551 3046 1307 640 6743 2442 772 6698 2876 7989 7975 5557 751 996 6342 3228 7458 1448 6602 1603 451 1444 9935 3462 8319 4436 1371 1206 4369 6510 5948 2387 1065 629 9994 496 4391 365 1245 340 8011 1058 866 7619 3190 5496 6437 8764 4315 359 596 2641 2023 738 955 3664 2108 1685 1035 1632 673 1426 5222 7334 7569 1084.6500000000 120 7569 89 89 1084.0600000000 1085.3100000000 1.2500000000 27 7171 1.0000000000 1 6 1084.6800000000 2569.0639321892 89 100 13047.1348314607 False False 13882 13420 12838 16393 14473 13491 11930 16975 12483 14993 19078 15923 9327 14395 8406 7287 18998 20640 12849 10596 7946 17186 14358 20588 5452 17728 11593 11956 8291 8372 20230 9342 13124 17159 10393 15399 11419 20157 12351 14000 5399 20995 20102 13791 5584 8310 14692 14912 7892 18741 20120 17853 19047 15968 12760 9291 2970 17083 10172 19699 8278 9777 6617 14990 4276 14571 16682 14591 15470 5306 13818 11812 11677 8009 6378 7130 11453 14190 15828 10938 11699 12757 18665 10437 14779 5067 18237 15887 11074 7570 1089.1400000000 120 7570 98 94 1088.0900000000 1092.2300000000 4.1400000000 27 56 1.0000000000 1 10 1089.1100000000 9013.9395743046 94 100 25237.2872340426 False False 26023 21812 20854 22488 23092 46573 35046 52122 46507 190 18041 42751 19196 29145 11925 38343 29079 35575 50670 45645 36557 13337 36727 45174 32095 10100 83 40246 23373 12559 21188 112 20001 34089 18744 23044 23695 19922 28823 26359 45805 38565 19191 11045 24732 38212 14515 6004 20766 30011 14262 8886 20837 32155 40231 42491 26095 20297 18967 4022 25395 34612 24324 18978 16834 19110 40655 5130 18984 42330 51347 19860 3818 25900 23195 24450 18461 22455 16835 28713 83 35683 38102 228 41865 16399 29076 27486 23005 19367 11104 42778 25638 21711 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 7571 1103.7000000000 120 7571 94 94 1102.9200000000 1104.0900000000 1.1700000000 30 82 1.0000000000 13 28 1103.6900000000 395.7344277227 94 100 1215.5744680851 False False 1021 1086 669 713 542 1766 879 761 1445 1612 922 925 487 1591 958 2085 1665 948 828 1422 1590 1182 997 1200 634 2064 1086 628 840 772 1810 1542 1891 572 1313 526 220 1195 1120 1052 323 2027 349 1670 913 1204 1047 1453 2487 681 611 1607 905 307 683 845 1218 1096 1256 1897 644 1370 141 1600 1731 2193 1741 1869 724 744 1136 904 1634 1105 1934 988 1948 2911 2243 1966 1145 1139 1084 2196 1823 842 1192 358 969 1557 1661 443 689 2502 7572 1131.0000000000 120 7572 96 94 1130.2600000000 1132.3000000000 2.0400000000 36 9123 1.0000000000 2 2 1131.0000000000 100.0000000000 94 100 219.3191489361 False False 229 240 249 142 195 216 195 210 184 279 168 185 227 167 248 230 176 168 211 150 153 247 201 188 190 367 314 204 204 258 229 316 204 161 173 264 129 193 205 372 197 161 137 300 163 179 177 352 228 170 250 294 110 170 148 163 278 218 276 319 144 160 172 305 205 246 243 307 296 224 166 186 307 194 195 208 201 169 201 186 289 209 192 246 143 435 257 165 159 160 269 191 183 472 7573 1140.6400000000 120 7573 6 6 1139.9800000000 1141.2900000000 1.3100000000 38 107 19.0000000000 2 2 1140.7900000000 100.0000000000 6 100 202.1666666666 False False 277 57 199 204 59 417 7574 1197.4900000000 120 7574 93 88 1196.7900000000 1198.7300000000 1.9400000000 53 143 0.4000000000 5 5 1197.4600000000 101.1444358733 88 100 241.4318181818 False False 324 390 339 67 77 542 114 419 485 59 198 79 122 376 136 321 245 85 145 317 278 369 197 444 194 58 185 189 62 239 66 475 183 240 276 324 203 479 352 240 392 119 240 202 168 215 61 285 440 102 50 85 187 152 160 448 305 287 74 129 351 174 289 202 281 302 93 127 419 138 380 328 539 294 230 162 484 80 376 575 226 94 236 118 243 106 96 309 7575 1206.1000000000 120 7575 6 6 1205.4100000000 1207.0300000000 1.6200000000 56 9122 1.0000000000 1 1 1206.1000000000 62.5000000000 6 33 62.5000000000 False False 58 74 67 54 65 57 7576 1216.5500000000 120 7576 29 26 1215.6900000000 1217.1300000000 1.4400000000 57 9124 1.0000000000 1 1 1216.5500000000 70.9615384615 26 83 70.9615384615 False False 81 82 77 84 64 58 66 91 62 61 66 60 69 80 59 77 79 81 63 64 81 66 57 64 86 67 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 7577 1236.6600000000 120 7577 94 94 1236.2400000000 1237.4200000000 1.1800000000 67 172 1.0000000000 25 26 1236.7100000000 106.5825817940 94 100 449.1276595744 False False 462 532 347 354 295 636 597 581 631 541 498 590 350 520 399 598 611 394 605 549 503 420 532 488 589 491 335 526 321 301 505 357 327 430 323 451 532 323 539 322 589 613 345 429 402 582 372 457 394 355 339 270 424 533 422 582 575 316 446 287 401 508 500 483 281 503 384 316 383 543 636 427 404 414 323 397 416 474 338 363 464 428 461 688 606 418 546 340 292 317 338 590 434 365 7578 1253.4300000000 120 7578 56 52 1252.6500000000 1254.0600000000 1.4100000000 71 196 0.3750000000 3 8 1253.5300000000 179.8212638977 52 100 152.3653846153 False False 55 153 137 71 109 103 231 284 121 67 113 207 199 74 96 145 170 155 349 81 153 91 86 283 195 161 368 302 59 113 145 193 299 190 219 88 155 58 176 78 165 152 92 67 71 101 74 71 173 210 240 175 7579 1259.3400000000 120 7579 96 94 1258.8400000000 1259.7600000000 0.9200000000 72 6008 12.0000000000 1 1 1259.3400000000 242.5531914893 94 100 242.5531914893 False False 228 244 157 148 156 330 224 272 319 943 139 275 156 303 151 295 262 187 232 324 271 174 171 287 222 221 462 263 184 133 289 747 197 220 167 234 151 180 158 151 296 285 131 226 171 268 150 200 255 220 144 179 139 212 261 238 261 163 218 178 103 271 139 292 182 224 270 187 115 230 319 182 173 224 188 180 247 361 181 242 531 230 221 1074 356 146 197 193 179 149 147 279 154 212 7580 1263.1200000000 120 7580 84 82 1262.6900000000 1263.6200000000 0.9300000000 73 5385 9.0000000000 2 2 1263.1200000000 100.0000000000 82 100 389.8902439024 False False 581 234 262 104 179 432 162 338 340 841 283 335 491 204 125 175 175 469 1201 338 315 403 974 331 118 1008 223 102 156 619 436 222 407 517 358 219 672 293 297 277 340 901 1147 558 364 256 160 996 569 529 197 516 124 112 330 182 80 214 177 229 134 220 1073 182 284 199 333 373 323 77 409 792 132 620 306 405 738 913 231 643 259 128 7581 1290.5600000000 120 7581 16 13 1289.9600000000 1290.9300000000 0.9700000000 83 9125 1.0000000000 1 1 1290.5600000000 70.2307692307 13 83 70.2307692307 False False 52 98 61 60 68 87 65 77 70 60 60 67 88 7582 1296.4800000000 120 7582 21 20 1295.8400000000 1297.7300000000 1.8900000000 85 319 0.6666666666 1 3 1296.4600000000 108.8580926896 20 100 115.3000000000 False False 293 71 171 94 98 146 150 95 199 107 125 117 69 126 123 66 70 58 64 64 7583 1302.0300000000 120 7583 5 5 1301.7000000000 1302.2300000000 0.5300000000 89 370 2.5000000000 2 2 1301.9900000000 100.0000000000 5 100 342.0000000000 False False 540 257 276 262 375 7584 1320.3200000000 120 7584 61 53 1319.4900000000 1321.1100000000 1.6200000000 95 297 0.2857142857 2 7 1320.2300000000 128.2939095167 53 100 98.5471698113 False False 121 85 95 92 155 100 124 187 89 77 114 106 131 142 64 99 126 122 116 131 76 74 112 88 65 99 175 115 66 92 159 63 79 86 70 101 80 148 96 57 113 73 64 59 56 66 153 65 81 84 100 58 74 7585 1335.7600000000 120 7585 5 5 1335.5900000000 1335.8000000000 0.2100000000 103 404 0.8923076923 51 65 1335.6200000000 218.8646262091 5 100 617.4000000000 False False 915 630 521 371 650 7586 1345.4600000000 120 7586 32 27 1344.7300000000 1346.1000000000 1.3700000000 109 9100 1.0000000000 1 1 1345.4600000000 86.0370370370 27 100 86.0370370370 False False 88 96 120 141 99 67 79 60 91 98 71 108 75 56 94 69 88 82 162 67 93 75 57 82 72 57 76 7587 1350.9800000000 120 7587 8 8 1350.3900000000 1351.4800000000 1.0900000000 111 5330 1.0000000000 2 2 1351.0000000000 100.0000000000 8 67 80.7500000000 False False 129 65 62 83 126 62 54 65 7588 1393.6800000000 120 7588 7 7 1393.4900000000 1393.8600000000 0.3700000000 126 9101 1.0000000000 1 1 1393.6800000000 86.1428571428 7 50 86.1428571428 False False 97 62 151 83 88 62 60 7589 1421.9000000000 120 7589 22 19 1421.0400000000 1422.6500000000 1.6100000000 136 9102 1.0000000000 1 1 1421.9000000000 65.5789473684 19 67 65.5789473684 False False 60 56 59 55 66 71 68 58 60 63 55 65 55 78 114 60 65 70 68 7590 1462.5800000000 120 7590 78 70 1460.8400000000 1464.1100000000 3.2700000000 150 565 9.0000000000 1 1 1462.5800000000 456.4000000000 70 100 456.4000000000 False False 137 178 2122 774 685 2733 170 2648 228 502 81 84 1194 405 611 103 371 173 139 238 1081 241 309 586 93 689 367 513 101 220 936 201 427 65 589 269 156 69 132 610 422 297 78 66 254 103 546 390 438 58 1098 61 213 889 116 924 1769 239 159 93 91 167 97 81 182 70 135 82 73 1527 7591 1477.3200000000 120 7591 87 86 1476.5000000000 1478.2600000000 1.7600000000 156 736 0.8803418803 81 117 1477.3100000000 385.4074294496 86 100 985.5581395348 False False 2148 1250 1185 601 250 2540 1150 1789 415 744 296 173 2794 238 1065 1036 294 611 2801 1166 2185 841 780 396 251 836 1129 68 943 253 1318 683 614 1585 760 1824 1123 843 508 1127 289 1349 575 888 417 2154 982 182 286 1408 716 564 1110 677 655 421 1195 446 799 815 1021 1139 69 254 3180 363 1761 997 1520 1520 1809 435 1765 274 2250 99 406 2642 1289 511 1867 680 1023 376 234 733 7592 1500.1000000000 120 7592 5 5 1499.8300000000 1500.3000000000 0.4700000000 162 9103 1.0000000000 1 1 1500.1000000000 58.4000000000 5 33 58.4000000000 False False 52 63 56 67 54 7593 1509.1200000000 120 7593 11 10 1507.9800000000 1510.2000000000 2.2200000000 165 9104 1.0000000000 1 1 1509.1200000000 88.0000000000 10 80 88.0000000000 False False 134 52 68 74 113 55 88 65 173 58 7594 1524.7800000000 120 7594 5 5 1524.3300000000 1524.9100000000 0.5800000000 170 702 3.0000000000 1 1 1524.7800000000 532.8000000000 5 100 532.8000000000 False False 796 641 341 293 593 7595 1528.2900000000 120 7595 64 52 1527.3000000000 1529.3200000000 2.0200000000 171 856 0.1666666666 2 18 1528.4500000000 202.2699181334 52 100 92.5192307692 False False 109 79 81 70 106 83 77 93 59 78 74 96 55 87 135 134 54 64 108 99 83 110 94 93 77 66 194 119 53 116 151 104 59 133 96 95 89 60 120 70 110 133 56 75 70 65 104 91 125 112 59 88 7596 1545.0600000000 120 7596 25 22 1544.2300000000 1545.6200000000 1.3900000000 179 888 0.4166666666 5 12 1545.2000000000 155.2479478261 22 100 89.6363636363 False False 73 83 72 166 55 61 93 155 79 63 85 53 56 64 95 72 145 121 75 178 74 54 7597 1554.5200000000 120 7597 5 5 1553.8600000000 1555.1500000000 1.2900000000 184 9105 1.0000000000 1 1 1554.5200000000 57.8000000000 5 17 57.8000000000 False False 66 54 59 53 57 7598 1561.4700000000 120 7598 90 88 1557.1300000000 1565.1900000000 8.0600000000 187 9106 1.0000000000 1 2 1561.5400000000 236.8471318711 88 100 874.2613636363 False False 430 372 305 437 212 1058 769 628 687 9039 805 429 440 664 251 578 555 341 1241 731 678 218 365 639 927 4741 1008 308 257 188 4323 236 767 381 566 623 220 377 334 1272 697 367 152 612 1220 601 319 243 206 388 1158 2187 1742 434 279 459 325 730 416 394 245 198 627 531 371 1114 292 406 328 410 218 381 252 247 3082 604 403 10197 737 430 478 1006 270 526 172 1060 336 685 7599 1571.5000000000 120 7599 78 74 1570.4500000000 1572.3900000000 1.9400000000 191 1068 21.5000000000 2 2 1571.5100000000 100.0000000000 74 100 263.7432432432 False False 147 150 381 182 359 444 373 639 345 258 195 378 121 354 205 779 338 150 139 385 383 265 176 384 114 191 203 77 283 118 309 128 135 104 376 143 296 214 397 255 69 258 407 139 378 684 508 132 150 129 155 208 174 116 93 412 395 264 389 111 116 101 158 149 303 294 210 139 532 175 163 76 631 426 7600 1601.5000000000 120 7600 26 25 1600.5600000000 1602.6900000000 2.1300000000 206 933 0.2500000000 21 24 1601.6000000000 294.6357580973 25 100 176.2400000000 False False 64 194 215 82 291 103 191 63 340 101 104 69 374 85 132 363 223 299 177 316 95 60 123 198 144 7601 1612.8000000000 120 7601 26 23 1611.9700000000 1614.0300000000 2.0600000000 210 994 1.0000000000 1 3 1612.8000000000 165.4872371213 23 100 116.9565217391 False False 113 135 164 143 104 75 75 68 62 101 116 132 96 138 137 137 154 124 109 115 91 125 176 7602 1615.9900000000 120 7602 5 5 1615.7500000000 1616.2300000000 0.4800000000 212 7282 0.4444444444 9 9 1615.9300000000 100.0000000000 5 100 151.0000000000 False False 212 164 126 65 188 7603 1629.2900000000 120 7603 43 42 1628.6200000000 1629.8500000000 1.2300000000 220 1275 47.5000000000 1 2 1629.2400000000 135.9901622971 42 100 600.7619047619 False False 757 188 130 239 1010 1162 561 126 1412 1228 457 134 69 1326 68 99 165 541 263 1575 883 318 1602 1132 1193 153 118 122 1595 106 335 87 110 1282 224 67 1050 655 567 293 1664 166 7604 1632.4600000000 120 7604 53 46 1631.7200000000 1634.4800000000 2.7600000000 221 9107 1.0000000000 1 1 1632.4600000000 103.0869565217 46 100 103.0869565217 False False 93 102 110 123 148 83 138 85 88 88 193 146 89 88 57 163 79 120 75 107 83 94 91 130 111 74 65 101 113 99 110 75 88 129 156 81 150 135 115 76 91 67 68 78 56 131 7605 1645.3000000000 120 7605 15 13 1644.3600000000 1645.6800000000 1.3200000000 228 1342 1.6666666666 3 3 1645.4000000000 100.0000000000 13 100 163.3846153846 False False 93 582 73 125 131 153 78 123 58 126 143 114 325 7606 1663.4900000000 120 7606 5 5 1663.4600000000 1663.6800000000 0.2200000000 236 1167 21.5000000000 2 2 1663.5900000000 100.0000000000 5 100 514.4000000000 False False 662 462 324 486 638 7607 1667.3600000000 120 7607 33 32 1666.2500000000 1669.3300000000 3.0800000000 236 1166 6.0000000000 1 1 1667.3600000000 361.6875000000 32 100 361.6875000000 False False 82 677 758 87 67 372 92 117 124 550 987 201 406 88 58 538 422 401 1069 692 57 959 298 787 119 91 81 111 56 275 550 402 7608 1709.8200000000 120 7608 74 70 1709.2700000000 1710.3200000000 1.0500000000 251 1468 6.5000000000 2 2 1709.7800000000 100.0000000000 70 100 108.3285714285 False False 74 105 111 75 123 112 135 150 123 167 128 76 78 55 117 200 154 139 117 130 128 158 85 92 86 125 62 82 127 72 89 200 65 118 82 170 118 113 66 113 156 108 102 94 87 96 111 115 63 66 73 105 104 174 79 99 82 74 57 114 136 102 130 68 100 127 91 171 104 75 7609 1713.4700000000 120 7609 5 5 1713.2900000000 1713.7300000000 0.4400000000 252 1495 0.8181818181 33 33 1713.5800000000 100.0000000000 5 100 125.6000000000 False False 149 109 90 120 160 7610 1722.3400000000 120 7610 6 6 1722.1200000000 1722.7200000000 0.6000000000 256 1397 0.4000000000 53 75 1722.5800000000 314.9525430895 6 100 278.5000000000 False False 555 268 187 166 438 57 7611 1747.8100000000 120 7611 19 15 1747.0700000000 1749.2000000000 2.1300000000 265 1747 1.5000000000 2 2 1747.8900000000 104.3205968149 15 83 70.2666666666 False False 77 58 65 72 69 60 124 55 68 65 102 63 53 50 73 7612 1775.5400000000 120 7612 10 5 1774.5600000000 1776.5400000000 1.9800000000 276 9108 1.0000000000 1 1 1775.5400000000 156.6000000000 5 100 156.6000000000 False False 288 65 82 151 197 7613 1791.1800000000 120 7613 22 21 1790.2000000000 1792.5000000000 2.3000000000 280 2197 38.0000000000 1 1 1791.1800000000 372.4761904761 21 100 372.4761904761 False False 101 107 108 1650 64 54 71 69 1146 60 1062 60 62 73 68 52 122 61 1050 1712 70 7614 1804.6200000000 120 7614 88 88 1802.9000000000 1805.9700000000 3.0700000000 284 2051 0.8278688524 107 122 1804.6200000000 254.1443637028 88 100 820.9545454545 False False 1471 1533 639 1568 312 1271 149 551 1006 248 294 1325 189 839 267 925 1882 1424 251 1966 1708 797 756 318 587 160 229 1333 210 658 149 1288 698 720 1961 704 1126 451 1296 605 1708 323 525 714 441 209 785 586 298 1438 490 213 260 1682 473 804 1463 1688 1451 789 370 622 1456 140 286 2075 263 1229 1513 1181 950 699 475 1367 74 1744 272 272 1936 78 1503 204 1302 250 479 176 233 891 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7615 1813.6500000000 120 7615 88 87 1811.5100000000 1814.3600000000 2.8500000000 287 1851 0.5865384615 76 104 1813.6900000000 327.1759556467 87 100 2048.0574712643 False False 1595 1112 1093 3178 3337 1943 3824 2214 2100 68 2411 3957 2871 1762 4065 177 2511 3332 2234 2772 3304 1290 2366 2312 2251 77 2192 2453 3324 781 86 1397 2485 116 3349 3469 930 2378 1099 2212 1363 2408 780 2571 2236 2286 1510 2623 3453 3575 2207 2146 2127 1438 3143 105 4084 3138 3064 166 505 627 1391 3930 3549 2492 3451 1241 1126 1743 1080 1259 57 1408 1712 3856 181 1784 3418 2690 2303 1626 2346 885 2136 2424 111 7616 1815.6500000000 120 7616 7 7 1815.6000000000 1816.0600000000 0.4600000000 287 9093 1.0000000000 1 1 1815.6500000000 3053.2857142857 7 67 3053.2857142857 False False 2197 3428 3805 2427 2804 3811 2901 7617 1817.5500000000 120 7617 12 12 1816.9100000000 1817.9300000000 1.0200000000 287 1856 0.3823529411 61 68 1817.5300000000 367.2524338973 12 67 1710.0833333333 False False 1343 2030 1258 1228 2016 1617 2111 1454 1900 1829 2039 1696 7618 1835.6300000000 120 7618 5 5 1835.5300000000 1835.9100000000 0.3800000000 294 1829 0.7282608695 74 92 1835.6200000000 170.7065508288 5 100 336.6000000000 False False 674 275 220 90 424 7619 1840.1600000000 120 7619 60 51 1839.1700000000 1841.0700000000 1.9000000000 296 2595 2.2307692307 13 13 1840.3300000000 231.0364529006 51 100 155.2352941176 False False 63 69 83 70 113 115 1427 59 127 103 63 89 71 108 80 99 61 66 123 482 91 78 70 428 118 81 100 184 57 76 273 134 78 173 113 70 61 66 100 205 83 80 92 176 76 867 82 103 141 128 62 7620 1851.0300000000 120 7620 51 48 1850.1600000000 1851.8600000000 1.7000000000 301 2495 0.4640000000 67 125 1851.0500000000 1821.4501395649 48 100 485.1875000000 False False 385 70 161 165 63 430 424 63 1248 771 66 194 72 578 331 398 78 182 2026 1804 290 82 2062 62 1434 1617 138 142 311 1423 788 78 72 64 64 1089 84 65 105 264 490 272 128 952 358 66 1203 77 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 7621 1860.5700000000 120 7621 43 40 1859.4600000000 1861.1000000000 1.6400000000 304 2385 0.4844720496 83 161 1860.5200000000 1172.5184970652 40 100 496.7250000000 False False 331 60 130 94 357 380 51 54 1180 589 165 83 551 296 363 70 202 1843 1436 256 91 1761 1165 1503 115 61 92 276 1210 775 62 68 959 66 231 405 412 837 257 1032 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 7622 1865.9300000000 120 7622 9 7 1865.6500000000 1867.2500000000 1.6000000000 305 2318 0.8727272727 65 110 1865.8400000000 684.8691602398 7 100 807.0000000000 False False 68 1309 1132 654 75 895 1516 7623 1872.3200000000 120 7623 6 5 1872.2200000000 1873.2100000000 0.9900000000 307 2286 4.0000000000 1 1 1872.3200000000 191.4000000000 5 100 191.4000000000 False False 211 164 165 185 232 7624 1877.0100000000 120 7624 45 42 1875.8500000000 1877.6000000000 1.7500000000 308 3187 3.0000000000 4 9 1876.9400000000 467.7750038424 42 100 374.6190476190 False False 180 116 98 124 69 534 299 661 452 84 101 314 307 289 214 1370 70 1210 173 1422 988 821 71 141 195 777 331 73 75 63 66 841 89 109 393 346 508 690 208 714 64 84 7625 1881.8300000000 120 7625 32 31 1881.2600000000 1883.9900000000 2.7300000000 311 3064 0.4814814814 56 81 1881.8200000000 594.3864957317 31 100 233.6774193548 False False 333 98 63 98 69 296 599 477 97 97 198 86 63 257 81 101 58 120 108 61 99 580 637 73 594 58 405 84 450 288 616 7626 1897.2000000000 120 7626 16 15 1896.6800000000 1897.9700000000 1.2900000000 314 3350 3.0000000000 2 3 1897.3600000000 133.8393291543 15 100 101.0666666666 False False 66 107 58 56 58 166 157 162 125 65 132 114 73 96 81 7627 1932.5100000000 120 7627 6 6 1932.0000000000 1932.9700000000 0.9700000000 323 9094 1.0000000000 1 1 1932.5100000000 72.6666666666 6 33 72.6666666666 False False 96 51 73 65 71 80 7628 1940.1300000000 120 7628 81 80 1939.1000000000 1940.8600000000 1.7600000000 326 2836 9.6666666666 3 3 1940.2200000000 100.0000000000 80 100 466.1750000000 False False 147 126 124 528 343 260 427 652 203 90 718 799 406 232 437 126 783 1010 268 193 180 733 638 1120 87 1301 123 209 121 143 1390 288 1085 70 672 107 2089 78 895 109 1235 1295 780 244 860 449 347 1339 761 903 85 587 500 88 1001 76 79 120 222 513 230 411 128 133 350 120 155 288 147 377 62 324 170 189 661 177 807 141 1000 630 7629 1945.0800000000 120 7629 26 20 1944.0300000000 1947.2800000000 3.2500000000 327 3008 0.3750000000 24 24 1945.1400000000 171.8984710551 20 100 117.1500000000 False False 73 85 70 76 269 89 100 67 198 162 68 65 92 79 57 96 62 190 378 67 7630 1959.6800000000 120 7630 12 10 1958.5300000000 1960.0900000000 1.5600000000 332 5916 1.0000000000 2 2 1959.7400000000 100.0000000000 10 60 77.7000000000 False False 53 129 68 85 59 52 111 73 74 73 7631 1984.1300000000 120 7631 5 5 1983.8900000000 1984.2800000000 0.3900000000 338 3740 0.9551282051 135 156 1984.1200000000 221.8599839910 5 100 321.0000000000 False False 445 311 165 212 472 7632 1997.3900000000 120 7632 66 58 1996.4600000000 1998.7100000000 2.2500000000 341 3844 1.0000000000 2 7 1997.3200000000 124.5088692074 58 100 118.2758620689 False False 74 182 105 102 121 145 79 97 365 108 82 78 276 96 74 172 75 115 144 89 109 106 68 92 107 85 116 54 228 104 165 82 104 115 164 166 66 83 72 156 163 259 114 106 105 116 57 69 66 95 75 82 108 158 124 101 143 98 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7633 2079.0700000000 120 7633 88 88 2078.2700000000 2080.3200000000 2.0500000000 374 3443 0.7272727272 83 99 2079.0900000000 184.2401427928 88 100 989.3750000000 False False 489 390 1901 590 2767 3786 631 916 3804 2026 693 863 469 437 3321 183 509 870 1036 678 661 291 928 657 892 1780 1076 394 202 1414 1843 615 1131 74 518 984 335 735 279 1547 420 702 173 938 1271 591 354 708 3878 448 1064 835 1097 466 563 154 481 593 720 159 1803 367 409 240 3779 716 3567 2850 330 558 469 233 80 619 671 473 814 2336 959 224 399 794 321 562 155 1148 3738 121 7634 2091.6100000000 120 7634 8 7 2091.0700000000 2092.1100000000 1.0400000000 378 9097 1.0000000000 1 1 2091.6100000000 72.0000000000 7 40 72.0000000000 False False 60 63 67 73 117 65 59 7635 2098.1800000000 120 7635 6 5 2098.1200000000 2098.8300000000 0.7100000000 380 3655 22.0000000000 1 1 2098.1800000000 146.2000000000 5 100 146.2000000000 False False 150 126 88 126 241 7636 2136.4800000000 120 7636 26 26 2135.6300000000 2137.0700000000 1.4400000000 394 4433 1.5000000000 6 6 2136.4100000000 100.0000000000 26 100 85.2692307692 False False 68 94 91 77 97 74 86 127 66 106 72 89 52 195 92 93 112 59 71 93 54 65 69 88 67 60 7637 2142.3200000000 120 7637 72 72 2141.5300000000 2144.4600000000 2.9300000000 395 4300 0.9328859060 92 149 2142.3100000000 1759.5902702372 72 100 1585.2222222222 False False 367 2133 395 3663 320 801 1728 1211 609 4617 616 305 660 2949 4074 1153 526 3106 128 972 1184 4765 1058 2198 372 575 4567 3808 3609 250 565 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144 78 391 327 504 77 119 133 115 126 136 117 148 100 152 89 223 137 70 118 177 187 7641 2249.5600000000 120 7641 6 5 2248.5600000000 2250.0100000000 1.4500000000 429 9099 1.0000000000 1 1 2249.5600000000 133.6000000000 5 100 133.6000000000 False False 171 76 78 113 230 7642 2286.1600000000 120 7642 60 60 2284.7400000000 2288.8100000000 4.0700000000 438 4067 0.9178082191 56 146 2286.2100000000 860.1225461301 60 100 4165.2500000000 False False 4017 2454 3640 3532 5942 5214 6740 3111 2673 4511 7925 5988 3070 1602 4520 3499 7796 7582 2065 735 6900 3925 5158 2560 2916 2634 8836 3569 5573 986 6373 8170 6450 1707 2577 3216 8064 7454 7924 3548 1280 3132 3021 4157 566 3096 5998 2942 1862 944 1749 1560 5374 1907 2463 7809 2509 5063 800 8527 7643 2291.2200000000 120 7643 62 62 2290.2800000000 2293.2100000000 2.9300000000 438 4062 0.8023255813 50 86 2291.2600000000 2202.1447261378 62 100 657.9677419354 False False 620 268 372 330 411 729 515 1353 315 262 457 2774 1044 283 161 442 328 997 89 1367 168 86 764 374 653 462 306 296 1681 348 592 101 731 1577 826 192 251 310 1306 2444 3091 363 166 328 346 414 304 1078 290 201 88 150 134 842 126 198 233 1698 385 587 95 3092 7644 2301.7200000000 120 7644 9 9 2301.4000000000 2302.0800000000 0.6800000000 440 4650 3.6666666666 2 9 2301.7200000000 157.7825822791 9 100 138.7777777777 False False 109 176 79 165 221 68 65 143 223 7645 2359.6600000000 120 7645 5 5 2359.5600000000 2360.0500000000 0.4900000000 463 9098 1.0000000000 1 1 2359.6600000000 62.8000000000 5 33 62.8000000000 False False 59 70 60 52 73 7646 2409.0400000000 120 7646 5 5 2408.4200000000 2409.5600000000 1.1400000000 481 4535 0.7142857142 5 7 2409.0400000000 122.3805353789 5 100 137.0000000000 False False 163 122 96 52 252 7647 2569.3400000000 120 7647 7 6 2569.0500000000 2570.2600000000 1.2100000000 524 6180 0.3636363636 11 11 2569.4600000000 100.0000000000 6 40 82.5000000000 False False 54 84 93 126 73 65 7648 2621.4300000000 120 7648 98 88 2618.9600000000 2625.0200000000 6.0600000000 531 5009 100.0000000000 1 1 2621.4300000000 1144.4545454545 88 100 1144.4545454545 False False 1060 946 601 1477 1059 1654 1656 1564 1333 194 1652 1195 1477 1137 1670 662 731 1884 1735 1501 1230 587 1842 1752 1819 151 1485 621 1076 881 84 516 1971 315 1209 1845 687 1474 642 1409 1131 1805 394 1819 1619 1763 674 1477 1319 1453 1584 1663 1891 1013 1205 404 1718 986 1318 477 411 537 860 1490 1845 1591 1588 1219 711 854 714 508 179 843 126 1270 1792 292 1285 1168 926 1630 657 1427 316 1975 1602 399 7649 2788.0300000000 120 7649 6 6 2787.1000000000 2788.7700000000 1.6700000000 576 9088 1.0000000000 1 1 2788.0300000000 63.1666666666 6 40 63.1666666666 False False 57 62 65 60 63 72 7650 2833.0900000000 120 7650 5 5 2832.8900000000 2833.5200000000 0.6300000000 585 5158 0.8395061728 158 162 2833.0900000000 122.5020602410 5 100 185.6000000000 False False 182 126 131 91 398 7651 2993.7100000000 120 7651 5 5 2993.0200000000 2994.9600000000 1.9400000000 618 9089 1.0000000000 1 1 2993.7100000000 63.6000000000 5 17 63.6000000000 False False 64 67 67 50 70 7652 984.2800000000 121 7652 26 22 983.2400000000 984.9000000000 1.6600000000 1 9085 1.0000000000 1 1 984.2800000000 108.8636363636 22 67 108.8636363636 False False 108 153 90 66 121 73 94 67 76 95 129 74 82 63 97 78 219 106 134 271 74 125 7653 1030.8600000000 121 7653 74 70 1029.8500000000 1031.6500000000 1.8000000000 15 7792 0.6666666666 1 3 1030.4900000000 222.4615616581 70 100 93.7428571428 False False 66 89 91 60 104 92 69 97 88 145 108 79 52 108 113 117 133 98 65 95 56 95 68 101 114 108 72 123 63 90 100 85 71 96 89 62 93 93 65 99 107 75 65 106 95 90 94 65 96 86 127 74 114 96 90 77 79 59 113 123 61 74 77 287 89 104 130 64 134 99 7654 1044.6100000000 121 7654 6 6 1044.2400000000 1045.4900000000 1.2500000000 20 9086 1.0000000000 1 1 1044.6100000000 63.3333333333 6 33 63.3333333333 False False 60 54 58 60 90 58 7655 1060.8400000000 121 7655 5 5 1060.4900000000 1061.0900000000 0.6000000000 21 9087 1.0000000000 1 1 1060.8400000000 176.8000000000 5 100 176.8000000000 False False 197 199 195 82 211 7656 1074.9000000000 121 7656 114 80 1072.1500000000 1078.5600000000 6.4100000000 24 8155 1.0000000000 2 3 1074.9600000000 216.9769797773 80 100 354.4625000000 False False 711 718 211 220 129 99 65 104 99 340 134 872 304 136 132 118 185 134 211 263 129 324 125 78 634 260 59 674 323 821 845 577 103 105 652 351 780 136 703 168 180 1054 344 857 469 143 130 440 663 633 259 111 82 1032 90 452 56 171 812 118 90 782 318 583 708 930 462 267 244 58 132 404 206 190 106 186 74 170 546 773 7657 1084.6600000000 121 7657 89 89 1083.9000000000 1085.2200000000 1.3200000000 27 7171 1.0000000000 2 6 1084.6800000000 269.3847520736 89 100 1373.1460674157 False False 1477 1434 1314 1752 1534 1302 1291 1995 1404 1633 1985 1644 926 1523 890 855 2003 2251 1393 1195 784 1724 1592 2226 545 1820 1198 1285 909 846 2201 939 1365 1815 1107 1688 1189 2115 1214 1420 567 2158 2072 1434 577 837 1613 1546 803 1954 2040 1803 2069 1676 1221 949 336 1809 1142 2100 860 1066 660 1672 420 1490 1909 1446 1542 533 1441 1251 1237 777 656 777 1220 1481 1709 1158 1183 1381 2000 1102 1579 520 1867 1636 1148 7658 1089.1400000000 121 7658 96 94 1087.8700000000 1092.0400000000 4.1700000000 27 56 1.0000000000 2 10 1089.1100000000 947.8852597810 94 100 2675.0638297872 False False 2764 2385 2172 2381 2437 4964 3813 5679 5128 113 1890 4489 2050 3089 1226 4196 3151 3784 5520 4848 3842 1381 3856 4802 3469 981 71 4225 2405 1299 2184 72 2076 3575 1920 2436 2588 2064 3112 2790 4881 4085 2037 1119 2601 4058 1490 628 2202 3105 1444 895 2243 3402 4173 4495 2787 2160 1957 413 2692 3609 2668 2005 1730 2061 4271 524 1961 4586 5601 2044 388 2723 2463 2589 1893 2353 1725 3002 80 3750 3962 149 4519 1757 3068 2894 2396 1988 1129 4526 2718 2230 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 7659 1103.6600000000 121 7659 94 94 1103.0200000000 1104.1400000000 1.1200000000 30 82 1.0000000000 19 28 1103.6900000000 220.3791411445 94 100 678.5957446808 False False 582 659 367 409 304 990 516 420 824 934 478 520 253 902 540 1179 910 526 450 804 876 663 576 716 352 1054 564 367 500 444 995 876 1116 334 743 306 96 677 651 567 152 1064 197 930 509 652 590 852 1374 410 340 890 467 165 393 481 699 582 711 1146 353 748 75 869 988 1305 938 1029 383 424 624 596 838 574 1022 514 1077 1580 1211 1117 654 595 625 1264 1001 484 684 216 534 825 918 283 370 1426 7660 1130.9300000000 121 7660 105 94 1130.0100000000 1131.8900000000 1.8800000000 36 9090 1.0000000000 1 1 1130.9300000000 117.3297872340 94 100 117.3297872340 False False 117 109 130 99 126 130 98 91 105 162 84 97 113 97 142 124 92 78 109 99 72 150 118 99 92 125 163 105 65 133 139 178 131 105 92 134 70 83 108 133 126 115 74 137 97 66 92 190 133 178 107 169 103 83 87 96 123 106 133 198 108 86 93 178 113 129 133 169 152 149 78 85 150 127 89 127 92 85 69 92 157 125 116 131 75 214 141 82 92 88 133 114 82 265 7661 1169.9100000000 121 7661 52 46 1168.8200000000 1171.4600000000 2.6400000000 46 7355 0.2000000000 4 10 1169.9600000000 174.0938417683 46 100 102.0434782608 False False 64 69 99 156 83 100 102 69 59 96 97 74 53 141 155 109 179 114 93 70 110 93 181 81 101 92 193 201 190 68 152 117 57 87 55 77 157 65 65 73 77 99 74 110 72 65 7662 1188.6000000000 121 7662 9 8 1187.7600000000 1189.4600000000 1.7000000000 51 9091 1.0000000000 1 1 1188.6000000000 56.7500000000 8 33 56.7500000000 False False 61 64 52 54 62 51 55 55 7663 1197.4600000000 121 7663 76 70 1196.7700000000 1199.0200000000 2.2500000000 53 142 0.7500000000 4 4 1197.4600000000 100.0000000000 70 100 157.1714285714 False False 182 222 186 298 58 228 255 87 220 79 174 146 82 188 161 226 118 244 109 113 100 126 253 109 134 125 191 105 272 186 129 213 55 138 107 89 115 154 262 119 75 89 234 154 166 81 211 94 153 90 162 167 75 234 78 221 183 305 157 156 83 256 214 329 116 127 73 129 65 167 7664 1236.6700000000 121 7664 105 94 1235.8500000000 1237.4000000000 1.5500000000 67 173 1.0000000000 2 3 1236.7000000000 102.1859144813 94 100 145.9255319148 False False 146 154 98 82 109 214 200 184 208 190 154 192 100 201 139 190 190 136 197 174 156 126 181 178 198 156 113 217 103 112 168 118 107 148 101 134 169 92 178 115 170 230 124 128 130 220 125 147 136 116 192 89 141 174 123 189 179 110 124 103 121 175 164 177 92 139 142 104 135 161 166 117 140 136 118 125 141 142 101 89 134 107 140 209 208 141 156 122 92 118 97 181 134 115 7665 1253.6600000000 121 7665 36 29 1252.7300000000 1254.9300000000 2.2000000000 71 195 1.0000000000 2 2 1253.6800000000 100.0000000000 29 100 103.8620689655 False False 81 60 118 164 95 98 87 97 72 168 112 143 110 76 143 133 71 88 146 70 113 57 77 110 94 81 123 126 99 7666 1259.3100000000 121 7666 91 86 1258.4600000000 1259.6900000000 1.2300000000 72 5982 2.0000000000 1 1 1259.3100000000 118.1744186046 86 100 118.1744186046 False False 97 87 80 79 151 122 136 137 458 122 159 60 154 129 94 102 155 118 75 87 131 86 123 219 127 76 153 382 67 113 77 102 70 76 60 138 156 110 67 118 113 105 82 79 95 67 88 129 110 115 65 99 79 124 55 130 72 120 133 105 50 102 140 87 88 98 95 69 112 163 88 115 270 117 105 564 164 61 69 81 83 73 67 121 73 90 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 87daec85-6f71-4239-8d48-5590da42ce45 Phosphoric acid (3TMS) A129001 101 C9H27O4PSi3 10497-05-9 True False False 1 7667 1263.1300000000 121 7667 88 88 1262.7700000000 1263.8500000000 1.0800000000 73 5350 0.7368421052 14 38 1263.1300000000 733.0578807060 88 100 1711.5227272727 False False 2582 1060 1207 661 919 1994 821 1723 1549 594 3695 1364 1386 2209 1251 701 824 926 2201 5233 1425 1495 1805 4290 1587 798 4457 1019 560 960 320 2721 2074 436 1134 1834 2401 1703 1097 2967 1359 1405 1265 1564 4250 4991 2347 1722 1243 904 4564 2430 2514 973 2435 512 683 1538 856 389 998 831 1034 761 1023 4684 819 1394 911 1607 1849 1326 418 1939 536 3695 597 491 2786 428 1530 1935 3204 4034 1148 2843 1213 653 7668 1274.9600000000 121 7668 5 5 1274.9100000000 1275.0800000000 0.1700000000 77 225 1.0000000000 3 3 1274.9000000000 100.0000000000 5 100 92.0000000000 False False 125 89 52 93 101 7669 1296.3600000000 121 7669 18 15 1295.4300000000 1296.9300000000 1.5000000000 85 316 1.3333333333 2 3 1296.3600000000 101.3520984081 15 100 80.3333333333 False False 99 108 83 62 67 93 85 56 105 62 75 88 81 79 62 7670 1301.9600000000 121 7670 5 5 1301.7100000000 1302.3100000000 0.6000000000 89 351 0.6666666666 8 12 1302.0100000000 146.5301207594 5 100 257.8000000000 False False 360 226 213 203 287 7671 1320.2300000000 121 7671 37 32 1319.6600000000 1320.9100000000 1.2500000000 95 288 0.3333333333 5 9 1320.3100000000 141.5210069832 32 100 76.5937500000 False False 74 67 67 114 89 145 71 74 60 77 83 64 102 76 70 88 64 76 59 55 128 63 99 59 54 79 84 64 62 63 65 56 7672 1335.6200000000 121 7672 5 5 1335.3200000000 1335.9400000000 0.6200000000 103 408 13.6666666666 3 3 1335.6700000000 100.0000000000 5 100 137.2000000000 False False 206 122 127 84 147 7673 1462.8100000000 121 7673 57 55 1461.4100000000 1464.0200000000 2.6100000000 150 554 21.0000000000 1 2 1462.8400000000 149.8661405249 55 100 401.4909090909 False False 95 1552 484 475 2015 86 1862 153 355 62 73 843 337 448 65 248 58 108 183 841 174 198 490 53 490 373 361 138 798 171 362 445 179 101 80 428 296 203 183 65 375 236 338 743 151 615 654 1269 136 120 122 73 139 102 1078 7674 1477.2800000000 121 7674 84 84 1476.6600000000 1478.3400000000 1.6800000000 156 736 0.8803418803 89 117 1477.3100000000 262.3227312004 84 100 690.2500000000 False False 1435 834 771 400 177 1731 803 1270 302 513 210 114 2064 166 729 724 202 398 1957 833 1449 603 554 258 183 542 806 721 172 891 479 393 1152 535 1242 808 596 313 749 184 933 400 638 281 1488 644 122 181 991 490 391 725 482 476 272 805 296 513 586 687 764 164 2120 244 1178 696 1070 1030 1116 306 1148 182 1534 66 265 1848 895 333 1254 456 697 257 172 522 7675 1500.1000000000 121 7675 7 7 1499.5300000000 1500.5300000000 1.0000000000 162 9092 1.0000000000 1 1 1500.1000000000 65.1428571428 7 33 65.1428571428 False False 63 54 72 61 76 64 66 7676 1508.6100000000 121 7676 7 6 1508.0900000000 1509.0800000000 0.9900000000 165 637 3.0000000000 1 1 1508.6100000000 98.0000000000 6 80 98.0000000000 False False 119 55 104 110 51 149 7677 1524.2400000000 121 7677 9 8 1523.1600000000 1524.9200000000 1.7600000000 170 692 5.0000000000 1 1 1524.2400000000 195.2500000000 8 100 195.2500000000 False False 517 180 70 184 69 56 161 325 7678 1528.3500000000 121 7678 34 30 1527.9000000000 1529.0200000000 1.1200000000 171 856 0.1666666666 9 18 1528.4500000000 143.4817778572 30 83 78.6666666666 False False 82 144 61 54 62 59 79 52 88 92 82 81 78 61 63 62 146 82 68 112 85 94 65 57 90 57 96 54 93 61 7679 1545.0800000000 121 7679 6 5 1544.3800000000 1545.3400000000 0.9600000000 179 896 2.0000000000 1 1 1545.0800000000 96.8000000000 5 80 96.8000000000 False False 115 113 88 64 104 7680 1559.8900000000 121 7680 37 33 1557.0300000000 1562.6300000000 5.6000000000 186 7286 0.7500000000 3 4 1558.1200000000 395.9432697635 33 100 158.7272727272 False False 77 81 72 812 62 62 121 72 67 79 79 413 88 399 56 78 118 115 55 102 235 177 59 59 62 82 272 938 61 59 72 79 75 7681 1571.8300000000 121 7681 89 71 1570.5500000000 1573.4500000000 2.9000000000 191 1124 6.0000000000 1 1 1571.8300000000 157.9436619718 71 100 157.9436619718 False False 75 78 227 94 204 274 260 163 359 272 97 63 176 283 81 99 353 154 61 60 201 184 124 92 181 185 102 133 143 157 55 63 204 139 94 189 107 125 163 66 171 297 293 66 70 75 70 85 87 92 71 71 427 398 189 111 207 62 59 114 148 340 244 109 213 63 238 80 300 262 62 7682 1601.9600000000 121 7682 11 8 1600.8800000000 1602.4600000000 1.5800000000 206 968 2.0000000000 1 1 1601.9600000000 83.8750000000 8 83 83.8750000000 False False 88 92 97 89 70 106 62 67 7683 1612.7600000000 121 7683 19 18 1612.3500000000 1613.7400000000 1.3900000000 210 981 0.4444444444 2 9 1612.4800000000 172.0516002348 18 100 102.8888888888 False False 85 110 149 126 59 70 95 67 78 88 118 120 116 120 131 79 103 138 7684 1629.2400000000 121 7684 38 38 1628.3900000000 1629.9900000000 1.6000000000 220 1337 18.0000000000 1 1 1629.2400000000 478.5263157894 38 100 478.5263157894 False False 596 130 91 103 699 910 376 94 1020 865 368 94 1013 57 130 402 179 1300 718 190 1191 838 882 103 80 89 1188 65 208 68 976 74 709 479 353 186 1235 125 7685 1632.4600000000 121 7685 67 64 1631.9100000000 1634.0000000000 2.0900000000 221 7288 0.2857142857 6 7 1632.5600000000 100.0000000000 64 83 190.1250000000 False False 106 103 197 221 94 227 86 137 303 170 67 78 126 267 163 172 211 86 86 432 318 205 193 369 154 287 182 243 102 218 270 279 317 114 64 82 122 197 180 74 130 84 282 120 292 102 174 78 229 250 177 185 281 339 136 304 268 308 194 126 199 199 103 306 7686 1645.3300000000 121 7686 12 12 1645.0700000000 1645.5400000000 0.4700000000 228 1349 0.1754385964 41 57 1645.4500000000 130.3090754057 12 83 121.0000000000 False False 113 223 97 78 60 62 105 165 178 187 120 64 7687 1663.6800000000 121 7687 5 5 1663.4900000000 1663.7600000000 0.2700000000 236 1160 0.8333333333 2 6 1663.5600000000 206.6261563423 5 100 250.2000000000 False False 368 219 148 224 292 7688 1668.0600000000 121 7688 24 24 1666.9700000000 1669.5200000000 2.5500000000 236 1247 12.0000000000 1 1 1668.0600000000 249.4166666666 24 100 249.4166666666 False False 323 411 77 214 71 58 321 460 102 208 279 205 207 584 541 527 142 422 64 62 59 123 240 286 7689 1710.0100000000 121 7689 39 34 1709.4500000000 1710.8300000000 1.3800000000 251 7370 1.0000000000 2 2 1710.0000000000 100.0000000000 34 83 77.2941176470 False False 70 78 66 81 78 113 65 98 70 67 80 73 74 97 55 61 76 56 65 115 103 76 62 81 75 67 105 70 62 77 85 78 92 57 7690 1722.5700000000 121 7690 11 9 1722.2800000000 1723.3700000000 1.0900000000 256 1430 6.6666666666 3 3 1722.6500000000 148.4805042742 9 100 150.0000000000 False False 385 187 131 58 54 52 103 319 61 7691 1747.9000000000 121 7691 19 17 1747.4900000000 1748.4400000000 0.9500000000 265 1727 0.3000000000 13 20 1747.9600000000 670.5922110395 17 83 81.8235294117 False False 64 64 63 85 70 93 68 58 69 65 142 101 88 103 62 66 130 7692 1775.7200000000 121 7692 15 5 1773.9300000000 1776.6800000000 2.7500000000 276 1610 0.2222222222 16 18 1776.4800000000 124.6364373665 5 100 113.6000000000 False False 165 108 70 106 119 7693 1791.1200000000 121 7693 66 59 1790.2300000000 1792.8400000000 2.6100000000 280 2174 2.0000000000 22 24 1791.3300000000 485.0038216523 59 100 340.8474576271 False False 73 107 191 110 354 264 3542 84 86 76 176 84 92 66 59 156 91 63 2280 146 64 156 2168 88 74 179 115 141 151 85 137 96 78 148 76 91 106 99 68 240 117 182 161 332 125 71 78 77 64 109 2089 3520 127 65 99 69 61 201 103 7694 1804.7000000000 121 7694 88 88 1802.9000000000 1806.3000000000 3.4000000000 284 2051 0.8278688524 101 122 1804.6200000000 300.9382475330 88 100 984.9886363636 False False 1871 1851 733 2220 372 1537 157 624 1227 273 315 1708 195 1032 269 1063 2373 1718 291 2397 2027 988 880 392 703 178 257 1631 264 794 172 1540 895 881 2170 860 1374 478 1558 739 2066 372 603 810 489 240 896 681 333 1695 581 247 301 2041 559 947 2026 2103 1662 900 417 736 1771 168 323 2459 311 1532 1922 1369 1119 813 526 1557 124 1977 321 359 2324 84 1731 256 1559 268 570 212 265 1047 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7695 1813.6400000000 121 7695 89 83 1812.2100000000 1815.8400000000 3.6300000000 287 1851 0.5865384615 82 104 1813.6900000000 238.8380026817 83 100 1606.9759036144 False False 1183 793 799 2595 2755 1406 2561 1664 1554 1923 2761 2144 1286 2942 130 1970 2508 1610 2026 2366 1024 1680 1668 1613 1732 1722 2475 600 1038 2064 79 2581 2341 729 2027 819 1666 1002 2149 573 1936 1646 1724 1132 1984 2568 2822 1591 1670 1561 1092 2508 78 2930 2377 2153 118 366 454 1011 3161 2411 1864 2971 913 822 1239 775 821 1014 1252 2795 94 1332 2397 2038 1913 1287 1800 657 1642 1836 66 7696 1817.5800000000 121 7696 12 12 1817.0200000000 1817.8200000000 0.8000000000 287 2047 2.0000000000 1 1 1817.5800000000 1195.0833333333 12 67 1195.0833333333 False False 913 1090 984 785 1284 1247 1495 781 1582 1262 1599 1319 7697 1835.5300000000 121 7697 5 5 1835.4100000000 1835.8200000000 0.4100000000 294 1829 0.7282608695 60 92 1835.6200000000 217.8899175489 5 100 440.4000000000 False False 879 326 297 105 595 7698 1840.2200000000 121 7698 31 27 1839.1600000000 1841.0800000000 1.9200000000 296 2669 27.0000000000 1 1 1840.2200000000 247.4814814814 27 100 247.4814814814 False False 74 65 2101 71 64 61 65 73 675 60 57 634 56 51 96 171 79 100 70 117 57 253 67 1327 78 68 92 7699 1851.2300000000 121 7699 37 34 1850.2900000000 1851.9100000000 1.6200000000 301 2495 0.4640000000 89 125 1851.0500000000 927.3093407863 34 100 341.6764705882 False False 197 86 75 51 193 206 630 377 73 308 168 188 56 1082 920 151 52 1156 724 870 70 83 157 768 432 569 55 121 237 159 73 522 185 623 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 7700 1860.6100000000 121 7700 29 29 1859.9100000000 1861.1400000000 1.2300000000 304 2385 0.4844720496 115 161 1860.5200000000 593.4495295522 29 100 341.0689655172 False False 187 67 167 187 51 631 291 77 268 134 160 78 948 825 128 954 621 801 77 129 634 403 507 103 206 198 426 95 538 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 7701 1866.1800000000 121 7701 10 8 1865.7400000000 1867.9900000000 2.2500000000 305 2318 0.8727272727 85 110 1865.8400000000 487.0799121375 8 100 511.0000000000 False False 76 934 815 438 58 649 1057 61 7702 1873.4600000000 121 7702 8 5 1872.4500000000 1874.3300000000 1.8800000000 308 9442 1.0000000000 1 1 1873.4600000000 201.2000000000 5 100 201.2000000000 False False 281 168 161 107 289 7703 1877.3200000000 121 7703 78 63 1876.0700000000 1879.2300000000 3.1600000000 308 9443 1.0000000000 1 1 1877.3200000000 204.8095238095 63 100 204.8095238095 False False 119 79 142 236 128 193 212 148 132 106 127 396 337 82 167 144 223 59 214 85 934 81 116 715 79 90 82 992 134 614 52 652 66 142 68 159 497 265 118 98 133 113 66 59 120 54 481 60 74 72 70 122 213 256 139 190 103 107 90 374 98 498 128 7704 1881.9300000000 121 7704 16 16 1881.4900000000 1882.2300000000 0.7400000000 311 3064 0.4814814814 51 81 1881.8200000000 365.7287219863 16 100 249.0625000000 False False 210 194 417 308 125 63 154 85 59 398 404 411 235 307 199 416 7705 1897.2900000000 121 7705 5 5 1897.1200000000 1897.6900000000 0.5700000000 314 3372 2.0000000000 1 1 1897.2900000000 71.4000000000 5 67 71.4000000000 False False 77 93 61 61 65 7706 1900.2400000000 121 7706 14 14 1899.4900000000 1900.8300000000 1.3400000000 314 9440 1.0000000000 1 1 1900.2400000000 62.8571428571 14 33 62.8571428571 False False 57 57 62 65 60 77 71 67 76 50 57 58 68 55 7707 1932.4900000000 121 7707 5 5 1932.1900000000 1932.8500000000 0.6600000000 323 9441 1.0000000000 1 1 1932.4900000000 58.2000000000 5 33 58.2000000000 False False 67 50 53 59 62 7708 1940.2200000000 121 7708 76 75 1939.4800000000 1940.7700000000 1.2900000000 326 2915 3.0000000000 1 2 1940.2100000000 108.5602135465 75 100 361.0133333333 False False 93 100 52 472 243 149 307 439 130 635 459 276 158 278 88 595 745 215 110 125 537 489 798 950 109 173 82 108 1025 157 783 513 84 1504 699 81 849 803 688 180 655 301 429 1032 579 673 73 429 429 105 737 74 75 68 194 365 167 316 58 77 233 94 100 227 94 287 189 137 141 458 143 603 82 741 430 7709 1945.3100000000 121 7709 69 60 1944.1900000000 1947.2300000000 3.0400000000 327 3008 0.3750000000 17 24 1945.1400000000 409.2942773172 60 100 173.9166666666 False False 65 106 188 97 119 298 272 837 114 110 101 163 84 108 87 89 126 62 69 53 658 140 186 567 75 79 135 60 68 214 66 114 64 79 158 86 90 98 93 126 60 64 245 147 144 190 349 109 76 69 107 100 650 1275 111 75 63 75 122 100 7710 1959.4400000000 121 7710 6 5 1959.1300000000 1960.2900000000 1.1600000000 332 9439 1.0000000000 1 1 1959.4400000000 76.0000000000 5 40 76.0000000000 False False 104 77 67 67 65 7711 1984.1200000000 121 7711 5 5 1983.7200000000 1984.1600000000 0.4400000000 338 3742 48.6666666666 2 3 1984.1200000000 105.5427823928 5 100 197.4000000000 False False 284 185 99 134 285 7712 1997.4200000000 121 7712 57 49 1996.5800000000 1999.2300000000 2.6500000000 341 3908 2.0000000000 1 1 1997.4200000000 96.4081632653 49 100 96.4081632653 False False 134 74 69 101 117 69 62 283 95 63 67 157 64 134 98 99 86 95 100 87 121 59 60 59 86 163 92 107 87 90 132 125 67 53 92 106 178 99 82 87 69 51 65 116 99 89 64 100 72 7713 2013.5100000000 121 7713 9 8 2012.1300000000 2014.2700000000 2.1400000000 347 9452 1.0000000000 1 1 2013.5100000000 99.7500000000 8 60 99.7500000000 False False 59 65 207 74 79 57 53 204 7714 2045.8300000000 121 7714 70 60 2044.7200000000 2046.9400000000 2.2200000000 359 3426 0.6666666666 1 3 2045.7100000000 167.8065416255 60 100 85.9500000000 False False 106 83 55 103 85 103 97 174 106 92 84 100 95 59 98 100 54 95 72 104 80 84 95 68 59 137 83 75 96 90 61 83 63 75 106 80 51 85 65 68 66 67 78 97 117 73 81 100 87 62 89 60 94 140 87 63 62 75 124 66 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7715 2079.0800000000 121 7715 86 86 2078.5100000000 2080.5600000000 2.0500000000 374 3443 0.7272727272 90 99 2079.0900000000 132.2057275580 86 100 723.1744186046 False False 369 285 1362 437 1900 2756 442 660 2579 1415 506 648 374 306 2290 119 403 640 719 461 478 197 674 510 586 1351 755 297 137 1011 1391 418 850 435 803 226 527 235 1203 318 564 144 752 1017 451 209 471 2665 328 790 622 755 324 425 100 370 436 531 138 1251 270 259 177 2653 511 2340 1947 236 390 332 117 433 490 365 629 1688 700 151 314 561 210 364 120 869 2585 66 7716 2098.4800000000 121 7716 5 5 2098.3400000000 2098.7200000000 0.3800000000 380 3652 11.6666666666 2 3 2098.4800000000 142.0804216306 5 100 196.6000000000 False False 222 181 122 155 303 7717 2136.1700000000 121 7717 21 18 2134.2800000000 2136.8300000000 2.5500000000 394 4445 2.3333333333 2 3 2136.1700000000 149.8512048695 18 100 87.1111111111 False False 65 146 56 56 60 61 67 101 145 78 52 119 70 68 62 74 112 176 7718 2142.2900000000 121 7718 72 71 2141.2000000000 2144.3400000000 3.1400000000 395 4300 0.9328859060 109 149 2142.3100000000 1127.2168490095 71 100 1020.6760563380 False False 233 1419 234 2252 204 508 1145 793 382 2909 387 187 427 1847 2534 772 333 2021 88 653 768 3001 692 1375 239 351 2837 2404 2201 165 373 1446 3346 1887 2425 69 2699 813 426 129 1146 315 1817 716 667 875 1886 786 1915 2022 2389 256 178 1828 504 364 371 538 1581 228 141 508 279 126 1552 525 131 364 55 824 607 7719 2171.5100000000 121 7719 7 6 2170.7600000000 2171.7300000000 0.9700000000 401 9451 1.0000000000 1 1 2171.5100000000 74.6666666666 6 83 74.6666666666 False False 57 54 85 117 69 66 7720 2200.1400000000 121 7720 17 17 2199.2000000000 2200.5700000000 1.3700000000 411 9450 1.0000000000 1 1 2200.1400000000 65.6470588235 17 50 65.6470588235 False False 60 92 75 69 71 67 63 55 60 57 71 60 59 57 63 55 82 7721 2244.5900000000 121 7721 95 88 2241.2900000000 2245.7100000000 4.4200000000 427 3975 0.3750000000 15 16 2244.5400000000 112.4232283027 88 100 370.3750000000 False False 288 361 288 1046 225 381 125 507 651 272 292 874 315 191 397 120 698 1027 462 288 812 183 561 347 619 119 136 362 506 201 71 191 547 794 493 180 309 284 782 326 442 148 536 486 268 81 164 494 249 938 384 370 461 441 222 125 970 836 1261 137 162 169 317 66 370 354 271 63 393 309 342 173 143 217 152 366 78 249 251 99 585 349 197 234 68 460 407 105 7722 2289.4700000000 121 7722 121 62 2284.8000000000 2293.3500000000 8.5500000000 438 4067 0.9178082191 97 146 2286.2100000000 414.8039861224 62 100 1892.5483870967 False False 1944 1178 1712 1690 119 2767 2463 3174 1519 1302 2041 3536 2684 1472 772 2086 1641 3580 3790 972 357 3223 1868 2310 1212 1344 1208 4047 1684 2572 481 2883 3732 2955 806 1221 1518 3750 3991 4221 1737 591 1462 1367 1973 269 1494 2791 1358 860 431 787 762 2525 74 878 1136 3444 1170 2464 336 3604 7723 2301.6500000000 121 7723 7 6 2301.4200000000 2302.2900000000 0.8700000000 440 4677 1.0000000000 1 2 2301.8400000000 111.9417589926 6 83 107.3333333333 False False 87 124 137 52 94 150 7724 2304.2400000000 121 7724 5 5 2303.7100000000 2304.5600000000 0.8500000000 441 4735 2.0000000000 1 1 2304.2400000000 151.0000000000 5 100 151.0000000000 False False 224 121 105 89 216 7725 2409.1400000000 121 7725 5 5 2409.0400000000 2409.3600000000 0.3200000000 481 4531 0.8095238095 67 84 2409.0200000000 174.9139580647 5 100 292.6000000000 False False 385 321 197 120 440 7726 2457.9600000000 121 7726 5 5 2457.3400000000 2458.9400000000 1.6000000000 492 9449 1.0000000000 1 1 2457.9600000000 258.2000000000 5 100 258.2000000000 False False 420 340 275 176 80 7727 2569.2000000000 121 7727 10 8 2568.6600000000 2570.0900000000 1.4300000000 524 6180 0.3636363636 10 11 2569.4600000000 114.9313300792 8 50 86.0000000000 False False 101 56 106 60 59 161 82 63 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 7728 2621.5200000000 121 7728 100 88 2619.2400000000 2625.0200000000 5.7800000000 531 5012 0.6558441558 127 154 2621.2200000000 376.9847489821 88 100 1013.3636363636 False False 971 873 503 1122 974 1487 1532 1419 1159 358 1498 1123 1185 1037 1232 565 696 1396 1472 1372 1050 522 1542 1468 1693 106 1495 542 1008 758 84 451 1724 247 1039 1656 564 1376 548 1351 972 1664 313 1506 1304 1700 599 1377 1101 1273 1488 1673 1631 860 1134 357 1557 874 1325 449 409 451 720 1348 1543 1354 1484 1045 585 798 603 476 158 722 106 1089 1590 249 1147 1028 798 1459 527 1446 277 1670 1384 355 7729 2788.7000000000 121 7729 28 20 2786.8100000000 2790.4900000000 3.6800000000 576 5251 0.2857142857 7 7 2788.7000000000 100.0000000000 20 50 75.4500000000 False False 70 63 57 108 79 75 71 90 71 85 77 57 72 61 89 57 64 94 78 91 7730 2833.0200000000 121 7730 5 5 2832.5500000000 2833.1800000000 0.6300000000 585 9448 1.0000000000 1 1 2833.0200000000 164.2000000000 5 100 164.2000000000 False False 150 115 190 62 304 7731 2852.3500000000 121 7731 10 9 2851.1700000000 2853.2800000000 2.1100000000 589 6149 0.3333333333 11 12 2852.3000000000 129.3308221338 9 83 79.6666666666 False False 70 88 71 70 114 98 85 59 62 7732 1013.9100000000 122 7732 93 76 1010.0000000000 1018.9500000000 8.9500000000 10 9447 1.0000000000 1 1 1013.9100000000 168.2105263157 76 100 168.2105263157 False False 209 305 158 56 107 245 70 264 53 206 185 208 70 87 243 66 74 162 252 96 100 107 85 68 148 118 346 76 262 139 174 294 144 235 205 302 117 242 101 73 154 238 202 63 173 398 195 359 148 193 76 79 62 224 87 109 331 63 162 78 361 110 243 122 75 182 66 104 272 76 278 244 89 286 296 134 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 7733 1031.4300000000 122 7733 94 94 1031.1800000000 1031.7500000000 0.5700000000 15 5 0.9473684210 5 19 1031.4200000000 1032.3467627493 94 100 3056.6808510638 False False 3352 2938 4111 2240 3131 5185 4207 4101 4738 2164 1889 3496 2952 3820 2252 3496 3609 2790 3425 4862 4074 2451 2961 3302 3478 1342 1939 4585 3538 2571 3055 1375 2358 4020 2358 4678 4367 2893 2669 3029 6019 3780 3196 2126 2804 2516 1370 1136 2224 4090 2810 1308 1764 5012 4200 3543 3052 3037 2857 930 2340 4378 3627 3113 2102 2292 3844 1074 3277 3814 5289 2605 1071 3523 2376 3324 2343 2059 2438 2419 1333 3824 4244 1782 3884 2394 3567 4339 3443 1429 1773 5031 3006 2396 7734 1060.7900000000 122 7734 5 5 1060.4900000000 1060.8900000000 0.4000000000 21 39 5.0000000000 2 2 1060.7600000000 100.0000000000 5 100 291.4000000000 False False 293 287 297 213 367 7735 1075.0500000000 122 7735 69 57 1073.0100000000 1077.1500000000 4.1400000000 24 8156 1.0000000000 1 2 1075.0600000000 107.3420757199 57 100 182.8421052631 False False 287 240 86 84 71 74 106 80 333 132 67 102 87 105 118 61 259 100 272 104 331 309 215 62 219 118 339 293 451 126 352 188 184 291 253 119 400 169 62 319 55 310 128 239 297 354 186 97 124 77 140 84 90 76 58 216 323 7736 1084.6200000000 122 7736 90 89 1083.8700000000 1085.2200000000 1.3500000000 27 7171 1.0000000000 5 6 1084.6800000000 105.5018374281 89 100 535.6516853932 False False 547 558 537 656 583 557 522 740 448 617 801 652 410 581 336 346 871 827 594 419 303 742 617 835 210 686 486 527 368 351 854 361 517 657 413 659 484 868 552 567 205 801 838 567 223 337 582 543 319 731 854 760 796 638 482 408 148 697 442 803 348 430 275 604 189 576 640 601 641 241 551 496 455 333 240 323 500 512 700 416 431 492 774 422 600 223 741 615 471 7737 1089.0700000000 122 7737 89 89 1087.7800000000 1091.0000000000 3.2200000000 27 56 1.0000000000 4 10 1089.1100000000 365.6604757532 89 100 1081.6292134831 False False 1060 879 857 904 930 1903 1398 2140 1928 757 1736 806 1179 456 1571 1186 1438 2057 1861 1505 526 1478 1804 1298 394 1661 944 516 843 799 1385 758 934 941 801 1140 1068 1873 1589 781 453 988 1519 556 244 834 1200 592 330 854 1269 1669 1716 1092 853 771 183 1010 1438 963 748 633 778 1651 219 795 1711 2126 782 151 1064 964 994 738 925 689 1191 1470 1565 1722 664 1179 1101 913 767 451 1742 1011 903 7738 1103.5800000000 122 7738 54 46 1102.9700000000 1104.2400000000 1.2700000000 30 9446 1.0000000000 2 2 1103.6200000000 100.0000000000 46 100 85.5217391304 False False 59 67 80 73 64 97 101 71 78 75 100 94 76 97 79 88 64 52 81 69 59 77 160 56 70 66 71 78 65 77 127 89 78 61 79 69 90 107 134 109 106 69 135 97 91 149 7739 1140.8400000000 122 7739 5 5 1140.1700000000 1141.3800000000 1.2100000000 38 106 1.0000000000 5 43 1140.7500000000 1415.1045239906 5 100 5901.0000000000 False False 7210 4899 5884 1493 10019 7740 1145.4000000000 122 7740 61 48 1143.2600000000 1148.9500000000 5.6900000000 40 9444 1.0000000000 1 1 1145.4000000000 83.3958333333 48 83 83.3958333333 False False 64 91 78 98 63 109 81 103 61 64 75 81 117 105 87 88 100 92 101 64 82 73 59 142 82 108 64 99 124 99 90 57 59 87 77 57 67 77 97 74 57 67 85 80 71 137 56 54 7741 1198.3200000000 122 7741 6 6 1197.5300000000 1199.1100000000 1.5800000000 53 9445 1.0000000000 1 1 1198.3200000000 59.8333333333 6 50 59.8333333333 False False 62 55 59 64 68 51 7742 1253.7100000000 122 7742 24 22 1253.0600000000 1254.9300000000 1.8700000000 71 216 2.0000000000 1 1 1253.7100000000 76.1818181818 22 100 76.1818181818 False False 53 87 90 73 75 56 58 62 62 110 65 93 65 57 93 115 60 103 67 65 95 72 7743 1259.3500000000 122 7743 6 6 1258.6300000000 1259.6000000000 0.9700000000 72 5976 0.2941176470 3 17 1259.3400000000 111.5277231754 6 80 93.6666666666 False False 128 108 50 69 63 144 7744 1263.1300000000 122 7744 89 82 1262.6000000000 1263.8100000000 1.2100000000 73 5391 16.0000000000 1 1 1263.1300000000 224.2804878048 82 100 224.2804878048 False False 344 113 159 69 103 253 112 206 199 74 473 171 172 283 175 73 98 115 247 627 165 189 199 571 201 111 589 123 109 363 256 159 226 300 217 113 390 193 199 156 204 526 618 325 202 132 77 577 308 312 129 306 80 73 173 105 104 121 131 99 112 582 119 158 106 193 206 150 76 246 456 62 66 358 182 247 381 506 137 342 137 72 7745 1296.2600000000 122 7745 19 19 1295.8300000000 1296.9300000000 1.1000000000 85 311 0.3928571428 27 28 1296.2800000000 145.5980924243 19 100 125.5789473684 False False 169 155 158 69 129 140 156 99 212 94 140 138 79 141 113 129 114 65 86 7746 1345.9600000000 122 7746 10 9 1345.4800000000 1346.5400000000 1.0600000000 110 9428 1.0000000000 1 1 1345.9600000000 78.7777777777 9 83 78.7777777777 False False 95 63 109 98 87 53 74 72 58 7747 1395.6500000000 122 7747 5 5 1395.2200000000 1395.8600000000 0.6400000000 127 469 0.7000000000 8 10 1395.6400000000 259.4449581193 5 100 379.4000000000 False False 509 303 322 255 508 7748 1447.6600000000 122 7748 14 10 1447.1500000000 1448.2000000000 1.0500000000 145 9430 1.0000000000 1 1 1447.6600000000 77.0000000000 10 100 77.0000000000 False False 64 103 89 65 81 61 76 66 95 70 7749 1455.4600000000 122 7749 23 21 1455.1600000000 1456.4300000000 1.2700000000 149 9429 1.0000000000 1 1 1455.4600000000 68.3333333333 21 83 68.3333333333 False False 75 60 74 111 60 66 64 73 60 93 61 69 67 76 59 63 60 56 61 71 56 7750 1462.9100000000 122 7750 59 59 1462.2900000000 1464.0900000000 1.8000000000 150 548 6.2500000000 2 8 1462.9700000000 1175.1029522737 59 100 554.4576271186 False False 156 2611 727 709 3368 155 3071 162 449 86 1231 478 598 67 340 74 145 198 1228 197 273 670 88 657 460 446 72 147 1158 201 507 646 224 137 65 125 590 379 269 237 494 367 599 67 1114 210 921 71 929 1942 199 145 66 68 143 88 180 138 1571 7751 1477.4700000000 122 7751 67 60 1476.8400000000 1478.3500000000 1.5100000000 156 743 0.2962962962 7 27 1477.5600000000 339.2062484467 60 100 143.2500000000 False False 212 142 132 75 254 144 223 74 312 122 105 69 324 129 198 121 87 80 136 124 184 85 67 195 65 224 108 90 126 168 94 225 144 131 96 77 127 67 78 152 67 83 113 133 104 331 192 103 180 186 182 182 228 284 160 52 169 69 122 89 7752 1500.1000000000 122 7752 6 6 1499.9100000000 1500.3000000000 0.3900000000 162 9425 1.0000000000 1 1 1500.1000000000 65.1666666666 6 33 65.1666666666 False False 57 60 61 69 63 81 7753 1522.2600000000 122 7753 92 73 1521.4800000000 1522.9600000000 1.4800000000 170 9424 1.0000000000 1 1 1522.2600000000 116.0958904109 73 100 116.0958904109 False False 91 86 91 109 119 100 62 85 132 88 87 105 59 74 70 92 109 157 113 81 96 105 174 239 210 128 115 83 213 149 166 99 79 100 220 122 132 67 161 197 131 115 118 74 191 106 123 86 77 68 98 103 74 160 132 79 72 97 88 70 192 84 111 306 101 101 114 100 182 59 154 73 71 7754 1528.4500000000 122 7754 34 30 1527.8200000000 1529.6400000000 1.8200000000 171 856 0.1666666666 5 18 1528.4500000000 158.7050678533 30 100 85.9666666666 False False 74 67 81 54 65 91 60 120 98 67 97 98 55 92 64 57 56 163 77 63 142 89 121 99 122 61 104 75 87 80 7755 1613.3500000000 122 7755 6 5 1612.4600000000 1614.1500000000 1.6900000000 210 9426 1.0000000000 1 1 1613.3500000000 72.8000000000 5 33 72.8000000000 False False 63 62 55 57 127 7756 1629.6400000000 122 7756 20 20 1629.1700000000 1630.0400000000 0.8700000000 220 1294 3.5000000000 1 2 1629.6600000000 276.9418007872 20 100 204.3500000000 False False 164 176 236 93 276 213 101 257 94 355 185 303 187 233 316 282 152 122 83 259 7757 1632.5100000000 122 7757 63 58 1631.5700000000 1633.7200000000 2.1500000000 221 9427 1.0000000000 1 1 1632.5100000000 121.7413793103 58 83 121.7413793103 False False 115 138 66 94 126 83 170 83 85 165 165 93 128 65 58 296 169 115 102 55 197 97 179 78 127 125 163 149 185 73 81 61 117 109 78 152 63 162 83 111 130 94 93 154 260 90 173 174 154 110 69 148 123 153 84 67 51 173 7758 1645.1800000000 122 7758 6 6 1645.0500000000 1645.6800000000 0.6300000000 228 1381 2.5000000000 2 2 1645.3200000000 100.0000000000 6 100 224.8333333333 False False 522 97 149 59 206 316 7759 1668.5700000000 122 7759 17 15 1667.4300000000 1669.4700000000 2.0400000000 236 1138 1.8571428571 2 7 1668.5700000000 142.7421684299 15 100 144.8000000000 False False 167 183 98 149 174 86 108 109 87 245 207 200 195 90 74 7760 1722.3800000000 122 7760 5 5 1722.0200000000 1722.7200000000 0.7000000000 256 1397 0.4000000000 19 75 1722.5800000000 574.7284761582 5 100 654.0000000000 False False 1134 514 411 336 875 7761 1776.6400000000 122 7761 5 5 1776.6200000000 1776.8300000000 0.2100000000 276 1641 0.4285714285 2 7 1776.4600000000 234.3988193138 5 100 240.4000000000 False False 374 206 110 169 343 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 7762 1791.4400000000 122 7762 6 6 1790.8900000000 1792.0100000000 1.1200000000 280 2179 0.6533333333 59 75 1791.4600000000 502.6509408130 6 100 771.6666666666 False False 1273 736 723 60 677 1161 7763 1799.7000000000 122 7763 5 5 1799.6100000000 1799.8000000000 0.1900000000 283 9422 1.0000000000 1 1 1799.7000000000 67.4000000000 5 40 67.4000000000 False False 66 71 54 60 86 7764 1804.8400000000 122 7764 69 65 1803.5800000000 1806.5100000000 2.9300000000 284 2118 18.0000000000 2 3 1804.7000000000 140.8840577915 65 100 221.0307692307 False False 287 348 133 452 247 110 185 70 283 189 166 428 365 62 428 403 179 161 66 105 55 284 123 267 163 165 412 107 256 166 276 113 365 83 110 136 78 166 119 61 301 109 342 91 139 359 380 307 134 116 330 447 283 316 241 215 139 71 278 351 385 320 274 77 190 7765 1813.8800000000 122 7765 90 76 1812.4900000000 1816.0900000000 3.6000000000 287 2041 10.0000000000 1 1 1813.8800000000 360.1447368421 76 100 360.1447368421 False False 229 131 124 498 666 290 695 288 325 404 547 402 287 661 387 546 337 414 514 204 429 325 323 293 357 468 105 202 486 492 450 127 384 142 311 204 473 103 476 296 318 235 577 569 525 292 309 310 222 554 551 441 507 102 199 644 635 356 531 189 139 262 146 166 196 252 574 257 499 392 501 262 412 111 326 415 7766 1817.5300000000 122 7766 11 11 1816.9100000000 1817.8200000000 0.9100000000 287 9423 1.0000000000 1 1 1817.5300000000 205.9090909090 11 67 205.9090909090 False False 182 226 100 262 187 304 120 228 208 276 172 7767 1835.5700000000 122 7767 5 5 1835.4100000000 1835.6800000000 0.2700000000 294 1829 0.7282608695 44 92 1835.6200000000 374.5124655219 5 100 740.2000000000 False False 1424 582 514 186 995 7768 1841.0700000000 122 7768 5 5 1840.3300000000 1841.1900000000 0.8600000000 296 2590 0.6976744186 14 43 1840.8200000000 527.5946436490 5 100 1200.2000000000 False False 2578 809 733 278 1603 7769 1851.5200000000 122 7769 13 13 1851.0800000000 1851.9300000000 0.8500000000 301 2495 0.4640000000 114 125 1851.0500000000 220.6740301929 13 100 163.7692307692 False False 151 89 83 263 200 296 179 221 189 97 143 95 123 7770 1860.7100000000 122 7770 18 17 1860.3100000000 1861.2100000000 0.9000000000 304 2466 67.0000000000 1 1 1860.7100000000 158.6470588235 17 100 158.6470588235 False False 64 56 199 93 88 333 270 299 189 258 173 117 169 62 52 109 166 7771 1865.7700000000 122 7771 7 5 1865.3000000000 1866.0600000000 0.7600000000 305 2324 7.5833333333 12 12 1866.3600000000 100.0000000000 5 100 142.8000000000 False False 158 155 78 121 202 7772 1874.0400000000 122 7772 5 5 1873.7900000000 1874.2700000000 0.4800000000 308 3173 0.7380952380 31 42 1874.0400000000 320.8895336551 5 100 726.2000000000 False False 944 753 539 341 1054 7773 1877.3700000000 122 7773 27 25 1876.3700000000 1878.2800000000 1.9100000000 308 3170 0.8888888888 2 9 1877.3600000000 298.4977351538 25 100 125.1600000000 False False 84 63 139 128 62 71 79 292 53 242 330 201 215 63 69 143 70 69 58 62 179 58 98 126 175 7774 1899.8900000000 122 7774 49 43 1899.0300000000 1900.6400000000 1.6100000000 314 9421 1.0000000000 1 1 1899.8900000000 68.6279069767 43 83 68.6279069767 False False 54 58 66 71 65 67 58 86 66 56 78 93 58 65 99 63 78 71 61 60 56 61 73 70 58 55 70 90 139 86 57 59 55 67 63 51 73 63 57 58 79 82 56 7775 1918.4100000000 122 7775 5 5 1917.8000000000 1918.5700000000 0.7700000000 316 2697 0.2857142857 10 14 1917.5500000000 299.5996503245 5 100 179.2000000000 False False 311 192 133 59 201 7776 1940.4900000000 122 7776 33 30 1939.9400000000 1941.0900000000 1.1500000000 326 2845 0.5000000000 6 12 1940.3900000000 166.6877342021 30 100 139.1666666666 False False 133 82 129 118 124 149 125 100 161 209 213 164 86 349 127 189 232 159 142 81 206 109 133 73 126 67 106 65 129 89 0c1bff2d-2cf7-4fc1-9f76-3268c2c7f783 Cinnamic acid, 4-hydroxy-, trans- Acid (Phenylpropanoic) M000117 101 E- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ 501-98-4 ChEBI:32374 C00811 4-Coumarate 1ef40969-7c28-45f0-b509-5b0dd56a5191 Cinnamic acid, 4-hydroxy-, trans- (2TMS) A195001 101 C15H24O3Si2 True False False 1 7777 1944.1600000000 122 7777 6 5 1943.8500000000 1944.9200000000 1.0700000000 327 3001 0.5263157894 17 19 1945.3500000000 108.1836749616 5 100 144.0000000000 False False 158 129 101 116 216 7778 2079.1100000000 122 7778 67 63 2078.0500000000 2080.3200000000 2.2700000000 374 3557 2.0000000000 1 1 2079.1100000000 191.7142857142 63 100 191.7142857142 False False 78 292 77 447 626 83 125 585 267 92 138 68 53 529 75 115 173 104 126 137 164 120 229 149 220 279 84 155 121 192 82 244 57 109 140 200 75 59 73 591 162 118 148 58 92 74 89 107 272 52 579 84 518 456 93 65 122 314 160 111 80 194 597 7779 2142.4600000000 122 7779 55 55 2141.3800000000 2144.5800000000 3.2000000000 395 4340 6.8888888888 4 9 2143.0600000000 313.7907683061 55 100 293.1090909090 False False 289 537 104 242 170 70 714 85 76 473 545 180 70 431 134 146 702 145 321 59 73 687 564 512 59 347 916 447 590 617 201 88 261 439 156 141 210 481 173 436 456 545 471 117 80 87 118 371 62 100 56 359 102 186 120 7780 2200.0000000000 122 7780 50 46 2198.9700000000 2201.1000000000 2.1300000000 411 9438 1.0000000000 1 1 2200.0000000000 73.9782608695 46 67 73.9782608695 False False 103 76 119 107 69 68 65 58 107 69 55 70 52 81 69 76 69 97 67 71 74 84 63 55 54 58 76 104 77 65 81 59 81 74 58 72 61 76 81 67 76 65 64 59 94 77 7781 2244.8600000000 122 7781 46 38 2243.6200000000 2245.8400000000 2.2200000000 427 3965 0.5555555555 12 18 2244.8600000000 226.6886699261 38 100 99.7894736842 False False 186 93 88 93 171 64 123 189 77 136 92 66 86 70 70 85 129 70 143 60 98 77 141 76 84 76 158 141 238 54 60 68 69 53 101 58 70 79 7782 2286.1700000000 122 7782 60 60 2284.7400000000 2288.9600000000 4.2200000000 438 4067 0.9178082191 69 146 2286.2100000000 692.1860991471 60 100 3385.4666666666 False False 3298 2052 2958 2902 4878 4101 5579 2513 2125 3766 7611 4701 2501 1298 3562 2840 6206 6240 1660 600 5566 3100 4041 2114 2382 2105 7292 2823 4409 783 5141 6528 5143 1379 2098 2579 6693 6327 6924 2969 935 2422 2409 3364 457 2598 4799 2374 1475 711 1376 1221 4063 1484 1983 6729 2059 4201 580 6101 7783 2291.4700000000 122 7783 49 49 2290.5400000000 2293.2100000000 2.6700000000 438 4235 35.0000000000 1 1 2291.4700000000 245.4693877551 49 100 245.4693877551 False False 205 97 100 103 57 201 148 445 92 88 123 904 336 77 127 105 296 417 233 89 180 116 88 74 541 109 202 205 448 246 77 78 405 824 992 113 55 99 98 117 97 354 86 63 250 558 127 185 998 7784 2621.6400000000 122 7784 98 80 2619.2800000000 2624.4600000000 5.1800000000 531 5104 83.0000000000 1 1 2621.6400000000 263.4750000000 80 100 263.4750000000 False False 205 198 101 322 207 329 352 360 265 375 272 263 236 284 127 148 412 415 314 241 114 352 351 404 423 100 189 170 105 418 255 402 135 323 122 370 241 402 66 411 356 389 126 304 272 391 354 405 454 198 229 69 861 170 277 85 81 93 173 325 364 320 313 232 122 164 131 84 158 246 399 247 239 159 337 112 300 411 275 74 7785 2799.8600000000 122 7785 37 31 2799.0900000000 2801.3700000000 2.2800000000 578 9436 1.0000000000 1 1 2799.8600000000 73.0645161290 31 60 73.0645161290 False False 69 82 76 80 68 83 81 55 68 63 79 76 64 62 61 56 66 66 94 67 71 84 88 98 65 65 52 70 91 90 75 7786 3200.1900000000 122 7786 14 11 3199.1400000000 3201.3500000000 2.2100000000 663 9435 1.0000000000 1 1 3200.1900000000 69.1818181818 11 33 69.1818181818 False False 72 87 57 73 66 60 77 61 72 67 69 7787 3599.8100000000 122 7787 14 12 3599.1000000000 3600.5800000000 1.4800000000 769 5663 0.1351351351 28 37 3600.0000000000 157.1967437078 12 33 85.5000000000 False False 73 129 104 54 67 76 99 71 109 114 66 64 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 7788 1031.4100000000 123 7788 95 94 1030.9800000000 1031.8400000000 0.8600000000 15 5 0.9473684210 18 19 1031.4200000000 136.9428884653 94 100 405.0851063829 False False 434 379 552 294 424 675 511 593 642 302 239 474 414 510 321 421 483 364 470 600 533 329 373 484 440 178 287 593 471 366 383 204 331 537 322 590 608 391 298 384 703 524 450 291 367 309 199 144 316 539 406 185 213 671 583 460 405 408 373 132 325 591 459 410 254 294 539 116 423 518 702 351 155 430 341 402 292 281 321 333 180 514 532 223 539 331 468 607 425 190 227 678 408 337 7789 1060.5900000000 123 7789 5 5 1060.5100000000 1060.9000000000 0.3900000000 21 37 12.0000000000 1 1 1060.5900000000 511.6000000000 5 100 511.6000000000 False False 499 463 546 389 661 7790 1084.7000000000 123 7790 59 52 1083.7600000000 1085.5600000000 1.8000000000 27 9437 1.0000000000 1 1 1084.7000000000 75.0769230769 52 100 75.0769230769 False False 60 76 64 60 66 55 90 84 72 89 67 66 120 107 79 70 103 58 52 85 71 69 78 104 80 60 78 73 55 54 77 102 63 89 82 65 96 85 68 67 70 70 81 88 62 71 75 58 68 63 101 58 7791 1089.1000000000 123 7791 82 79 1087.9700000000 1090.9300000000 2.9600000000 27 64 1.5000000000 2 2 1089.1000000000 100.0000000000 79 100 126.9873417721 False False 101 109 79 97 92 218 150 245 201 93 186 95 116 163 151 135 204 241 170 63 167 222 146 202 99 82 99 168 78 110 96 76 123 115 203 174 90 65 82 155 90 123 72 114 140 180 195 117 85 78 104 144 90 79 71 87 176 86 157 200 95 113 122 117 76 101 77 133 159 159 192 109 120 91 73 60 165 101 120 7792 1140.8400000000 123 7792 5 5 1140.1700000000 1141.4300000000 1.2600000000 38 106 1.0000000000 34 43 1140.7500000000 192.5109339396 5 100 803.4000000000 False False 958 683 803 201 1372 7793 1170.1000000000 123 7793 14 11 1169.0900000000 1171.1900000000 2.1000000000 46 9432 1.0000000000 1 1 1170.1000000000 74.7272727272 11 83 74.7272727272 False False 64 78 59 65 71 53 95 94 103 77 63 7794 1253.7400000000 123 7794 22 21 1252.7000000000 1254.3300000000 1.6300000000 71 197 0.5714285714 5 7 1253.5700000000 109.8604637316 21 100 85.3333333333 False False 61 98 116 77 65 60 142 71 91 74 117 130 52 65 122 63 79 58 87 92 72 7795 1259.5300000000 123 7795 6 6 1258.8700000000 1259.5700000000 0.7000000000 72 5976 0.2941176470 9 17 1259.3400000000 105.8968455762 6 80 86.0000000000 False False 105 99 51 66 68 127 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 87daec85-6f71-4239-8d48-5590da42ce45 Phosphoric acid (3TMS) A129001 101 C9H27O4PSi3 10497-05-9 True False False 1 7796 1263.1700000000 123 7796 89 88 1262.8000000000 1263.8500000000 1.0500000000 73 5350 0.7368421052 29 38 1263.1300000000 310.1173159416 88 100 725.3863636363 False False 1112 453 519 273 351 843 337 747 616 261 1643 583 603 961 509 298 340 386 977 2197 613 614 763 1852 659 355 1870 427 223 373 141 1147 888 170 467 810 1001 752 471 1281 606 605 556 633 1824 2081 987 723 523 398 1958 1051 1084 433 1007 234 278 647 387 172 388 362 420 336 453 1977 354 600 371 647 776 571 150 821 271 1504 254 212 1219 179 652 779 1308 1709 476 1226 454 292 7797 1281.2600000000 123 7797 8 6 1280.9400000000 1281.5900000000 0.6500000000 79 9434 1.0000000000 1 1 1281.2600000000 64.1666666666 6 33 64.1666666666 False False 66 75 55 73 57 59 7798 1323.7600000000 123 7798 15 13 1323.3800000000 1324.9700000000 1.5900000000 97 9433 1.0000000000 1 1 1323.7600000000 73.0000000000 13 50 73.0000000000 False False 72 74 72 73 65 74 94 87 54 81 56 66 81 7799 1335.5900000000 123 7799 5 5 1335.3200000000 1335.8000000000 0.4800000000 103 424 30.0000000000 1 1 1335.5900000000 169.2000000000 5 100 169.2000000000 False False 241 166 156 115 168 7800 1349.5700000000 123 7800 22 21 1348.7800000000 1350.2300000000 1.4500000000 111 6063 0.6666666666 4 6 1349.5600000000 106.7559570310 21 67 68.9047619047 False False 57 78 65 54 83 53 59 59 68 61 67 106 93 61 74 56 53 100 50 74 76 7801 1373.1800000000 123 7801 44 39 1372.5800000000 1374.2300000000 1.6500000000 118 8471 0.6666666666 2 3 1373.1800000000 132.8702865039 39 83 75.2820512820 False False 70 61 59 86 79 80 75 70 69 65 65 60 71 102 61 87 85 59 110 89 73 53 121 68 57 60 87 97 78 60 52 68 124 61 65 77 61 100 71 7802 1463.2800000000 123 7802 29 27 1462.7900000000 1464.1800000000 1.3900000000 150 600 18.5000000000 1 2 1463.2500000000 171.3323513999 27 100 189.8888888888 False False 443 159 122 545 551 97 238 89 117 64 228 135 109 104 95 212 87 104 109 66 97 105 235 185 168 331 332 7803 1477.4800000000 123 7803 50 46 1476.6900000000 1478.3400000000 1.6500000000 156 771 2.5000000000 1 2 1477.5100000000 118.7099469238 46 100 120.1086956521 False False 154 101 93 167 108 168 221 94 90 236 89 155 69 66 103 91 132 133 139 91 58 87 119 184 91 116 66 96 101 77 97 106 94 247 128 66 146 152 137 133 150 190 113 130 61 80 7804 1500.0000000000 123 7804 15 15 1499.4500000000 1500.3000000000 0.8500000000 162 9431 1.0000000000 1 1 1500.0000000000 66.8000000000 15 67 66.8000000000 False False 118 64 57 65 59 68 57 76 67 65 61 63 59 57 66 7805 1524.5600000000 123 7805 6 5 1524.4200000000 1524.8100000000 0.3900000000 170 7390 0.3333333333 4 6 1524.5900000000 100.0000000000 5 100 268.4000000000 False False 290 575 95 218 164 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 7806 1568.1800000000 123 7806 53 49 1567.4200000000 1568.6800000000 1.2600000000 189 836 0.1351351351 16 37 1568.1200000000 495.3987740366 49 100 180.4285714285 False False 282 126 88 250 97 142 219 109 236 301 63 182 382 68 156 66 279 117 64 273 250 117 343 187 128 67 356 172 134 239 166 67 112 490 91 105 132 175 104 393 150 63 122 157 259 154 91 224 293 7807 1601.4700000000 123 7807 29 26 1600.5600000000 1602.6100000000 2.0500000000 206 933 0.2500000000 13 24 1601.6000000000 477.0617278388 26 100 264.5000000000 False False 75 80 333 294 115 395 113 360 508 127 192 94 623 102 177 545 357 577 285 572 51 129 81 161 248 283 7808 1612.1200000000 123 7808 5 5 1611.9600000000 1612.8000000000 0.8400000000 210 9408 1.0000000000 1 1 1612.1200000000 70.4000000000 5 67 70.4000000000 False False 60 65 71 69 87 7809 1629.5100000000 123 7809 27 27 1628.7200000000 1630.0900000000 1.3700000000 220 1283 19.6666666666 3 3 1629.2700000000 100.0000000000 27 100 353.4814814814 False False 341 69 416 486 204 582 475 177 567 72 192 114 704 378 99 650 481 452 679 123 523 408 277 205 117 685 68 7810 1632.4500000000 123 7810 41 37 1631.6300000000 1633.1200000000 1.4900000000 221 9409 1.0000000000 1 1 1632.4500000000 82.8108108108 37 67 82.8108108108 False False 76 97 79 95 56 87 82 88 137 99 68 64 113 77 102 73 74 89 67 102 73 56 77 93 70 61 87 92 114 56 95 88 70 81 70 68 88 7811 1645.3400000000 123 7811 16 15 1644.7400000000 1645.6600000000 0.9200000000 228 1349 0.1754385964 43 57 1645.4500000000 152.8658838552 15 83 117.1333333333 False False 115 185 138 78 78 77 60 99 194 57 59 202 225 96 94 7812 1668.3200000000 123 7812 18 18 1667.2300000000 1669.5200000000 2.2900000000 236 1173 3.6666666666 2 3 1668.4200000000 102.6209665807 18 100 189.6666666666 False False 239 286 129 200 276 76 144 141 143 116 345 337 292 82 257 60 156 135 7813 1711.2800000000 123 7813 96 92 1710.7800000000 1712.5100000000 1.7300000000 251 9407 1.0000000000 1 1 1711.2800000000 195.1521739130 92 100 195.1521739130 False False 229 201 95 203 154 308 222 210 178 344 197 314 110 272 216 208 212 220 291 295 93 203 275 112 213 215 249 137 141 147 244 93 64 232 80 221 174 161 223 78 360 300 103 268 266 375 126 113 210 224 97 70 89 332 123 381 190 115 198 200 125 199 216 191 187 208 85 211 290 197 127 151 84 119 173 252 95 222 186 128 280 292 329 188 175 263 96 210 73 354 114 160 7814 1722.4000000000 123 7814 5 5 1722.0200000000 1722.9100000000 0.8900000000 256 1397 0.4000000000 60 75 1722.5800000000 218.5185406446 5 100 243.6000000000 False False 387 202 146 152 331 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 7815 1791.6400000000 123 7815 10 8 1790.5600000000 1792.7700000000 2.2100000000 280 2179 0.6533333333 7 75 1791.4600000000 2673.2907066559 8 100 19472.3750000000 False False 58 39404 63 26256 25035 56 24276 40631 7816 1799.8000000000 123 7816 28 27 1799.5100000000 1800.2200000000 0.7100000000 283 9410 1.0000000000 1 1 1799.8000000000 69.3703703703 27 83 69.3703703703 False False 71 59 57 59 62 59 101 60 61 55 59 62 70 80 57 72 82 100 56 67 72 61 63 66 71 114 77 7817 1804.7700000000 123 7817 85 82 1803.2600000000 1806.6200000000 3.3600000000 284 2051 0.8278688524 119 122 1804.6200000000 121.4484652716 82 100 425.4146341463 False False 717 714 300 1055 144 580 277 433 130 118 684 80 416 97 437 978 773 125 955 820 381 360 152 272 91 649 100 304 615 382 373 893 323 597 229 638 306 803 172 238 349 194 90 385 289 128 693 281 122 120 820 236 361 790 826 726 329 174 260 749 129 1036 94 598 764 543 448 322 212 677 828 128 118 932 779 65 635 111 247 72 85 428 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7818 1813.8600000000 123 7818 108 82 1811.7300000000 1817.8200000000 6.0900000000 287 1851 0.5865384615 94 104 1813.6900000000 169.9243726492 82 100 1157.0365853658 False False 839 541 540 1806 1842 917 2015 1132 1057 1624 2024 1599 898 1871 102 1372 1767 1204 1401 1678 714 1167 1130 1069 1232 1318 1720 410 739 1559 1775 1743 469 1678 584 1151 693 1525 412 1228 1220 1233 826 1349 2037 1964 1157 1133 1177 752 1480 53 1956 1673 1642 72 261 324 701 2185 1785 1315 2120 657 551 834 534 613 714 881 2067 113 946 1732 1410 1586 881 1370 460 1169 1336 63 7819 1840.8500000000 123 7819 5 5 1840.2200000000 1841.1300000000 0.9100000000 296 2590 0.6976744186 37 43 1840.8200000000 161.9889497740 5 100 339.4000000000 False False 698 242 207 124 426 7820 1851.6100000000 123 7820 13 13 1851.0300000000 1851.9300000000 0.9000000000 301 2496 3.4166666666 10 12 1851.2900000000 196.5801845528 13 100 143.9230769230 False False 129 90 70 208 173 241 152 193 159 119 128 93 116 7821 1860.7500000000 123 7821 13 13 1860.3400000000 1861.2000000000 0.8600000000 304 2403 14.6000000000 5 5 1860.4500000000 100.0000000000 13 100 121.3076923076 False False 133 52 52 231 162 212 109 162 119 77 98 65 105 7822 1865.8400000000 123 7822 5 5 1865.7600000000 1865.8600000000 0.1000000000 305 2355 22.0000000000 2 2 1865.8800000000 100.0000000000 5 100 268.2000000000 False False 303 306 142 224 366 7823 1874.0400000000 123 7823 5 5 1873.9000000000 1874.2700000000 0.3700000000 308 3173 0.7380952380 11 42 1874.0400000000 735.1921756534 5 100 1678.6000000000 False False 2164 1722 1167 776 2564 7824 1877.3600000000 123 7824 14 14 1876.3700000000 1877.8100000000 1.4400000000 308 3170 0.8888888888 4 9 1877.3600000000 218.8237976912 14 100 123.0000000000 False False 104 101 61 58 219 189 183 153 151 104 75 137 85 102 7825 1881.8300000000 123 7825 9 9 1881.5600000000 1882.3200000000 0.7600000000 311 3073 1.6666666666 4 6 1882.1000000000 122.4508256419 9 83 112.4444444444 False False 88 135 81 114 137 166 86 82 123 7826 1900.0000000000 123 7826 90 84 1899.2400000000 1900.4400000000 1.2000000000 314 9405 1.0000000000 1 2 1900.0000000000 103.5931954414 84 100 101.7380952380 False False 107 78 95 88 117 110 148 129 129 120 103 156 68 119 125 91 154 143 88 80 163 98 84 82 96 126 84 141 67 82 94 109 82 94 81 133 129 96 103 102 132 91 85 86 75 116 93 134 97 96 73 64 91 107 96 85 93 96 72 120 149 116 72 108 80 60 77 103 65 80 98 93 104 140 122 86 89 116 75 87 70 170 105 85 7827 1932.6400000000 123 7827 11 9 1931.9800000000 1933.2300000000 1.2500000000 323 2969 0.2000000000 20 20 1932.6400000000 100.0000000000 9 50 67.2222222222 False False 61 90 53 82 71 62 64 58 64 7828 1937.3200000000 123 7828 20 17 1936.8100000000 1938.0200000000 1.2100000000 326 2853 0.3333333333 10 12 1937.2400000000 114.8003345557 17 83 138.4117647058 False False 150 206 255 106 113 220 53 78 62 282 85 143 69 112 198 96 125 7829 1940.2200000000 123 7829 76 70 1938.7900000000 1940.9100000000 2.1200000000 326 2917 5.0000000000 1 1 1940.2200000000 291.6857142857 70 100 291.6857142857 False False 83 76 76 190 194 142 256 428 130 297 257 214 134 256 65 376 491 150 84 118 312 420 675 819 134 65 92 841 125 666 384 60 1298 573 62 723 416 469 139 542 259 236 807 472 539 344 199 61 605 64 80 142 350 119 220 66 202 88 175 76 260 185 79 104 382 88 290 73 627 394 0c1bff2d-2cf7-4fc1-9f76-3268c2c7f783 Cinnamic acid, 4-hydroxy-, trans- Acid (Phenylpropanoic) M000117 101 E- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ 501-98-4 ChEBI:32374 C00811 4-Coumarate 1ef40969-7c28-45f0-b509-5b0dd56a5191 Cinnamic acid, 4-hydroxy-, trans- (2TMS) A195001 101 C15H24O3Si2 True False False 1 7830 1944.2600000000 123 7830 7 6 1943.9500000000 1944.9400000000 0.9900000000 327 3001 0.5263157894 18 19 1945.3500000000 118.9581587632 6 100 141.3333333333 False False 63 177 130 111 119 248 7831 1947.0300000000 123 7831 7 7 1946.6200000000 1947.6000000000 0.9800000000 327 9404 1.0000000000 1 1 1947.0300000000 77.4285714285 7 67 77.4285714285 False False 81 92 80 67 84 70 68 7832 1997.4400000000 123 7832 14 12 1997.0300000000 1998.1900000000 1.1600000000 341 3884 4.0000000000 1 1 1997.4400000000 73.1666666666 12 100 73.1666666666 False False 61 100 91 66 68 83 78 79 60 60 57 75 7833 2013.8200000000 123 7833 16 13 2012.3500000000 2015.3000000000 2.9500000000 347 5472 1.0000000000 3 3 2013.8200000000 118.1161941473 13 100 108.6923076923 False False 74 77 57 287 55 65 85 90 58 96 86 311 72 7834 2045.4700000000 123 7834 39 33 2044.6000000000 2046.9000000000 2.3000000000 359 9406 1.0000000000 1 1 2045.4700000000 77.8787878787 33 80 77.8787878787 False False 82 70 72 77 146 86 60 58 69 78 74 87 99 65 66 52 99 113 91 95 58 64 86 55 78 92 56 60 59 86 87 83 67 7835 2079.1300000000 123 7835 82 80 2078.1500000000 2080.6000000000 2.4500000000 374 3509 10.0000000000 2 2 2079.1100000000 100.0000000000 80 100 284.0125000000 False False 162 90 432 149 640 890 190 246 811 569 201 247 150 115 786 164 247 293 215 240 88 282 198 283 513 317 125 63 341 582 193 317 194 337 103 199 75 482 117 214 302 379 176 84 163 833 131 317 255 331 128 183 111 174 206 51 418 105 124 75 860 187 742 620 89 168 125 190 154 147 250 685 302 56 108 225 87 123 331 866 7836 2142.4100000000 123 7836 65 64 2141.3000000000 2144.4600000000 3.1600000000 395 4353 59.5000000000 2 2 2142.4300000000 100.0000000000 64 100 399.8437500000 False False 87 518 61 782 60 154 413 277 133 1066 134 154 687 929 284 101 700 185 271 1114 222 495 91 121 1051 866 791 63 130 535 1265 686 851 943 297 150 401 123 662 237 255 316 714 258 679 732 873 68 64 681 163 110 127 216 549 86 147 87 56 569 162 94 295 199 7837 2200.0000000000 123 7837 100 89 2199.3200000000 2201.0000000000 1.6800000000 411 5532 0.3750000000 4 8 2200.0000000000 300.4854005355 89 100 138.2808988764 False False 151 158 61 88 77 249 166 182 215 152 102 247 72 187 114 162 177 168 206 221 154 112 174 144 138 118 132 157 100 166 82 99 131 63 137 119 96 122 116 230 218 112 113 161 223 104 66 135 142 120 72 162 179 216 148 125 115 120 169 127 116 84 156 130 98 189 211 155 74 92 118 96 126 159 105 72 136 161 199 183 119 123 122 78 84 86 243 139 81 7838 2244.4500000000 123 7838 90 79 2241.5800000000 2245.6300000000 4.0500000000 427 4020 3.0000000000 1 1 2244.4500000000 173.4177215189 79 100 173.4177215189 False False 112 154 124 450 70 150 77 261 221 195 120 376 120 80 158 112 266 398 192 147 320 114 237 152 240 98 132 202 124 86 208 339 200 89 143 98 287 154 156 89 230 144 93 94 209 99 353 176 157 177 201 89 74 397 310 515 135 79 60 131 170 186 142 169 142 146 86 90 93 117 129 157 158 247 149 79 107 186 173 7839 2286.2000000000 123 7839 60 60 2284.3300000000 2288.6700000000 4.3400000000 438 4067 0.9178082191 135 146 2286.2100000000 165.4490614674 60 100 795.8500000000 False False 822 506 710 683 1149 948 1239 616 536 864 1570 1028 620 331 859 663 1386 1588 409 146 1244 775 851 520 589 510 1545 705 1006 239 1159 1382 1177 339 537 627 1560 1643 1413 707 234 630 557 805 98 640 1126 584 377 188 333 319 1030 383 479 1396 482 1002 121 1766 7840 2291.7800000000 123 7840 28 28 2290.6800000000 2293.0600000000 2.3800000000 438 4220 24.0000000000 1 1 2291.7800000000 159.5714285714 28 100 159.5714285714 False False 71 57 94 62 193 358 139 133 177 78 121 75 253 98 220 116 58 167 357 422 65 57 69 163 107 257 70 431 7841 2359.5600000000 123 7841 41 33 2358.2200000000 2360.8700000000 2.6500000000 463 4782 1.3333333333 3 3 2359.5600000000 100.0000000000 33 100 78.6060606060 False False 72 83 71 74 61 74 97 81 73 80 91 72 70 132 70 71 82 93 81 60 62 98 149 57 57 72 72 57 55 70 78 59 120 7842 2457.9600000000 123 7842 5 5 2457.6300000000 2458.3700000000 0.7400000000 492 9417 1.0000000000 1 1 2457.9600000000 139.6000000000 5 100 139.6000000000 False False 75 133 128 91 271 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 7843 2621.2300000000 123 7843 91 88 2619.1600000000 2623.0400000000 3.8800000000 531 5012 0.6558441558 147 154 2621.2200000000 219.1392218572 88 100 594.9772727272 False False 553 520 293 933 572 851 791 865 688 102 907 518 752 600 817 331 371 844 921 789 599 289 917 915 989 65 835 317 572 446 53 272 1036 137 613 998 318 854 329 868 602 894 198 958 885 798 335 808 697 782 731 925 972 513 696 205 940 443 810 257 226 265 442 820 922 834 851 584 322 440 362 261 88 431 62 676 884 129 637 596 451 832 327 831 162 973 854 207 7844 2624.4800000000 123 7844 9 9 2623.8800000000 2625.0200000000 1.1400000000 532 9415 1.0000000000 1 1 2624.4800000000 711.0000000000 9 83 711.0000000000 False False 898 258 759 775 785 848 735 635 706 7845 2788.4500000000 123 7845 19 13 2786.8100000000 2788.8200000000 2.0100000000 576 9416 1.0000000000 1 1 2788.4500000000 81.0000000000 13 40 81.0000000000 False False 60 68 100 82 138 67 61 73 93 71 101 70 69 7846 2790.0600000000 123 7846 6 6 2789.6400000000 2790.4500000000 0.8100000000 576 9414 1.0000000000 1 1 2790.0600000000 59.1666666666 6 33 59.1666666666 False False 50 54 72 63 57 59 7847 2800.0000000000 123 7847 109 88 2797.8500000000 2801.6600000000 3.8100000000 578 5698 0.3750000000 4 8 2800.0000000000 146.4424367905 88 100 132.7386363636 False False 140 109 92 84 232 192 186 183 187 63 242 80 194 132 153 156 117 203 203 176 115 166 149 109 129 112 163 66 208 155 60 108 158 107 89 102 89 250 183 122 125 139 243 89 92 104 95 102 70 236 187 157 246 124 75 106 66 78 91 94 122 123 97 123 156 184 138 77 107 109 83 99 115 86 88 146 157 171 219 81 118 105 86 85 72 218 119 114 7848 2852.3100000000 123 7848 13 11 2851.8000000000 2852.9800000000 1.1800000000 589 6157 3.0000000000 1 1 2852.3100000000 97.2727272727 11 100 97.2727272727 False False 72 97 86 82 175 151 107 87 86 64 63 7849 3200.0000000000 123 7849 71 60 3198.4000000000 3202.1300000000 3.7300000000 663 5642 0.1304347826 7 23 3200.0000000000 258.9815094598 60 83 113.2000000000 False False 158 233 94 81 110 185 184 65 67 134 130 82 74 78 164 120 111 169 118 127 113 172 68 61 64 115 59 60 197 173 90 220 111 68 97 152 98 237 64 96 67 92 117 59 75 66 105 80 99 64 79 61 137 57 160 210 103 82 210 70 7850 3600.0000000000 123 7850 49 43 3598.8400000000 3601.3600000000 2.5200000000 769 5667 2.0000000000 2 2 3600.1000000000 104.5488868548 43 83 138.7441860465 False False 167 58 388 79 64 312 148 77 157 64 55 133 107 95 181 141 213 134 165 71 100 75 290 170 300 72 77 141 110 330 86 164 58 60 79 72 60 117 121 204 97 159 215 7851 1014.4200000000 124 7851 33 30 1013.4000000000 1015.5400000000 2.1400000000 10 9420 1.0000000000 1 1 1014.4200000000 74.6000000000 30 67 74.6000000000 False False 70 81 62 89 70 63 71 87 112 58 69 66 57 90 88 62 67 70 63 68 83 65 79 84 73 58 103 66 65 99 7852 1031.2100000000 124 7852 95 94 1030.7400000000 1031.7200000000 0.9800000000 15 6 0.3750000000 4 8 1031.1200000000 185.3515117548 94 100 389.9468085106 False False 395 385 482 314 396 533 439 469 560 267 323 493 354 452 312 363 427 445 452 616 485 322 436 395 396 177 352 500 469 394 411 177 303 527 286 555 512 400 297 339 631 446 409 352 390 278 185 150 336 552 347 174 246 600 511 355 340 412 429 141 329 453 436 371 347 309 501 142 406 470 492 418 148 435 392 437 379 402 330 410 191 443 700 188 477 334 409 580 421 262 239 609 357 344 7853 1060.7100000000 124 7853 5 5 1060.5100000000 1060.8100000000 0.3000000000 21 9419 1.0000000000 1 1 1060.7100000000 1379.6000000000 5 100 1379.6000000000 False False 1194 1225 1418 1198 1863 7854 1089.1800000000 124 7854 18 16 1087.8100000000 1090.6300000000 2.8200000000 27 9418 1.0000000000 1 1 1089.1800000000 84.0000000000 16 67 84.0000000000 False False 73 59 58 70 66 107 168 88 182 65 62 65 59 102 64 56 7855 1140.7500000000 124 7855 5 5 1140.1700000000 1141.3800000000 1.2100000000 38 106 1.0000000000 17 43 1140.7500000000 432.5608829534 5 100 1796.0000000000 False False 2181 1474 1814 468 3043 7856 1161.8600000000 124 7856 19 17 1160.6100000000 1162.6000000000 1.9900000000 42 9412 1.0000000000 1 1 1161.8600000000 69.1176470588 17 50 69.1176470588 False False 62 57 56 89 65 78 63 58 70 119 62 72 59 73 55 72 65 7857 1178.2000000000 124 7857 34 31 1177.1600000000 1179.4800000000 2.3200000000 49 114 0.7333333333 21 30 1178.2800000000 908.4350995626 31 100 511.8709677419 False False 873 82 498 879 155 840 329 108 146 580 706 724 614 97 1064 998 853 851 672 84 943 674 333 274 56 642 978 141 410 171 93 7858 1187.8900000000 124 7858 35 32 1186.9100000000 1188.5000000000 1.5900000000 51 9411 1.0000000000 1 1 1187.8900000000 67.1562500000 32 83 67.1562500000 False False 59 73 56 79 68 66 77 72 70 77 70 67 55 64 90 56 79 79 65 57 52 59 53 87 60 61 64 65 68 77 65 59 7859 1253.6600000000 124 7859 22 18 1253.1200000000 1254.3500000000 1.2300000000 71 188 0.6000000000 1 5 1253.6600000000 155.8865097281 18 100 84.8333333333 False False 88 123 67 84 64 113 58 111 73 91 117 82 109 67 62 55 84 79 7860 1259.4300000000 124 7860 18 18 1258.9200000000 1259.7600000000 0.8400000000 72 6000 1.3333333333 3 3 1259.4800000000 103.3572100325 18 100 78.7777777777 False False 56 56 143 70 64 62 94 52 148 58 60 76 55 56 56 84 76 152 7861 1263.3000000000 124 7861 40 37 1262.7300000000 1264.4400000000 1.7100000000 73 5368 2.0000000000 3 4 1263.2200000000 122.7900098187 37 100 100.2972972972 False False 118 77 138 83 74 173 56 75 172 181 112 63 72 76 65 110 64 55 69 160 185 79 179 80 90 94 139 59 59 53 71 114 116 64 110 149 77 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 7862 1292.7200000000 124 7862 11 11 1292.4100000000 1293.1600000000 0.7500000000 84 6012 0.5000000000 9 18 1292.7900000000 383.9971237311 11 50 231.7272727272 False False 287 222 170 59 229 464 107 69 733 80 129 7863 1296.2600000000 124 7863 37 37 1295.7400000000 1297.0800000000 1.3400000000 85 312 2.6666666666 2 3 1296.2600000000 361.6820959108 37 100 711.7837837837 False False 1584 161 84 229 745 1620 326 1506 594 159 277 1539 1145 1440 1040 234 1781 907 1257 1170 760 155 941 1167 472 561 128 1249 1056 99 81 88 100 495 710 311 165 7864 1335.6200000000 124 7864 5 5 1335.4100000000 1335.6700000000 0.2600000000 103 404 0.8923076923 50 65 1335.6200000000 220.0424114856 5 100 620.4000000000 False False 905 645 533 364 655 7865 1455.6000000000 124 7865 10 9 1455.1800000000 1456.3400000000 1.1600000000 149 9413 1.0000000000 1 1 1455.6000000000 66.8888888888 9 33 66.8888888888 False False 62 77 68 84 53 67 68 54 69 7866 1463.3200000000 124 7866 20 17 1462.9600000000 1464.0900000000 1.1300000000 150 612 23.0000000000 1 1 1463.3200000000 137.7058823529 17 100 137.7058823529 False False 247 98 69 308 331 125 148 62 122 71 54 63 117 89 93 173 171 7867 1477.6400000000 124 7867 42 38 1476.7600000000 1478.5500000000 1.7900000000 156 752 2.0000000000 1 2 1477.5400000000 101.8587391501 38 100 96.8947368421 False False 106 61 73 126 81 129 161 58 167 117 70 73 95 80 104 83 73 83 113 112 57 74 57 77 70 67 73 170 115 67 94 93 92 100 115 123 171 102 7868 1500.0000000000 124 7868 99 94 1499.5100000000 1500.3900000000 0.8800000000 162 5439 2.0000000000 1 1 1500.0000000000 176.4468085106 94 100 176.4468085106 False False 194 197 187 123 119 275 221 234 346 197 181 258 101 300 124 256 266 186 269 295 216 118 164 174 233 104 177 205 151 97 230 138 153 158 66 180 179 156 215 141 197 220 119 183 171 176 92 107 187 150 153 80 133 177 184 168 230 138 133 90 164 224 173 192 151 223 209 105 122 211 348 129 110 200 139 155 157 214 118 174 191 122 178 243 242 123 224 175 151 89 135 207 159 157 7869 1513.5800000000 124 7869 5 5 1513.5300000000 1514.0000000000 0.4700000000 166 681 26.0000000000 1 1 1513.5800000000 150.0000000000 5 100 150.0000000000 False False 275 233 83 74 85 7870 1523.3400000000 124 7870 34 25 1521.4900000000 1524.9200000000 3.4300000000 170 695 0.3076923076 7 13 1524.3800000000 982.8048414565 25 100 225.5200000000 False False 69 51 1356 73 60 69 944 105 57 393 68 59 75 75 73 88 60 66 92 67 57 57 504 1058 62 7871 1528.5400000000 124 7871 72 65 1527.4100000000 1529.1400000000 1.7300000000 171 866 1.5000000000 1 2 1528.5700000000 102.4015710998 65 100 140.8769230769 False False 125 120 143 58 152 164 128 179 135 74 137 71 83 158 103 162 235 250 97 118 196 238 133 208 156 145 106 116 136 365 160 80 74 182 289 167 74 94 117 321 124 146 151 73 114 269 131 171 64 238 87 73 74 110 107 93 132 184 179 89 81 123 77 158 60 7872 1570.8400000000 124 7872 5 5 1570.5500000000 1571.0200000000 0.4700000000 191 1057 3.3000000000 9 10 1570.8800000000 202.7292661656 5 100 329.8000000000 False False 472 241 268 224 444 7873 1583.6400000000 124 7873 26 22 1582.9000000000 1584.0600000000 1.1600000000 197 1028 4.0000000000 1 1 1583.6400000000 111.7272727272 22 100 111.7272727272 False False 111 90 111 74 163 114 119 64 159 92 122 177 99 73 131 164 178 91 101 62 91 72 7874 1602.1100000000 124 7874 14 12 1601.2700000000 1602.5100000000 1.2400000000 206 939 1.6666666666 2 3 1601.9900000000 107.7345335439 12 100 102.0000000000 False False 94 73 111 69 122 133 122 107 134 101 90 68 7875 1613.6400000000 124 7875 14 9 1613.2900000000 1614.1300000000 0.8400000000 210 6230 0.7500000000 4 4 1613.5500000000 100.0000000000 9 67 79.1111111111 False False 65 68 73 76 89 104 94 85 58 7876 1629.6800000000 124 7876 24 22 1629.0700000000 1630.0500000000 0.9800000000 220 1259 0.8400000000 125 125 1629.1000000000 100.0000000000 22 100 204.3181818181 False False 148 195 237 123 286 232 85 291 88 57 344 193 320 228 239 319 61 267 218 129 117 318 7877 1668.2500000000 124 7877 19 19 1667.1500000000 1669.6500000000 2.5000000000 236 1164 3.0000000000 6 7 1667.2500000000 139.5337837586 19 100 335.3684210526 False False 409 578 240 341 517 122 248 293 220 212 670 605 541 153 568 57 133 275 190 7878 1711.1000000000 124 7878 58 47 1710.6000000000 1712.0600000000 1.4600000000 251 8650 1.0000000000 1 2 1711.0500000000 137.8959283677 47 80 73.6382978723 False False 63 81 63 66 104 81 64 66 69 61 94 96 88 68 62 67 65 75 89 107 87 66 82 111 65 78 67 87 59 66 52 57 80 53 87 57 80 52 59 96 68 87 59 60 69 92 56 7879 1722.3800000000 124 7879 9 9 1721.8800000000 1723.0600000000 1.1800000000 256 1397 0.4000000000 50 75 1722.5800000000 430.9456199193 9 100 295.3333333333 False False 818 362 287 51 61 56 259 636 128 7880 1733.5400000000 124 7880 5 5 1733.3900000000 1733.8600000000 0.4700000000 259 1805 0.7317073170 32 41 1733.3600000000 162.8538863984 5 100 385.6000000000 False False 470 304 363 283 508 7881 1747.7700000000 124 7881 30 25 1747.1800000000 1748.3000000000 1.1200000000 265 1777 5.0000000000 1 1 1747.7700000000 92.7600000000 25 100 92.7600000000 False False 99 70 63 95 121 100 78 70 100 66 62 68 115 64 186 105 108 167 54 79 80 60 153 76 80 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 7882 1791.0200000000 124 7882 13 12 1789.6700000000 1792.0100000000 2.3400000000 280 2179 0.6533333333 8 75 1791.4600000000 2023.7608401031 12 100 17382.7500000000 False False 77 76 53469 53 34177 32514 61 71 65 89 32938 55003 7883 1800.0000000000 124 7883 94 94 1799.7000000000 1800.3300000000 0.6300000000 283 5781 1.0000000000 28 28 1800.0000000000 100.0000000000 94 100 444.4042553191 False False 407 389 312 332 295 579 630 562 666 632 413 605 412 626 329 593 585 430 745 570 499 296 484 501 526 358 555 614 342 282 463 456 309 410 252 379 384 319 447 306 594 527 355 373 413 606 413 339 436 378 360 239 374 555 557 626 465 383 361 273 285 476 436 470 276 476 418 264 378 524 684 393 314 355 366 377 365 504 297 375 629 442 547 1012 542 390 400 451 344 343 285 658 417 360 7884 1804.8100000000 124 7884 77 74 1803.7700000000 1806.7300000000 2.9600000000 284 2114 9.3333333333 3 3 1804.7600000000 100.0000000000 74 100 381.6081081081 False False 567 662 251 921 119 487 216 369 70 87 556 299 341 856 674 102 790 732 295 281 127 238 97 547 242 524 317 281 787 263 451 171 550 245 672 140 181 285 161 68 316 245 115 602 239 91 697 181 257 679 697 646 272 101 209 624 90 918 72 503 671 469 366 250 137 568 691 77 730 640 517 157 70 320 7885 1813.8700000000 124 7885 97 79 1812.4000000000 1815.9400000000 3.5400000000 287 2016 21.0000000000 1 1 1813.8700000000 386.4810126582 79 100 386.4810126582 False False 264 177 174 498 696 335 553 492 334 463 645 384 279 660 438 618 344 424 503 235 373 336 456 70 340 397 501 138 217 419 556 573 158 620 190 327 242 327 125 536 279 331 256 535 742 605 303 353 364 256 693 649 508 492 77 125 241 736 561 409 660 209 166 268 172 183 238 278 636 71 283 548 459 585 287 607 147 353 450 7886 1817.5600000000 124 7886 10 10 1817.2200000000 1817.8200000000 0.6000000000 287 2017 2.0000000000 1 1 1817.5600000000 267.4000000000 10 67 267.4000000000 False False 240 110 246 276 377 223 340 231 344 287 7887 1840.8300000000 124 7887 9 7 1840.0700000000 1841.4100000000 1.3400000000 296 2634 4.0000000000 4 7 1840.3000000000 100.0000000000 7 100 240.2857142857 False False 641 237 181 62 89 69 403 7888 1848.0600000000 124 7888 6 5 1847.6600000000 1848.3300000000 0.6700000000 301 9390 1.0000000000 1 1 1848.0600000000 160.8000000000 5 100 160.8000000000 False False 347 73 76 78 230 7889 1851.2100000000 124 7889 28 28 1850.2700000000 1851.9300000000 1.6600000000 301 2495 0.4640000000 86 125 1851.0500000000 891.1987201984 28 100 350.9642857142 False False 181 81 57 217 610 370 51 109 295 189 922 826 145 949 635 764 71 81 148 662 393 528 96 231 440 176 542 58 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 7890 1860.6700000000 124 7890 30 30 1859.4200000000 1861.1400000000 1.7200000000 304 2385 0.4844720496 108 161 1860.5200000000 741.3095752567 30 100 402.1000000000 False False 214 76 245 197 746 365 109 354 214 186 123 1109 931 165 63 1084 718 920 64 78 176 758 511 598 183 249 301 525 158 643 7891 1865.9800000000 124 7891 10 8 1865.6300000000 1867.6700000000 2.0400000000 305 2317 13.5000000000 6 6 1865.9000000000 100.0000000000 8 100 138.6250000000 False False 70 207 200 109 75 142 245 61 7892 1874.1500000000 124 7892 5 5 1873.9600000000 1874.3300000000 0.3700000000 308 3173 0.7380952380 29 42 1874.0400000000 347.4563695678 5 100 795.0000000000 False False 1026 825 569 352 1203 7893 1877.1300000000 124 7893 20 19 1876.2600000000 1877.8100000000 1.5500000000 308 3240 5.0000000000 5 7 1877.1300000000 201.8831262985 19 100 223.4210526315 False False 73 110 278 147 114 90 459 384 499 358 298 60 255 133 302 126 223 85 251 7894 1882.1100000000 124 7894 7 7 1881.4900000000 1882.4400000000 0.9500000000 311 9391 1.0000000000 1 1 1882.1100000000 90.5714285714 7 83 90.5714285714 False False 137 59 71 92 111 68 96 7895 1893.6800000000 124 7895 6 6 1893.2500000000 1894.0700000000 0.8200000000 313 3295 3.0000000000 2 3 1893.6800000000 102.3943279220 6 33 104.1666666666 False False 91 64 68 63 208 131 7896 1900.0000000000 124 7896 94 94 1899.6700000000 1900.2400000000 0.5700000000 314 5485 0.9500000000 33 40 1900.0000000000 236.5448514091 94 100 762.9787234042 False False 768 733 456 643 524 1017 1081 1055 1141 1052 657 1026 711 1130 588 914 1046 735 1265 1166 855 552 915 842 1020 555 845 938 579 401 855 592 514 847 381 705 782 616 800 481 1064 917 657 641 912 981 655 480 682 751 587 271 564 927 1048 1115 810 696 640 378 535 867 714 793 496 783 761 394 639 938 1288 655 495 739 612 618 642 806 425 676 911 799 891 1335 900 596 810 874 584 582 453 1231 726 593 7897 1909.1800000000 124 7897 5 5 1908.8200000000 1909.7000000000 0.8800000000 315 3384 0.4444444444 35 36 1909.2200000000 133.4920791413 5 100 159.0000000000 False False 206 267 106 73 143 7898 1920.7000000000 124 7898 6 5 1919.9500000000 1921.0400000000 1.0900000000 316 9393 1.0000000000 1 1 1920.7000000000 101.6000000000 5 33 101.6000000000 False False 93 57 146 53 159 7899 1932.2800000000 124 7899 5 5 1932.0000000000 1932.7200000000 0.7200000000 323 9392 1.0000000000 1 1 1932.2800000000 68.6000000000 5 17 68.6000000000 False False 74 66 65 61 77 7900 1940.3400000000 124 7900 40 40 1939.1600000000 1940.9900000000 1.8300000000 326 2904 1.3333333333 2 3 1940.3400000000 100.0000000000 40 100 138.2000000000 False False 149 70 111 103 133 77 63 76 148 190 145 126 171 93 237 246 195 140 378 179 214 168 98 154 65 81 225 137 181 82 88 175 96 75 78 60 129 138 153 101 7901 1944.5200000000 124 7901 16 15 1944.0500000000 1945.5000000000 1.4500000000 327 3004 0.2692307692 11 26 1946.5800000000 340.0076003795 15 100 176.6000000000 False False 70 52 111 105 487 73 412 233 58 84 61 62 117 230 494 7902 1997.5600000000 124 7902 5 5 1996.7700000000 1997.9600000000 1.1900000000 341 9394 1.0000000000 1 1 1997.5600000000 57.4000000000 5 17 57.4000000000 False False 50 66 61 56 54 7903 2079.0900000000 124 7903 74 71 2077.7700000000 2080.4400000000 2.6700000000 374 3518 8.0000000000 1 1 2079.0900000000 315.5774647887 71 100 315.5774647887 False False 88 54 664 129 1002 1412 118 183 1420 329 146 170 92 88 1169 113 158 197 143 175 179 125 323 298 150 87 472 321 120 227 118 197 68 138 280 92 255 183 241 117 82 143 1539 74 207 152 155 97 117 110 151 662 70 85 1422 120 1229 1029 68 57 114 103 111 156 367 183 170 63 108 196 1425 7904 2142.3400000000 124 7904 67 65 2141.3700000000 2144.5800000000 3.2100000000 395 4300 0.9328859060 141 149 2142.3100000000 515.9387192688 65 100 515.6307692307 False False 83 626 114 1104 101 227 531 357 169 1327 172 89 224 895 1208 371 138 881 296 332 1502 312 613 118 165 1401 1110 1075 64 187 690 1788 883 1078 1227 362 163 62 519 135 808 315 304 393 899 358 848 920 1137 101 82 854 227 145 174 245 742 112 231 137 746 239 137 377 286 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 7905 2200.0000000000 124 7905 94 94 2199.7600000000 2200.4300000000 0.6700000000 411 5530 1.0000000000 32 47 2200.0000000000 354.0995333101 94 100 923.5638297872 False False 927 1033 503 702 501 1478 1110 1272 1567 1172 684 1687 629 1359 766 1096 1409 1018 1515 1443 1130 665 1144 1016 1129 657 886 1183 728 459 1196 639 618 968 397 900 779 660 922 704 1580 1401 733 746 972 1388 669 505 873 970 664 337 732 1121 1170 1480 1142 786 696 364 677 1105 926 871 621 1095 993 343 660 1241 1581 945 513 842 732 742 759 1075 411 820 849 927 959 1516 1250 645 1002 865 668 631 524 1582 877 588 7906 2225.0400000000 124 7906 44 42 2224.0800000000 2225.6000000000 1.5200000000 420 4485 0.2777777777 2 18 2224.8900000000 184.7032109133 42 100 116.4047619047 False False 88 76 116 64 92 131 108 53 70 117 212 93 88 130 167 147 125 108 61 74 227 102 97 125 178 134 154 182 234 82 90 64 103 89 119 85 98 77 160 68 87 214 7907 2231.7200000000 124 7907 13 12 2231.0700000000 2232.3500000000 1.2800000000 423 4477 0.6666666666 6 6 2231.8100000000 106.8266195627 12 83 74.5000000000 False False 95 53 57 71 59 63 68 68 70 120 73 97 7908 2244.8600000000 124 7908 38 31 2243.6300000000 2246.9100000000 3.2800000000 427 3991 0.6666666666 1 6 2244.7300000000 154.1002392625 31 100 99.9677419354 False False 159 85 99 199 115 104 153 86 122 83 80 55 69 64 95 77 111 62 69 105 67 64 105 103 173 62 61 280 52 82 58 7909 2286.2800000000 124 7909 60 60 2284.4700000000 2289.1000000000 4.6300000000 438 4067 0.9178082191 74 146 2286.2100000000 613.5947570469 60 100 2984.3166666666 False False 2919 1801 2634 2569 4210 3530 4465 2203 1968 3269 5952 4064 2199 1162 3128 2477 5658 5964 1483 529 4790 2758 3528 1821 2134 1888 6087 2490 3925 709 4437 5820 4388 1250 1832 2279 5355 6050 6619 2546 871 2195 2152 2967 420 2247 4154 2024 1280 697 1258 1121 3604 1332 1773 5656 1776 3749 538 6355 7910 2291.2400000000 124 7910 60 59 2290.4000000000 2293.2100000000 2.8100000000 438 4062 0.8023255813 48 86 2291.2600000000 2391.4653680379 59 100 732.8644067796 False False 678 314 372 426 761 556 1468 337 284 476 3008 1066 321 157 494 381 1123 1449 196 94 811 413 669 473 333 292 1820 378 656 121 791 1756 904 198 272 348 1425 2569 3319 386 151 333 353 448 349 1208 314 219 107 193 146 893 187 283 1782 449 641 103 3185 7911 2302.8200000000 124 7911 11 10 2301.6000000000 2304.2800000000 2.6800000000 440 4687 2.0000000000 1 1 2302.8200000000 80.9000000000 10 100 80.9000000000 False False 87 71 77 56 83 83 59 87 68 138 7912 2621.3700000000 124 7912 99 85 2619.1600000000 2624.7100000000 5.5500000000 531 5078 39.0000000000 2 2 2621.4700000000 100.0000000000 85 100 372.9647058823 False False 342 319 176 369 329 499 502 484 437 87 521 380 453 395 504 202 220 497 599 486 393 178 494 522 597 579 195 284 281 160 560 91 390 634 199 501 201 542 356 583 106 544 557 600 215 514 399 563 579 545 583 305 392 129 508 267 473 140 144 152 259 477 532 492 530 340 231 230 199 151 57 212 381 584 100 414 397 271 503 177 548 98 637 498 128 7913 2800.0000000000 124 7913 94 94 2799.5700000000 2800.5700000000 1.0000000000 578 5699 0.9534883720 29 43 2800.0000000000 239.8883143863 94 100 584.2553191489 False False 693 507 305 434 174 963 900 827 844 889 325 1120 417 880 501 697 804 536 920 964 824 485 809 605 598 530 498 801 275 242 943 411 353 436 248 612 448 337 511 407 1058 941 496 569 604 985 458 386 520 464 409 249 542 884 687 1031 634 441 539 328 449 697 487 557 271 652 526 267 528 718 941 608 342 546 418 475 532 580 215 409 467 653 673 966 960 525 576 519 379 384 312 1014 596 380 7914 2833.2000000000 124 7914 6 5 2832.3800000000 2833.5300000000 1.1500000000 585 5188 121.0000000000 1 1 2833.2000000000 127.0000000000 5 100 127.0000000000 False False 118 84 96 59 278 7915 3200.0000000000 124 7915 102 94 3198.2900000000 3201.8600000000 3.5700000000 663 5641 0.7878787878 27 33 3200.0000000000 151.8263817213 94 100 336.2446808510 False False 537 145 155 151 71 842 475 335 360 719 71 837 276 348 436 459 319 270 362 676 532 375 651 507 212 504 264 541 59 84 728 271 245 127 183 451 126 94 238 259 808 695 194 325 289 771 327 175 235 160 206 202 374 589 425 848 261 207 345 261 323 471 115 279 75 285 254 198 309 244 417 387 160 321 250 202 273 193 103 148 119 399 201 604 751 357 247 205 137 80 160 785 410 153 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 7916 3600.0000000000 124 7916 99 86 3599.0300000000 3601.4100000000 2.3800000000 769 5661 0.8461538461 24 26 3600.0000000000 351.3203523481 86 100 288.5697674418 False False 513 107 119 99 1134 265 171 177 1078 525 256 143 431 262 169 131 166 416 412 326 565 517 114 717 53 406 550 205 234 57 123 343 74 72 128 223 990 624 149 216 115 1143 295 124 93 69 134 192 284 404 355 1060 160 122 224 218 274 644 64 162 146 131 154 262 100 219 219 96 164 138 185 98 101 64 79 384 114 500 669 273 120 107 83 548 389 78 7917 990.1100000000 125 7917 35 31 989.2600000000 991.1400000000 1.8800000000 1 9403 1.0000000000 1 2 990.0300000000 100.0000000000 31 67 84.6774193548 False False 63 77 72 105 63 66 112 111 81 81 94 74 103 64 74 104 124 63 69 67 103 58 73 137 83 127 66 66 87 85 73 7918 1031.1400000000 125 7918 96 81 1030.3700000000 1031.9200000000 1.5500000000 15 9401 1.0000000000 1 1 1031.1400000000 108.8518518518 81 100 108.8518518518 False False 94 100 145 70 107 110 138 104 139 66 90 139 93 103 87 68 87 125 117 160 112 93 108 111 99 102 126 128 116 111 64 92 127 130 131 99 66 176 112 128 93 102 91 138 84 57 166 160 101 75 100 67 111 138 123 105 103 88 115 101 132 102 130 108 92 97 67 112 91 64 127 212 121 96 100 165 108 71 123 98 110 7919 1044.5200000000 125 7919 12 5 1043.3000000000 1046.5200000000 3.2200000000 20 9402 1.0000000000 1 1 1044.5200000000 148.8000000000 5 100 148.8000000000 False False 94 276 223 66 85 7920 1060.7000000000 125 7920 5 5 1060.4900000000 1060.9000000000 0.4100000000 21 32 1.0000000000 1 2 1062.7900000000 4469.4225684653 5 100 3831.2000000000 False False 3742 3385 3978 3388 4663 7921 1089.6500000000 125 7921 16 13 1088.6600000000 1090.8300000000 2.1700000000 27 9397 1.0000000000 1 1 1089.6500000000 69.2307692307 13 33 69.2307692307 False False 52 64 68 65 57 52 57 67 69 67 53 68 161 7922 1112.9800000000 125 7922 13 12 1112.2500000000 1113.3800000000 1.1300000000 32 9396 1.0000000000 1 1 1112.9800000000 61.6666666666 12 33 61.6666666666 False False 58 78 58 57 54 57 56 55 58 65 68 76 7923 1123.0800000000 125 7923 5 5 1121.9700000000 1123.8200000000 1.8500000000 34 9395 1.0000000000 1 1 1123.0800000000 59.8000000000 5 20 59.8000000000 False False 60 63 61 58 57 7924 1135.1600000000 125 7924 95 94 1133.4800000000 1136.6900000000 3.2100000000 36 7409 0.6666666666 1 3 1135.0800000000 265.1748945197 94 100 372.1595744680 False False 315 316 246 399 444 411 265 316 413 488 280 512 218 410 318 353 373 593 325 668 504 280 518 332 276 294 599 382 503 329 432 243 228 625 125 426 221 459 201 172 483 601 264 396 508 374 177 114 610 615 299 209 229 516 434 380 226 366 417 133 321 331 273 304 404 317 631 102 310 359 354 439 99 438 314 369 409 628 307 535 324 294 637 308 562 337 207 541 399 508 204 497 209 549 7925 1140.7500000000 125 7925 5 5 1140.0700000000 1141.4800000000 1.4100000000 38 106 1.0000000000 13 43 1140.7500000000 556.0117067965 5 100 2303.8000000000 False False 2794 1935 2278 605 3907 7926 1146.0400000000 125 7926 40 35 1144.4100000000 1147.3300000000 2.9200000000 40 9398 1.0000000000 1 1 1146.0400000000 75.4857142857 35 83 75.4857142857 False False 52 64 82 66 96 111 80 75 58 74 68 120 94 50 90 93 78 63 55 66 102 56 74 71 67 93 58 64 100 63 74 72 51 84 78 7927 1177.7500000000 125 7927 20 19 1176.8800000000 1179.3700000000 2.4900000000 49 123 6.5000000000 2 2 1178.9700000000 100.0000000000 19 100 142.6315789473 False False 143 110 158 175 103 130 139 115 198 192 158 186 124 175 146 87 136 177 58 7928 1199.9100000000 125 7928 101 83 1198.5200000000 1200.7300000000 2.2100000000 53 9400 1.0000000000 1 1 1199.9100000000 91.7349397590 83 100 91.7349397590 False False 77 100 59 77 80 137 135 106 137 69 80 124 153 133 132 87 116 117 98 57 109 96 114 80 66 70 97 68 99 57 60 86 98 84 59 114 90 98 59 150 108 87 77 71 75 89 71 88 93 102 100 92 63 70 61 136 97 96 65 102 108 87 79 102 148 58 72 79 102 60 64 128 141 120 66 126 90 63 62 64 78 82 64 7929 1206.1500000000 125 7929 43 38 1205.5000000000 1206.7500000000 1.2500000000 56 6057 2.0000000000 1 1 1206.1500000000 81.8684210526 38 67 81.8684210526 False False 63 78 57 107 121 106 60 85 65 60 70 72 76 103 65 70 71 93 74 86 71 60 73 65 79 59 89 69 84 70 86 94 69 268 67 67 82 77 7930 1235.2700000000 125 7930 10 8 1234.8200000000 1235.9300000000 1.1100000000 66 9399 1.0000000000 1 1 1235.2700000000 66.5000000000 8 33 66.5000000000 False False 90 60 71 76 52 54 76 53 7931 1253.7000000000 125 7931 22 22 1252.9100000000 1254.5300000000 1.6200000000 71 204 2.0000000000 1 1 1253.7000000000 82.0000000000 22 100 82.0000000000 False False 72 92 125 87 59 62 131 54 85 68 107 110 59 79 114 55 63 50 57 80 69 126 7932 1259.6000000000 125 7932 16 15 1258.8100000000 1259.9400000000 1.1300000000 72 5991 3.0000000000 1 1 1259.6000000000 88.2000000000 15 100 88.2000000000 False False 167 58 83 62 101 54 141 67 59 66 68 84 60 98 155 7933 1263.2800000000 125 7933 34 32 1262.6300000000 1263.7700000000 1.1400000000 73 5352 0.2800000000 11 25 1263.2800000000 165.5028128252 32 100 97.1250000000 False False 96 73 121 51 93 55 78 182 68 142 151 98 64 66 64 105 62 58 137 164 90 160 69 72 86 161 58 118 99 83 113 71 7934 1296.2100000000 125 7934 27 25 1295.8300000000 1296.9600000000 1.1300000000 85 311 0.3928571428 21 28 1296.2800000000 272.5338423023 25 100 202.3600000000 False False 311 134 280 64 255 130 58 281 248 268 207 382 229 256 259 178 273 260 98 109 260 206 109 133 71 7935 1301.8400000000 125 7935 6 5 1301.4500000000 1302.2200000000 0.7700000000 89 363 3.0000000000 1 1 1301.8400000000 101.8000000000 5 100 101.8000000000 False False 142 104 86 73 104 7936 1335.7100000000 125 7936 5 5 1335.4900000000 1335.7600000000 0.2700000000 103 418 19.0000000000 1 3 1335.6200000000 109.8431165211 5 100 533.0000000000 False False 777 540 483 326 539 7937 1347.8000000000 125 7937 20 18 1347.2500000000 1348.6800000000 1.4300000000 110 9382 1.0000000000 1 2 1347.6900000000 335.6193768207 18 100 213.6666666666 False False 297 169 221 256 290 212 162 466 102 156 147 139 309 112 302 131 153 222 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 7938 1370.3100000000 125 7938 15 13 1369.9600000000 1370.8300000000 0.8700000000 118 5306 0.2631578947 17 19 1370.2100000000 160.1998928315 13 83 120.4615384615 False False 279 135 62 56 107 64 63 59 298 61 95 124 163 7939 1447.8400000000 125 7939 10 9 1447.3900000000 1448.2100000000 0.8200000000 145 9381 1.0000000000 1 1 1447.8400000000 83.6666666666 9 83 83.6666666666 False False 95 114 78 78 85 76 75 82 70 7940 1452.6500000000 125 7940 25 22 1452.0500000000 1452.9600000000 0.9100000000 147 9380 1.0000000000 1 1 1452.6500000000 61.2272727272 22 67 61.2272727272 False False 53 55 60 63 70 56 52 65 66 56 62 66 64 71 67 70 52 57 54 55 63 70 7941 1463.0000000000 125 7941 46 44 1462.1700000000 1464.2700000000 2.1000000000 150 548 6.2500000000 5 8 1462.9700000000 507.5166858984 44 100 292.4772727272 False False 65 974 337 295 1117 1194 93 212 490 216 256 171 114 535 92 128 290 279 204 193 70 478 80 222 280 110 71 254 177 123 66 228 148 251 477 90 386 392 798 60 70 66 72 645 7942 1477.3800000000 125 7942 82 75 1476.4300000000 1478.1700000000 1.7400000000 156 748 18.0000000000 2 2 1477.3800000000 100.0000000000 75 100 218.5466666666 False False 429 232 236 105 60 446 228 362 96 147 79 593 222 210 78 103 579 186 416 173 156 74 164 222 211 265 149 110 313 144 382 208 162 76 224 260 94 177 92 413 220 54 306 136 125 212 132 115 95 225 100 145 171 236 231 649 77 349 216 356 299 355 78 345 75 419 83 485 227 95 356 117 187 91 153 7943 1500.0000000000 125 7943 94 94 1499.7400000000 1500.2000000000 0.4600000000 162 5433 0.9032258064 24 31 1500.0000000000 283.2422600873 94 100 684.1808510638 False False 715 734 621 522 490 1066 848 920 1266 776 556 956 408 1193 540 852 1040 714 947 1015 859 571 720 695 795 435 645 795 612 438 809 538 603 689 437 640 601 622 782 520 835 875 463 704 631 682 481 409 787 669 537 306 571 675 796 631 789 555 561 307 539 842 687 767 563 844 756 320 489 849 1227 654 406 786 570 663 635 855 442 641 728 758 735 1034 961 444 758 561 613 430 506 729 696 576 7944 1513.8800000000 125 7944 6 5 1513.4400000000 1514.1000000000 0.6600000000 166 673 32.0000000000 1 1 1513.8800000000 155.0000000000 5 100 155.0000000000 False False 278 266 84 74 73 7945 1524.6500000000 125 7945 6 6 1524.4300000000 1524.9200000000 0.4900000000 170 9379 1.0000000000 1 2 1524.6200000000 253.6486593358 6 100 1313.1666666666 False False 1464 3750 434 77 1416 738 7946 1528.4400000000 125 7946 35 32 1527.5100000000 1529.1200000000 1.6100000000 171 856 0.1666666666 7 18 1528.4500000000 152.4325850628 32 83 82.6875000000 False False 69 62 65 66 70 53 61 70 63 61 125 101 91 82 86 58 150 73 71 108 73 222 52 82 77 101 63 65 103 69 93 61 7947 1554.0700000000 125 7947 57 47 1553.3000000000 1554.8500000000 1.5500000000 184 824 1.0000000000 2 2 1554.1600000000 100.0000000000 47 100 77.6382978723 False False 76 65 64 75 60 58 149 98 77 60 107 50 66 88 115 81 65 97 69 72 133 77 67 60 66 63 121 69 70 64 95 77 75 62 57 59 90 58 81 96 60 62 61 69 73 107 85 7948 1568.0300000000 125 7948 11 9 1567.6300000000 1568.6600000000 1.0300000000 189 9378 1.0000000000 1 1 1568.0300000000 68.4444444444 9 67 68.4444444444 False False 67 79 62 82 54 58 85 59 70 7949 1571.4600000000 125 7949 61 61 1570.6500000000 1571.9300000000 1.2800000000 191 1086 4.6666666666 1 3 1571.4600000000 806.8170522799 61 100 269.0000000000 False False 64 72 198 97 185 216 182 316 2446 114 82 168 165 91 403 128 71 218 190 113 1215 180 119 1328 146 69 171 58 163 71 142 89 186 115 135 202 70 187 355 256 81 76 92 85 132 81 59 185 170 110 185 55 1002 127 2197 103 65 246 68 294 220 7950 1601.6000000000 125 7950 54 49 1600.6400000000 1603.0800000000 2.4400000000 206 939 1.6666666666 1 3 1601.9900000000 673.1979170211 49 100 250.8775510204 False False 94 59 75 147 124 553 538 190 649 64 99 71 208 453 121 722 81 72 219 72 248 147 95 880 56 156 308 972 558 73 65 829 375 655 81 81 58 72 57 69 245 57 85 113 153 84 266 412 432 7951 1612.4800000000 125 7951 22 18 1612.0000000000 1614.0800000000 2.0800000000 210 980 1.1111111111 8 9 1612.4900000000 136.5701231411 18 100 121.6111111111 False False 106 75 130 222 171 55 79 69 71 79 179 168 141 121 162 94 66 201 7952 1629.2400000000 125 7952 43 42 1628.5400000000 1629.9900000000 1.4500000000 220 1259 0.8400000000 95 125 1629.1000000000 786.7820139256 42 100 917.8571428571 False False 1086 222 215 1557 1779 933 218 2107 1972 692 160 2202 111 72 195 889 76 412 2567 1333 565 105 2459 1694 1625 216 198 168 2588 172 590 120 149 1926 83 129 1614 1027 936 442 2644 302 7953 1645.4600000000 125 7953 26 22 1645.0000000000 1645.8700000000 0.8700000000 228 1349 0.1754385964 37 57 1645.4500000000 181.8717960665 22 100 127.2727272727 False False 51 133 404 60 128 83 83 84 91 50 114 65 65 147 229 68 59 238 243 69 252 84 7954 1664.0000000000 125 7954 9 5 1663.5800000000 1665.1100000000 1.5300000000 236 9385 1.0000000000 1 1 1664.0000000000 146.6000000000 5 100 146.6000000000 False False 200 112 98 191 132 7955 1666.9400000000 125 7955 73 69 1665.9700000000 1669.5200000000 3.5500000000 236 1137 0.5625000000 29 48 1666.8900000000 4332.6899844452 69 100 1920.1449275362 False False 543 386 81 147 141 116 201 562 7044 10023 654 513 4152 196 181 712 965 1182 6838 9044 220 74 209 1997 594 4577 238 917 498 5361 89 4089 322 3899 10537 11240 542 411 207 69 9625 3257 8890 499 899 112 83 201 272 212 635 69 680 243 393 239 110 93 165 884 341 345 406 2675 297 6400 319 4065 310 7956 1700.5900000000 125 7956 6 5 1700.4500000000 1701.0800000000 0.6300000000 248 1563 3.0000000000 1 1 1700.5900000000 121.8000000000 5 100 121.8000000000 False False 160 131 101 81 136 7957 1710.1800000000 125 7957 91 66 1709.0600000000 1711.2600000000 2.2000000000 251 9384 1.0000000000 1 1 1710.1800000000 88.9242424242 66 100 88.9242424242 False False 86 72 96 131 95 105 78 91 150 85 63 50 99 142 135 89 115 87 113 122 78 90 60 50 95 76 127 74 87 85 147 64 70 97 54 88 137 102 116 75 67 91 51 78 80 82 100 145 54 81 65 67 79 79 67 91 87 69 100 74 96 65 64 145 63 53 7958 1722.5500000000 125 7958 5 5 1722.3100000000 1722.7200000000 0.4100000000 256 1397 0.4000000000 28 75 1722.5800000000 503.2692433388 5 100 571.2000000000 False False 1007 446 349 314 740 7959 1733.4900000000 125 7959 5 5 1733.1900000000 1733.5600000000 0.3700000000 259 1805 0.7317073170 34 41 1733.3600000000 147.6956696598 5 100 348.6000000000 False False 427 293 320 256 447 7960 1742.9400000000 125 7960 5 5 1742.8600000000 1743.1200000000 0.2600000000 262 1717 0.8333333333 11 24 1743.0400000000 222.5439925735 5 100 423.8000000000 False False 785 367 274 204 489 7961 1747.6400000000 125 7961 10 10 1747.2400000000 1748.2000000000 0.9600000000 265 1770 1.6666666666 2 3 1747.6400000000 100.0000000000 10 100 219.8000000000 False False 54 580 59 322 282 84 76 159 523 59 7962 1750.6700000000 125 7962 5 5 1750.4200000000 1750.9200000000 0.5000000000 266 6214 1.0000000000 3 7 1750.6200000000 416.1759104539 5 100 822.0000000000 False False 1271 674 656 367 1142 7963 1754.9800000000 125 7963 12 10 1754.6400000000 1755.4700000000 0.8300000000 269 1680 1.0000000000 4 5 1755.0600000000 108.9456959275 10 100 82.6000000000 False False 113 56 63 77 71 66 90 126 87 77 7964 1775.7400000000 125 7964 11 5 1774.6500000000 1776.7400000000 2.0900000000 276 9383 1.0000000000 1 1 1775.7400000000 137.8000000000 5 100 137.8000000000 False False 351 77 69 90 102 7965 1790.6600000000 125 7965 17 15 1789.8700000000 1792.0100000000 2.1400000000 280 2174 2.0000000000 4 24 1791.3300000000 331.8637616999 15 100 9740.4000000000 False False 78 78 67 37098 60 71 24637 23359 51 57 72 75 88 22511 37804 7966 1793.1900000000 125 7966 7 6 1792.7700000000 1793.5500000000 0.7800000000 280 2224 2.0000000000 1 1 1793.1900000000 124.0000000000 6 67 124.0000000000 False False 151 51 111 155 136 140 7967 1800.0000000000 125 7967 94 94 1799.8000000000 1800.2200000000 0.4200000000 283 5781 1.0000000000 17 28 1800.0000000000 344.0678150580 94 100 1528.6170212766 False False 1386 1426 1075 1097 995 1992 2071 1848 2186 2592 1538 2081 1324 2086 1152 1926 1978 1458 2456 2029 1694 1042 1630 1638 1719 1230 2079 2015 1120 971 1605 1628 1067 1416 830 1294 1278 1165 1474 1055 2191 1895 1166 1279 1510 2303 1415 1158 1493 1328 1228 848 1226 1852 1975 2150 1561 1298 1235 903 1010 1635 1370 1547 1056 1585 1521 859 1322 1820 2326 1400 1055 1396 1210 1271 1362 1712 991 1292 2152 1518 1864 3365 1929 1192 1416 1559 1167 1263 990 2288 1360 1227 7968 1804.8000000000 125 7968 85 84 1803.4400000000 1806.5100000000 3.0700000000 284 2055 1.6666666666 7 9 1804.7700000000 308.6545481174 84 100 830.9523809523 False False 1473 1616 545 2265 234 1194 62 507 912 103 210 1394 131 749 167 824 2063 1691 192 2032 1736 705 727 259 556 198 1299 134 537 1260 745 695 1959 715 1057 412 1307 618 1670 283 400 650 392 161 722 532 233 1445 514 171 197 1748 403 715 1726 1710 1624 655 269 518 1531 105 234 2237 189 1220 1560 1126 827 584 365 1350 1682 161 115 1879 1586 158 1232 186 377 100 186 789 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7969 1813.6600000000 125 7969 88 87 1811.9800000000 1814.4300000000 2.4500000000 287 1851 0.5865384615 75 104 1813.6900000000 335.9791046070 87 100 2079.5977011494 False False 1625 1088 1095 3096 3746 1939 3493 2134 2188 117 2462 3516 2915 1771 3538 165 2709 3256 2370 2775 3244 1334 2427 2174 2208 121 2299 2390 3324 820 68 1411 2472 135 3548 3492 943 2274 1126 2306 1387 2315 802 2942 2334 2297 1587 2714 3680 4003 2258 2230 2296 1514 3404 123 3577 3316 3038 162 494 675 1412 4194 3804 2582 3521 1321 1153 1726 1085 1260 75 1421 1694 4003 145 1812 3306 2771 2217 1667 2536 909 2210 2713 126 7970 1816.4800000000 125 7970 32 32 1815.2500000000 1817.8500000000 2.6000000000 287 1897 2.0000000000 2 2 1816.4800000000 100.0000000000 32 100 2356.2812500000 False False 2319 3535 3178 1586 945 2954 2040 3193 2659 2059 1509 1639 2373 3049 771 1848 1735 2632 1761 1589 3310 3848 1988 2230 1926 2885 3303 2197 3595 3245 2016 1484 7971 1825.0400000000 125 7971 26 24 1824.4100000000 1825.8100000000 1.4000000000 291 6449 1.5000000000 1 2 1825.0000000000 109.9698145470 24 80 122.2916666666 False False 69 66 68 203 89 64 68 247 50 257 62 56 62 208 73 62 207 60 73 56 75 52 642 66 7972 1835.7400000000 125 7972 6 5 1835.4200000000 1835.9100000000 0.4900000000 294 1829 0.7282608695 80 92 1835.6200000000 145.1119551364 5 100 280.6000000000 False False 533 215 188 83 384 7973 1840.3200000000 125 7973 26 25 1839.2700000000 1841.0700000000 1.8000000000 296 2640 3.0000000000 1 2 1840.5800000000 319.4826479303 25 100 154.0800000000 False False 70 67 63 846 148 52 70 79 371 81 75 272 69 62 98 153 84 88 78 114 146 545 68 72 81 7974 1851.2400000000 125 7974 38 31 1850.1800000000 1852.0100000000 1.8300000000 301 2501 2.2800000000 17 25 1851.1100000000 691.7561054195 31 100 329.0967741935 False False 188 97 65 86 218 583 364 98 294 151 191 88 905 802 155 947 659 773 83 96 123 681 396 504 148 220 74 438 182 52 541 7975 1856.7100000000 125 7975 7 7 1856.3000000000 1856.9300000000 0.6300000000 303 9386 1.0000000000 1 1 1856.7100000000 58.0000000000 7 33 58.0000000000 False False 61 50 59 54 73 53 56 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 7976 1860.6200000000 125 7976 27 27 1860.0900000000 1861.1400000000 1.0500000000 304 2385 0.4844720496 124 161 1860.5200000000 539.0668372685 27 100 319.6296296296 False False 151 60 169 152 545 263 75 243 160 168 105 825 718 111 802 546 651 131 517 345 414 132 177 195 393 121 461 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 7977 1865.9900000000 125 7977 7 7 1865.8400000000 1867.2000000000 1.3600000000 305 2318 0.8727272727 70 110 1865.8400000000 557.7685648658 7 100 651.5714285714 False False 1037 887 542 66 731 1240 58 7978 1873.8600000000 125 7978 6 6 1873.7400000000 1874.1600000000 0.4200000000 308 3173 0.7380952380 22 42 1874.0400000000 423.4933913439 6 100 1032.0000000000 False False 1658 1244 859 588 1780 63 7979 1876.9800000000 125 7979 36 33 1875.0300000000 1877.7700000000 2.7400000000 308 3179 2.5555555555 7 9 1876.9600000000 108.3256338000 33 100 276.3333333333 False False 116 75 75 74 114 56 203 466 279 66 76 200 67 175 916 777 127 916 678 533 109 86 148 519 230 529 92 203 119 404 163 60 468 7980 1883.1200000000 125 7980 74 54 1881.5000000000 1884.2500000000 2.7500000000 311 3118 22.0000000000 1 1 1883.1200000000 163.9629629629 54 100 163.9629629629 False False 296 71 62 72 102 121 242 147 535 422 69 95 198 83 104 76 84 68 93 216 96 67 133 80 63 244 98 89 77 104 502 583 75 74 103 99 60 124 561 60 67 95 94 67 66 80 117 312 166 368 239 549 71 115 7981 1900.0000000000 125 7981 94 94 1899.7800000000 1900.2400000000 0.4600000000 314 5485 0.9500000000 19 40 1900.0000000000 769.9912112004 94 100 2481.5000000000 False False 2503 2346 1660 2036 1663 3316 3572 3471 3589 3401 2110 3624 2227 3567 2013 2850 3248 2475 4087 3659 2834 1709 3006 2716 3287 1728 2796 3387 1856 1477 2654 2009 1690 2745 1220 2193 2515 2039 2471 1601 3482 3169 2054 2016 2850 3380 2032 1434 2306 2321 1890 1054 2097 2971 3408 3686 2616 2200 1959 1196 1884 2888 2311 2579 1697 2396 2445 1155 2020 3029 4321 2331 1506 2246 1970 2091 2151 2728 1376 2069 2909 2674 2984 4058 3131 1766 2552 2765 1938 1840 1527 4132 2401 1920 7982 1932.4200000000 125 7982 14 13 1932.1200000000 1933.6500000000 1.5300000000 323 2969 0.2000000000 15 20 1932.6400000000 116.4920934358 13 67 73.3846153846 False False 124 62 56 72 56 93 60 75 89 69 65 54 79 7983 1940.1200000000 125 7983 98 80 1937.0300000000 1940.8700000000 3.8400000000 326 2885 7.0000000000 1 1 1940.1200000000 483.0875000000 80 100 483.0875000000 False False 139 160 127 562 377 277 431 666 206 158 910 539 421 262 451 124 830 1084 276 181 215 854 683 1160 179 1236 111 202 132 111 1410 263 1197 99 683 132 2083 97 1002 110 1317 993 630 279 946 470 380 1404 867 877 109 590 360 177 1090 100 98 139 269 575 250 446 136 106 402 162 110 351 183 469 131 348 326 168 733 187 536 130 1041 622 7984 1945.3900000000 125 7984 33 30 1943.9500000000 1947.2800000000 3.3300000000 327 3004 0.2692307692 20 26 1946.5800000000 253.1297858034 30 100 136.0000000000 False False 53 93 106 95 82 410 128 157 72 61 89 86 314 70 74 283 124 80 65 155 85 58 113 66 65 150 60 276 514 96 7985 1959.9600000000 125 7985 11 11 1958.8800000000 1960.3700000000 1.4900000000 332 9389 1.0000000000 1 1 1959.9600000000 88.1818181818 11 67 88.1818181818 False False 55 66 81 87 172 65 126 80 80 67 91 7986 1984.2500000000 125 7986 5 5 1984.0400000000 1984.5200000000 0.4800000000 338 3744 65.5000000000 2 2 1984.1400000000 100.0000000000 5 100 378.0000000000 False False 529 350 220 272 519 7987 1997.3100000000 125 7987 73 67 1996.7000000000 1998.7800000000 2.0800000000 341 3839 0.1666666666 9 60 1997.3800000000 329.4934534921 67 100 134.3731343283 False False 78 88 243 154 96 160 170 73 136 445 129 89 91 316 111 88 223 75 153 155 138 186 148 60 71 122 135 54 107 123 76 77 247 56 118 71 195 94 60 150 130 230 215 93 105 95 199 202 312 65 144 143 129 117 66 61 97 69 126 79 74 105 220 146 106 179 135 7988 2045.6300000000 125 7988 38 31 2045.0400000000 2046.5800000000 1.5400000000 359 9388 1.0000000000 1 2 2045.6200000000 127.7628145841 31 80 76.6129032258 False False 64 99 85 68 122 74 56 80 81 67 80 54 81 60 100 78 77 86 69 110 65 64 91 72 57 59 82 93 66 65 70 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7989 2079.1000000000 125 7989 88 88 2078.2700000000 2080.3600000000 2.0900000000 374 3443 0.7272727272 68 99 2079.0900000000 262.6624349393 88 100 1330.2613636363 False False 684 564 2238 868 3366 4449 857 1356 4535 2632 1013 1298 735 616 4052 279 793 1310 1493 1004 909 433 1362 1001 1264 2564 1483 616 312 1680 2753 875 1601 107 887 1594 488 998 383 2382 634 1104 245 1400 1872 864 537 982 4495 655 1566 1132 1441 690 901 193 608 844 1029 233 2151 586 591 357 4539 1004 4202 3368 506 850 710 337 112 889 985 712 1250 3395 1327 324 610 1124 473 740 239 1731 4537 155 7990 2098.5800000000 125 7990 5 5 2098.1400000000 2098.8300000000 0.6900000000 380 3645 0.6307692307 55 65 2098.4600000000 153.2127917662 5 100 193.0000000000 False False 218 175 136 145 291 7991 2136.5000000000 125 7991 22 21 2135.6100000000 2137.1100000000 1.5000000000 394 4418 0.7804878048 39 41 2136.3300000000 158.0817264152 21 100 81.4285714285 False False 82 100 68 86 80 82 93 98 56 84 71 151 83 98 58 76 75 66 69 73 61 7992 2142.2600000000 125 7992 72 72 2141.5300000000 2144.5800000000 3.0500000000 395 4300 0.9328859060 95 149 2142.3100000000 1510.9624012627 72 100 1357.6527777777 False False 324 1902 354 3231 267 643 1555 1060 543 4005 511 280 555 2650 3446 1048 434 2630 117 834 960 4087 898 1810 308 513 3953 3170 2989 202 496 1892 4617 2505 3374 86 3649 1061 591 171 1446 459 2451 925 908 1120 2615 1069 2541 2527 3294 328 232 2426 673 488 489 739 2109 331 82 163 699 408 142 2042 694 184 469 85 1104 788 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 7993 2200.0000000000 125 7993 94 94 2199.7600000000 2200.4300000000 0.6700000000 411 5530 1.0000000000 17 47 2200.0000000000 1091.6105943689 94 100 2842.5212765957 False False 2824 3076 1644 2290 1493 4638 3678 3898 4677 3606 2241 5244 2001 4221 2471 3348 4314 3167 4509 4331 3664 2124 3559 3181 3482 2083 2889 3702 2096 1363 3917 1994 1972 2979 1220 2848 2343 2138 2624 2123 4856 4273 2226 2466 3055 4191 2060 1491 2767 2971 2064 1033 2314 3346 3460 4476 3375 2411 2123 1119 2181 3486 2747 2700 2017 3206 3038 1017 1991 3638 4383 2915 1476 2922 2332 2244 2565 3232 1174 2503 2628 2830 3026 4502 3807 1986 3044 2695 2000 2000 1561 4836 2674 1792 7994 2244.4400000000 125 7994 105 82 2241.3700000000 2245.8700000000 4.5000000000 427 4008 3.0000000000 1 1 2244.4400000000 152.2926829268 82 100 152.2926829268 False False 103 151 103 303 83 172 101 197 218 168 93 286 101 96 139 132 237 309 185 156 264 132 191 138 218 78 97 125 162 120 87 182 257 187 136 101 210 131 128 69 203 147 104 65 112 178 94 264 312 118 168 164 67 93 290 266 418 89 99 90 127 146 170 149 164 132 115 89 90 110 119 112 121 136 69 224 144 84 107 152 167 74 7995 2258.7700000000 125 7995 7 7 2258.2700000000 2259.1000000000 0.8300000000 431 9387 1.0000000000 1 1 2258.7700000000 74.2857142857 7 83 74.2857142857 False False 76 68 67 113 75 54 67 7996 2286.1600000000 125 7996 60 60 2284.3300000000 2288.9600000000 4.6300000000 438 4067 0.9178082191 85 146 2286.2100000000 520.3608503359 60 100 2464.0833333333 False False 2449 1552 2269 2152 3589 3081 3762 1923 1686 2846 4038 3493 1904 987 2683 2114 4304 4326 1325 478 3963 2421 3079 1525 1741 1617 4618 2167 3357 628 3873 4644 3679 1093 1508 1971 4516 4360 4626 2216 794 1879 1899 2543 407 1913 3528 1778 1147 646 1097 981 3057 1207 1515 4773 1539 3037 473 5069 7997 2291.3000000000 125 7997 58 57 2290.3000000000 2293.3100000000 3.0100000000 438 4062 0.8023255813 63 86 2291.2600000000 1514.4481610183 57 100 477.2456140350 False False 439 192 251 240 493 349 898 216 177 325 1853 690 220 91 328 261 707 877 121 557 258 433 303 211 183 1122 244 439 86 456 1065 542 125 176 219 948 1619 2073 231 116 219 231 297 219 753 167 142 75 98 109 574 132 152 1137 304 399 2061 7998 2301.7800000000 125 7998 15 15 2300.8700000000 2303.6600000000 2.7900000000 440 4647 0.3392857142 96 112 2301.7300000000 344.3240847347 15 100 139.2666666666 False False 85 76 117 249 115 75 61 57 219 309 92 106 63 184 281 7999 2359.5600000000 125 7999 34 30 2358.9900000000 2360.7600000000 1.7700000000 463 4793 2.0000000000 1 2 2359.5200000000 112.9175859901 30 100 74.5333333333 False False 60 67 77 97 81 59 63 112 74 80 69 109 57 54 90 58 94 79 60 59 77 133 53 55 77 60 63 74 82 63 8000 2409.0800000000 125 8000 5 5 2408.4200000000 2409.2900000000 0.8700000000 481 4531 0.8095238095 65 84 2409.0200000000 192.6713088134 5 100 317.0000000000 False False 418 312 234 140 481 8001 2414.5200000000 125 8001 5 5 2414.3500000000 2414.6700000000 0.3200000000 481 4543 1.7500000000 4 4 2414.4600000000 100.0000000000 5 100 106.6000000000 False False 134 70 86 54 189 8002 2458.6700000000 125 8002 5 5 2458.3200000000 2459.0900000000 0.7700000000 492 5586 4.0000000000 1 1 2458.6700000000 345.0000000000 5 80 345.0000000000 False False 491 56 387 246 545 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 8003 2621.5000000000 125 8003 100 88 2619.0200000000 2625.0200000000 6.0000000000 531 5012 0.6558441558 86 154 2621.2200000000 1142.2104983741 88 100 3084.2954545454 False False 2911 2439 1507 3558 2908 4491 4629 4380 3690 539 4580 3181 3998 3201 4199 1805 1996 4494 4824 4118 3206 1507 4880 4580 4889 312 4565 1746 2974 2368 268 1350 5352 789 3176 5219 1787 4046 1700 3885 2939 4873 995 4804 3859 4889 1786 4098 3462 3544 4072 5044 4885 2828 3597 1131 4882 2799 3492 1291 1242 1347 2199 4008 5167 4386 4251 3124 1698 2328 1767 1304 495 2254 376 3419 5033 755 3591 3214 2535 4373 1678 4410 841 5173 4094 1039 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 8004 2716.6500000000 125 8004 5 5 2716.0200000000 2717.0700000000 1.0500000000 561 4902 0.8550724637 132 138 2716.5000000000 144.0402042097 5 100 141.8000000000 False False 138 97 124 68 282 8005 2722.0400000000 125 8005 8 8 2721.6000000000 2722.6900000000 1.0900000000 562 4830 2.8666666666 14 15 2722.0100000000 228.5389961816 8 100 186.6250000000 False False 300 178 148 63 57 58 195 494 8006 2788.1400000000 125 8006 8 7 2787.1000000000 2788.9200000000 1.8200000000 576 9354 1.0000000000 1 1 2788.1400000000 70.7142857142 7 40 70.7142857142 False False 66 79 63 79 66 70 72 8007 2800.0000000000 125 8007 94 94 2799.7100000000 2800.5100000000 0.8000000000 578 5699 0.9534883720 16 43 2800.0000000000 711.2755034634 94 100 1733.7659574468 False False 2040 1383 904 1340 563 2920 2693 2391 2528 2695 878 3377 1164 2529 1642 2147 2225 1708 2621 2990 2363 1437 2409 2069 1534 1729 1428 2395 821 735 2754 1216 1067 1323 761 1844 1171 962 1510 1206 3232 2885 1431 1630 1818 2998 1411 1136 1527 1465 1233 734 1628 2502 1965 3163 1834 1246 1567 926 1430 2063 1374 1908 824 1930 1566 852 1569 2130 2518 2031 985 1656 1207 1309 1661 1566 688 1205 1355 1852 1945 2860 2907 1561 1721 1448 978 1055 891 3172 1742 1212 8008 2819.6200000000 125 8008 6 5 2818.7800000000 2820.3700000000 1.5900000000 581 9350 1.0000000000 1 1 2819.6200000000 70.0000000000 5 33 70.0000000000 False False 63 77 68 75 67 8009 2832.8900000000 125 8009 5 5 2832.6400000000 2833.5300000000 0.8900000000 585 5158 0.8395061728 143 162 2833.0900000000 206.5680823352 5 100 312.4000000000 False False 323 173 229 168 669 8010 3200.0000000000 125 8010 94 94 3199.2000000000 3200.7100000000 1.5100000000 663 5641 0.7878787878 13 33 3200.0000000000 447.0788690726 94 100 998.5957446808 False False 1553 499 463 476 147 2643 1350 907 1032 2102 180 2542 813 996 1352 1262 878 838 1039 2031 1636 1052 1934 1439 506 1546 387 1655 219 228 2131 759 735 407 502 1298 350 275 570 774 2611 2178 699 944 755 2516 928 538 697 503 678 595 1106 1714 1258 2559 771 613 1128 734 1010 1621 371 882 194 846 763 549 1018 643 1314 1145 448 892 724 726 889 532 296 425 345 1206 700 1715 2215 1006 715 550 363 249 453 2357 1234 441 8011 3345.5000000000 125 8011 9 8 3344.2500000000 3346.3200000000 2.0700000000 697 5133 0.4736842105 26 38 3345.5100000000 146.3153291039 8 80 112.2500000000 False False 158 65 88 81 79 84 73 270 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 8012 3600.0000000000 125 8012 101 94 3598.7800000000 3600.8300000000 2.0500000000 769 5661 0.8461538461 12 26 3600.0000000000 1027.1127916516 94 100 788.0638297872 False False 1519 259 326 252 81 3596 866 449 500 3120 111 1526 740 466 1255 685 427 393 405 1248 1296 924 1685 1584 295 2075 185 1231 105 116 1668 601 653 183 385 1067 161 145 371 626 2863 1807 460 584 398 3496 884 310 346 231 405 544 804 1190 941 3184 464 347 729 738 782 2020 205 459 96 391 368 422 729 277 637 604 261 484 414 488 368 278 206 207 158 1198 336 1400 2054 773 389 296 195 114 265 1516 1123 260 8013 1000.5300000000 126 8013 99 77 998.7500000000 1004.6400000000 5.8900000000 6 9353 1.0000000000 1 1 1000.5300000000 106.4545454545 77 100 106.4545454545 False False 93 150 121 58 89 96 58 100 98 83 98 119 94 97 144 66 174 124 107 113 78 87 123 71 134 95 84 78 108 97 91 144 117 105 117 96 102 110 102 131 74 84 112 65 55 101 107 193 88 93 94 122 186 130 53 122 123 67 106 100 117 101 105 55 129 78 107 106 115 123 80 111 71 93 73 92 414 8014 1021.3600000000 126 8014 73 60 1018.7400000000 1023.5400000000 4.8000000000 11 9352 1.0000000000 1 1 1021.3600000000 83.4833333333 60 100 83.4833333333 False False 59 62 65 77 207 131 75 72 65 94 71 78 75 135 70 101 69 66 78 90 63 54 92 61 53 70 64 97 79 76 81 86 117 64 139 64 71 84 96 68 67 61 54 64 88 73 110 55 68 68 85 78 75 86 104 65 94 78 120 197 8015 1031.3300000000 126 8015 45 36 1030.3000000000 1032.1300000000 1.8300000000 15 9351 1.0000000000 1 1 1031.3300000000 75.2222222222 36 83 75.2222222222 False False 102 65 177 66 77 61 55 71 68 79 79 81 78 65 70 65 61 57 59 83 69 63 102 101 62 70 93 76 56 84 68 71 72 75 68 59 8016 1044.1200000000 126 8016 6 5 1043.1100000000 1044.7300000000 1.6200000000 20 6135 0.4000000000 2 5 1044.1200000000 167.8364893099 5 80 507.0000000000 False False 331 60 944 804 396 8017 1059.9700000000 126 8017 25 22 1057.8700000000 1062.3900000000 4.5200000000 20 9361 1.0000000000 1 1 1059.9700000000 3247.7272727272 22 100 3247.7272727272 False False 70 72 50 153 91 13133 65 66 78 14171 76 14070 64 70 75 109 90 12389 73 16315 82 88 8018 1103.3300000000 126 8018 39 32 1101.0900000000 1104.8800000000 3.7900000000 30 9359 1.0000000000 1 1 1103.3300000000 86.2812500000 32 83 86.2812500000 False False 64 88 62 71 52 80 87 68 83 70 122 102 121 68 110 140 53 60 64 83 72 86 88 73 97 115 120 118 60 117 65 102 8019 1112.7300000000 126 8019 15 14 1112.3400000000 1113.3900000000 1.0500000000 32 9360 1.0000000000 1 1 1112.7300000000 64.5000000000 14 33 64.5000000000 False False 76 57 75 52 72 72 55 54 70 50 64 73 76 57 8020 1123.1100000000 126 8020 6 6 1122.7200000000 1123.2800000000 0.5600000000 34 9363 1.0000000000 1 1 1123.1100000000 68.1666666666 6 17 68.1666666666 False False 75 80 61 69 65 59 8021 1135.5300000000 126 8021 52 38 1133.8400000000 1136.6500000000 2.8100000000 36 9364 1.0000000000 1 1 1135.5300000000 74.3421052631 38 83 74.3421052631 False False 90 106 56 52 76 76 76 85 74 66 108 76 90 63 79 61 72 76 54 83 66 77 70 57 73 76 73 55 55 62 97 59 72 162 64 61 51 76 8022 1140.7500000000 126 8022 5 5 1140.0700000000 1141.4800000000 1.4100000000 38 106 1.0000000000 32 43 1140.7500000000 228.8313748463 5 100 956.2000000000 False False 1155 784 927 245 1670 8023 1146.0400000000 126 8023 14 11 1145.2900000000 1146.9900000000 1.7000000000 40 9362 1.0000000000 1 1 1146.0400000000 70.0000000000 11 100 70.0000000000 False False 60 66 73 70 67 80 77 72 58 67 80 8024 1161.9000000000 126 8024 96 94 1161.4500000000 1162.2900000000 0.8400000000 42 6766 1.0000000000 7 8 1161.9000000000 104.6299385702 94 100 304.9148936170 False False 373 290 308 167 212 544 240 379 551 338 207 243 188 427 186 495 437 174 263 528 453 284 269 317 207 296 241 298 353 205 403 237 372 233 316 397 118 329 263 352 272 553 177 352 237 264 165 239 363 307 176 253 178 197 265 259 336 273 315 266 143 395 129 360 353 462 466 231 171 238 541 248 226 402 370 322 376 446 396 400 217 373 276 290 437 177 344 182 307 241 323 240 231 409 8025 1181.6600000000 126 8025 93 74 1177.0100000000 1183.1400000000 6.1300000000 50 9357 1.0000000000 1 1 1181.6600000000 751.4864864864 74 100 751.4864864864 False False 59 2953 117 85 142 267 78 81 1709 3041 447 66 116 87 63 2801 1034 104 59 325 525 1849 84 2302 59 87 87 62 2409 57 1950 322 3321 77 3111 53 2996 2734 2153 65 212 75 69 2977 2148 1155 836 75 200 58 2295 79 3288 60 69 76 84 88 162 82 51 73 97 65 66 165 77 99 77 91 468 1379 628 249 8026 1192.4800000000 126 8026 54 46 1191.4700000000 1193.3600000000 1.8900000000 52 9355 1.0000000000 1 1 1192.4800000000 96.6304347826 46 83 96.6304347826 False False 57 133 116 92 52 83 83 76 78 62 73 110 76 78 69 151 60 127 90 147 76 82 166 97 58 146 99 141 109 74 114 132 124 110 119 133 96 85 92 66 51 61 95 64 127 115 8027 1196.8300000000 126 8027 17 16 1195.9800000000 1197.3700000000 1.3900000000 53 9356 1.0000000000 1 1 1196.8300000000 86.5000000000 16 33 86.5000000000 False False 60 68 97 82 57 77 66 115 66 118 81 117 80 104 83 113 8028 1200.0000000000 126 8028 94 94 1199.6200000000 1200.4400000000 0.8200000000 53 6040 5.0000000000 1 1 1200.0000000000 2199.6808510638 94 100 2199.6808510638 False False 1709 2475 1870 2045 1834 2584 2983 2219 3450 2079 2434 2889 1666 3465 1526 3223 3099 2354 2954 2590 2527 1688 1874 2971 3156 1860 1750 2417 1723 1560 2001 1925 2082 1821 1673 1665 2327 1874 2787 1704 2726 2623 2011 1889 1961 2713 1989 1576 1998 2008 1824 1559 2117 2387 2470 2585 2796 1696 1564 1778 1727 2742 2781 2521 1727 2590 2547 1470 1894 2268 3591 1617 2300 1866 1680 1359 1672 2428 1790 2087 2019 1973 2965 3243 2629 1478 2734 2205 1561 2077 1862 2330 2081 1853 8029 1206.0800000000 126 8029 39 26 1203.2300000000 1210.9600000000 7.7300000000 56 7679 0.6666666666 2 3 1206.0800000000 199.8191030679 26 80 175.5384615384 False False 66 169 163 79 609 144 56 210 204 161 177 98 229 432 58 63 109 230 273 155 195 108 145 139 160 132 8030 1222.0600000000 126 8030 28 23 1221.3200000000 1222.9200000000 1.6000000000 60 9358 1.0000000000 1 1 1222.0600000000 71.3478260869 23 67 71.3478260869 False False 88 86 70 65 54 73 67 62 83 75 65 69 50 79 74 63 63 94 70 53 62 119 57 8031 1253.6600000000 126 8031 44 36 1252.7900000000 1254.3500000000 1.5600000000 71 196 0.3750000000 8 8 1253.5300000000 103.5292382907 36 100 107.5555555555 False False 86 86 61 68 124 175 67 71 94 127 79 97 97 207 108 147 117 77 206 204 59 84 125 170 116 128 56 60 115 95 65 62 76 132 126 105 8032 1259.3600000000 126 8032 61 55 1258.4600000000 1259.7700000000 1.3100000000 72 5990 4.0000000000 1 1 1259.3600000000 82.8363636363 55 100 82.8363636363 False False 65 70 62 77 58 67 72 247 73 79 56 97 69 77 83 80 59 91 142 75 80 222 69 71 66 59 85 88 68 67 64 51 74 66 64 79 73 65 80 57 58 73 52 71 94 64 85 154 65 64 259 93 54 57 66 8033 1263.2100000000 126 8033 65 58 1262.4700000000 1263.8800000000 1.4100000000 73 5396 3.0000000000 1 1 1263.2100000000 121.5000000000 58 100 121.5000000000 False False 158 124 69 67 201 79 74 117 67 66 69 103 281 83 94 111 226 65 253 170 116 62 102 124 98 67 173 85 71 62 102 212 307 130 89 61 244 156 130 67 115 69 63 244 58 98 86 104 80 117 194 147 68 98 142 208 143 78 8034 1271.8600000000 126 8034 10 8 1271.2300000000 1272.0700000000 0.8400000000 76 9370 1.0000000000 1 1 1271.8600000000 93.3750000000 8 83 93.3750000000 False False 77 51 89 251 55 98 59 67 8035 1274.9900000000 126 8035 5 5 1274.9100000000 1275.1800000000 0.2700000000 77 233 9.0000000000 1 1 1274.9900000000 369.6000000000 5 100 369.6000000000 False False 458 330 258 410 392 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 8036 1292.7900000000 126 8036 10 10 1292.4100000000 1293.3400000000 0.9300000000 84 6012 0.5000000000 12 18 1292.7900000000 280.5495582101 10 50 187.8000000000 False False 220 180 120 184 321 58 76 564 61 94 8037 1296.2800000000 126 8037 35 35 1295.8300000000 1296.9100000000 1.0800000000 85 311 0.3928571428 4 28 1296.2800000000 553.5489833438 35 100 597.9714285714 False False 1224 113 176 587 1241 260 1168 482 203 215 1188 943 1114 831 171 1478 602 1025 995 578 109 1039 979 434 442 91 993 809 76 67 68 336 526 236 130 8038 1300.6600000000 126 8038 64 58 1299.7700000000 1301.8800000000 2.1100000000 89 9371 1.0000000000 1 1 1300.6600000000 157.3620689655 58 100 157.3620689655 False False 148 152 258 169 367 68 276 318 66 192 213 123 152 215 160 105 64 203 223 222 168 74 223 63 124 100 159 97 134 57 208 51 145 69 102 121 83 340 75 187 131 173 175 382 182 135 157 113 121 208 70 277 248 98 100 57 116 110 8039 1335.6700000000 126 8039 5 5 1335.5900000000 1335.7100000000 0.1200000000 103 404 0.8923076923 2 65 1335.6200000000 8208.2195839186 5 100 23226.8000000000 False False 33955 23590 20213 13015 25361 8040 1346.3300000000 126 8040 72 67 1345.1300000000 1347.7100000000 2.5800000000 110 389 2.0000000000 1 1 1346.3300000000 158.5820895522 67 100 158.5820895522 False False 67 205 396 140 258 306 304 442 79 125 266 99 105 54 64 109 142 84 114 277 200 96 117 256 90 110 74 117 103 118 82 86 146 73 75 305 105 138 120 62 143 110 107 92 75 473 73 187 208 108 297 578 188 137 109 96 78 82 97 76 511 138 109 94 74 159 117 8041 1371.5000000000 126 8041 42 33 1369.7900000000 1372.0800000000 2.2900000000 118 9365 0.4000000000 1 5 1371.5000000000 162.1623649459 33 67 78.2121212121 False False 62 65 66 115 96 83 94 65 61 92 92 63 86 59 81 76 58 55 66 81 58 100 57 59 69 74 64 108 131 91 66 116 72 8042 1408.9600000000 126 8042 5 5 1408.8700000000 1409.2100000000 0.3400000000 131 9366 1.0000000000 1 1 1408.9600000000 56.6000000000 5 17 56.6000000000 False False 54 56 58 57 58 8043 1418.7900000000 126 8043 105 92 1418.3200000000 1419.3500000000 1.0300000000 135 6256 2.0000000000 1 1 1418.7900000000 115.3913043478 92 100 115.3913043478 False False 84 93 106 152 112 94 139 135 108 140 165 226 112 132 115 63 150 153 154 133 116 113 101 146 122 137 114 174 68 109 119 96 80 105 70 59 137 92 82 151 130 100 102 101 203 129 92 93 92 134 139 143 137 151 149 104 106 97 112 130 84 135 84 94 112 63 129 149 157 124 147 108 115 87 74 108 94 79 97 57 121 122 77 71 81 122 106 151 91 176 111 89 8044 1428.4800000000 126 8044 30 28 1427.9900000000 1429.0000000000 1.0100000000 138 9367 1.0000000000 1 1 1428.4800000000 65.8214285714 28 83 65.8214285714 False False 54 76 72 61 83 51 79 57 61 70 63 71 60 71 62 82 53 64 84 87 50 61 60 67 65 51 66 62 8045 1445.5600000000 126 8045 6 5 1445.2300000000 1445.8300000000 0.6000000000 144 503 19.0000000000 1 1 1445.5600000000 261.2000000000 5 100 261.2000000000 False False 142 85 73 880 126 8046 1452.5000000000 126 8046 12 12 1452.2000000000 1452.9000000000 0.7000000000 147 9369 1.0000000000 1 1 1452.5000000000 62.9166666666 12 50 62.9166666666 False False 54 63 60 55 74 57 58 71 65 79 62 57 8047 1455.6100000000 126 8047 105 94 1455.1400000000 1456.0900000000 0.9500000000 149 9368 1.0000000000 1 1 1455.6100000000 160.2872340425 94 100 160.2872340425 False False 139 61 138 241 170 145 188 189 147 340 222 308 182 95 170 98 137 244 227 96 102 104 152 190 219 174 242 263 113 153 122 165 113 180 89 98 223 105 180 59 266 161 170 263 209 300 242 179 121 131 155 77 211 228 208 223 130 137 68 182 215 98 253 84 105 107 58 155 202 164 129 219 104 167 99 67 104 94 63 73 228 85 181 254 120 189 77 182 100 191 151 206 202 97 8048 1463.0200000000 126 8048 42 39 1462.1700000000 1464.2700000000 2.1000000000 150 553 3.5384615384 10 13 1462.9100000000 395.5552882527 39 100 216.3846153846 False False 72 662 217 208 867 819 71 141 331 138 182 104 77 349 76 78 205 167 141 126 297 72 137 171 68 166 135 81 78 144 95 147 298 62 244 211 501 61 440 8049 1477.4800000000 126 8049 68 64 1476.7000000000 1478.3400000000 1.6400000000 156 743 0.2962962962 3 27 1477.5600000000 377.5796225132 64 100 155.6093750000 False False 266 139 143 65 299 146 224 77 98 382 150 121 68 376 148 251 103 107 80 116 137 133 189 80 80 198 71 219 149 93 126 183 56 108 274 117 171 94 100 135 88 80 83 140 170 127 155 135 385 232 134 178 174 222 210 59 267 295 176 223 84 110 58 102 8050 1500.0000000000 126 8050 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 12 31 1500.0000000000 1307.0575952423 94 100 3165.4361702127 False False 3067 3363 2635 2588 2221 4975 3894 4379 5996 3322 2942 4122 2022 5527 2422 4350 4841 3078 4627 4549 4203 2583 3132 3525 3955 1929 2808 3876 2654 1990 3489 2310 2698 3166 1944 2934 2996 2867 3551 2370 4058 4024 2208 2957 2962 3630 2274 1800 3592 2947 2277 1286 2564 3452 3545 3329 3644 2682 2440 1291 2325 3937 3182 3649 2528 3816 3453 1347 2273 3943 5800 2896 1803 3480 2674 2970 2874 3983 2047 3053 3300 3370 3479 4781 4416 2018 3903 2779 2802 2297 2255 3725 3039 2492 8051 1513.7800000000 126 8051 5 5 1513.6700000000 1514.0000000000 0.3300000000 166 668 8.0000000000 1 3 1513.8700000000 196.0076799608 5 100 481.0000000000 False False 860 776 284 198 287 8052 1522.5100000000 126 8052 110 79 1521.6200000000 1524.9100000000 3.2900000000 170 9376 1.0000000000 1 1 1522.5100000000 187.2278481012 79 100 187.2278481012 False False 123 97 90 76 106 136 138 105 2110 156 89 100 96 75 80 88 100 87 139 90 248 106 98 200 1225 200 164 71 577 92 188 147 176 108 115 112 253 125 141 98 204 154 150 103 130 71 79 261 116 118 85 119 74 149 113 94 64 65 145 52 124 70 100 90 94 91 107 88 818 94 1297 145 133 120 82 187 150 61 69 8053 1528.5900000000 126 8053 67 61 1528.2000000000 1529.9600000000 1.7600000000 171 9377 1.0000000000 1 1 1528.5900000000 132.6393442622 61 100 132.6393442622 False False 121 104 208 134 140 112 152 117 67 130 104 171 91 139 207 211 121 189 221 114 64 179 152 156 93 95 112 315 152 66 149 291 166 67 71 124 269 106 161 148 52 108 241 110 60 169 60 198 70 95 83 86 63 135 173 178 73 77 93 58 120 8054 1544.3500000000 126 8054 5 5 1544.1200000000 1544.6800000000 0.5600000000 179 6019 2.0000000000 2 4 1544.6300000000 508.7001790258 5 100 532.8000000000 False False 941 400 385 388 550 8055 1570.8400000000 126 8055 73 69 1570.2300000000 1571.6400000000 1.4100000000 191 1061 0.8000000000 4 15 1571.3100000000 2665.6515620974 69 100 1210.0869565217 False False 63 277 209 213 274 278 188 21412 194 92 235 159 158 97 104 238 70 53 172 173 212 172 10924 414 74 93 97 11886 177 175 451 72 254 124 104 77 201 141 169 205 70 166 230 127 391 195 130 175 247 263 415 60 120 116 162 204 70 77 8876 66 19665 104 174 173 60 138 75 110 156 8056 1583.5400000000 126 8056 38 34 1583.2100000000 1584.4600000000 1.2500000000 197 1024 0.9130434782 19 23 1583.6100000000 204.2691817112 34 100 338.7352941176 False False 416 59 83 67 362 429 190 282 676 144 190 533 514 263 293 92 666 360 528 798 440 345 495 417 649 382 459 62 72 113 289 336 374 139 8057 1594.1000000000 126 8057 9 6 1593.5600000000 1594.8400000000 1.2800000000 204 9372 1.0000000000 1 1 1594.1000000000 69.1666666666 6 50 69.1666666666 False False 82 60 56 62 83 72 8058 1601.4300000000 126 8058 31 25 1600.5900000000 1602.6100000000 2.0200000000 206 940 0.8000000000 9 10 1601.6900000000 340.2427070454 25 100 268.6800000000 False False 91 377 349 129 408 162 289 419 137 150 88 591 106 204 500 353 59 586 247 509 152 93 175 277 266 8059 1608.1800000000 126 8059 5 5 1608.0100000000 1608.3800000000 0.3700000000 208 923 1.0000000000 1 2 1608.2400000000 140.6945695977 5 100 164.4000000000 False False 177 317 144 103 81 8060 1613.4800000000 126 8060 40 34 1611.6700000000 1614.2800000000 2.6100000000 210 9373 1.0000000000 1 1 1613.4800000000 163.6764705882 34 100 163.6764705882 False False 95 73 160 179 66 112 115 59 121 281 223 135 106 494 59 91 193 270 290 248 315 67 238 155 230 67 93 114 186 125 125 64 233 183 8061 1629.4900000000 126 8061 33 33 1628.4500000000 1630.0900000000 1.6400000000 220 9374 1.0000000000 1 1 1629.4900000000 480.1818181818 33 100 480.1818181818 False False 538 153 67 539 917 249 123 1010 518 353 988 150 290 126 1424 755 104 987 616 784 62 129 52 1260 137 66 946 490 394 199 193 1128 99 8062 1632.5200000000 126 8062 84 78 1631.7500000000 1634.3900000000 2.6400000000 221 7292 2.0000000000 1 1 1632.5200000000 566.0256410256 78 100 566.0256410256 False False 159 297 312 689 818 134 110 364 728 164 536 955 705 167 275 540 875 190 338 693 122 705 246 306 1651 1012 794 678 195 156 1253 406 219 1162 81 541 721 359 916 908 1094 1089 447 286 102 65 90 709 697 199 198 394 291 938 429 896 377 514 797 834 507 684 944 1401 442 1145 959 170 1041 688 462 390 884 473 357 417 142 1118 8063 1645.3000000000 126 8063 7 6 1645.0500000000 1645.7400000000 0.6900000000 228 9375 1.0000000000 1 1 1645.3000000000 103.1666666666 6 60 103.1666666666 False False 219 51 78 74 61 136 8064 1663.5700000000 126 8064 5 5 1663.3900000000 1663.7000000000 0.3100000000 236 1145 0.7777777777 16 63 1663.6800000000 2197.2323909306 5 100 3524.8000000000 False False 4461 3011 2158 3247 4747 8065 1667.0000000000 126 8065 53 48 1666.2900000000 1669.4200000000 3.1300000000 236 1161 1.3333333333 4 15 1667.8200000000 1734.6131025272 48 100 732.3541666666 False False 137 204 166 1924 2732 184 143 1150 178 271 283 1742 2643 60 73 556 144 1176 231 140 1350 1145 80 1113 2719 2926 148 102 68 2847 782 2667 138 216 63 59 180 165 64 83 262 63 86 696 1873 87 940 94 8066 1701.3000000000 126 8066 5 5 1700.7900000000 1701.8200000000 1.0300000000 248 9335 1.0000000000 1 1 1701.3000000000 65.2000000000 5 60 65.2000000000 False False 72 77 57 59 61 8067 1706.7600000000 126 8067 82 78 1706.3100000000 1707.1500000000 0.8400000000 250 1598 3.0000000000 1 1 1706.7600000000 212.5000000000 78 100 212.5000000000 False False 190 186 91 244 196 290 263 134 62 173 378 99 339 275 99 150 521 213 107 216 260 398 56 361 75 151 93 76 309 150 148 206 144 247 204 365 232 246 549 176 113 71 145 310 117 371 470 634 192 309 125 111 101 206 145 76 279 187 405 188 168 138 179 84 62 157 83 275 87 98 190 114 355 112 106 565 359 216 8068 1710.1100000000 126 8068 15 14 1709.6700000000 1710.3400000000 0.6700000000 251 9334 1.0000000000 2 2 1710.0000000000 100.0000000000 14 67 71.6428571428 False False 55 79 85 67 88 72 60 80 66 59 90 67 71 64 8069 1718.0800000000 126 8069 20 17 1717.6000000000 1718.6400000000 1.0400000000 254 7226 1.0000000000 2 4 1718.1000000000 169.6558140010 17 83 84.5882352941 False False 61 80 61 56 146 71 66 85 64 82 71 95 59 85 75 110 171 8070 1722.7500000000 126 8070 86 83 1722.2400000000 1723.6300000000 1.3900000000 256 1397 0.4000000000 46 75 1722.5800000000 4434.7832771805 83 100 333.0481927710 False False 188 153 105 117 115 342 237 111 4077 71 154 413 97 232 268 153 121 530 155 147 194 180 493 1816 312 105 172 153 1472 83 348 111 219 261 87 201 134 494 148 306 67 760 190 82 57 125 179 164 345 539 679 155 194 179 110 90 222 157 72 209 192 309 123 134 116 165 96 64 118 80 1174 87 257 3075 95 200 101 324 78 96 599 274 236 8071 1733.1600000000 126 8071 42 38 1732.7000000000 1733.6500000000 0.9500000000 259 1808 2.6363636363 3 11 1733.2200000000 4931.5015458667 38 100 877.0263157894 False False 149 57 7231 99 97 74 65 181 191 51 112 4645 234 5302 140 85 139 69 171 67 160 135 165 174 101 156 167 160 86 88 250 4017 172 7779 128 121 158 151 8072 1742.9400000000 126 8072 8 5 1742.6300000000 1743.5200000000 0.8900000000 262 1717 0.8333333333 24 24 1743.0400000000 100.0000000000 5 100 194.4000000000 False False 358 174 128 77 235 8073 1747.7900000000 126 8073 86 84 1747.2900000000 1748.4100000000 1.1200000000 265 1739 0.7894736842 13 19 1747.7800000000 242.3154473309 84 100 450.2976190476 False False 485 453 112 204 367 307 688 582 289 104 145 399 810 236 655 637 339 301 1083 423 350 94 498 491 976 712 228 389 195 143 760 374 447 549 287 514 404 911 520 594 117 1502 354 199 156 310 556 328 734 1055 1439 444 515 434 260 250 447 333 207 114 627 404 783 411 355 315 492 217 179 168 300 203 213 613 136 255 428 261 668 252 200 1240 714 582 8074 1750.3000000000 126 8074 5 5 1750.0900000000 1750.7100000000 0.6200000000 265 9337 1.0000000000 1 2 1749.1200000000 100.0000000000 5 100 277.4000000000 False False 472 159 241 85 430 8075 1759.0600000000 126 8075 15 10 1758.7600000000 1760.0600000000 1.3000000000 271 9338 1.0000000000 1 1 1759.0600000000 79.8000000000 10 50 79.8000000000 False False 68 141 87 68 56 56 73 82 65 102 8076 1767.3600000000 126 8076 23 22 1765.4300000000 1767.9000000000 2.4700000000 272 1710 1.0000000000 2 2 1767.3000000000 100.0000000000 22 100 151.2272727272 False False 157 166 62 133 114 310 64 139 179 67 201 144 409 367 249 139 69 80 65 70 74 69 8077 1771.0000000000 126 8077 8 7 1770.5500000000 1771.1900000000 0.6400000000 273 9336 1.0000000000 1 1 1771.0000000000 65.8571428571 7 60 65.8571428571 False False 65 80 68 63 56 65 64 8078 1774.7600000000 126 8078 5 5 1774.6500000000 1774.9600000000 0.3100000000 276 1614 0.5483870967 3 31 1775.0500000000 2922.5199872317 5 100 6725.8000000000 False False 8541 5339 4309 6238 9202 8079 1776.9100000000 126 8079 69 64 1775.8900000000 1777.6100000000 1.7200000000 276 1629 2.0000000000 1 1 1776.9100000000 145.2187500000 64 100 145.2187500000 False False 91 140 78 78 82 211 159 96 117 254 150 157 70 98 259 120 72 111 118 236 202 111 229 124 73 155 129 121 245 131 146 314 93 88 162 100 200 257 346 88 86 93 79 127 116 122 151 238 127 69 86 115 50 72 80 231 94 152 73 161 83 359 181 338 8080 1785.6600000000 126 8080 13 13 1785.2300000000 1786.0900000000 0.8600000000 278 9340 1.0000000000 1 1 1785.6600000000 69.7692307692 13 67 69.7692307692 False False 57 65 89 62 52 89 76 55 69 79 62 78 74 8081 1791.2800000000 126 8081 33 29 1790.0000000000 1792.4000000000 2.4000000000 280 2196 43.0000000000 1 1 1791.2800000000 568.7931034482 29 100 568.7931034482 False False 60 106 53 3776 61 87 64 59 55 57 2577 2377 63 62 84 86 61 96 77 59 59 66 57 2356 3785 68 58 55 71 8082 1800.0000000000 126 8082 94 94 1799.8000000000 1800.1400000000 0.3400000000 283 5781 1.0000000000 12 28 1800.0000000000 686.1921549417 94 100 3044.8617021276 False False 2719 2937 2149 2218 2014 3971 3985 3763 4578 4966 2965 4122 2523 4326 2294 3844 4025 2872 4811 4069 3433 2091 3265 3303 3559 2415 4126 4009 2249 1985 3188 3249 2255 2788 1791 2545 2538 2341 2893 2212 4315 3752 2343 2572 3082 4120 2655 2192 3002 2695 2473 1645 2487 3555 3753 4130 3191 2608 2438 1721 1993 3289 2800 3306 2137 3311 3056 1651 2552 3548 4823 2736 2087 2806 2437 2561 2639 3448 2004 2664 4259 3005 3645 6767 3725 2365 2814 3035 2380 2435 2070 4502 2773 2479 8083 1804.7700000000 126 8083 83 83 1803.6600000000 1806.6200000000 2.9600000000 284 2071 3.5000000000 4 4 1804.7800000000 100.0000000000 83 100 770.4578313253 False False 1354 1512 486 2198 187 1106 450 802 127 210 1262 123 659 146 719 1936 1542 173 1862 1616 642 623 245 504 117 255 1231 107 462 1143 689 570 1842 611 1023 366 1263 621 1546 267 327 645 393 158 602 471 183 1343 534 130 204 1635 364 619 1597 1610 1524 544 210 438 1395 224 2076 167 1108 1421 1019 768 446 298 1216 1580 110 119 1726 1440 139 1153 158 294 122 133 708 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8084 1813.6400000000 126 8084 89 87 1812.2100000000 1814.3700000000 2.1600000000 287 1851 0.5865384615 93 104 1813.6900000000 196.2415969976 87 100 1192.7701149425 False False 909 655 621 1760 2347 1077 1923 1204 1170 151 1732 2053 1551 995 2083 139 1502 1680 1342 1484 1787 769 1397 1194 1266 135 1262 1368 1808 480 62 785 1559 77 1928 2200 584 1981 625 1227 791 1548 462 1638 1228 1329 900 1303 2098 2118 1185 1251 1190 871 1915 80 2027 1776 1658 108 314 378 809 2415 1850 1426 2201 744 663 951 633 701 792 113 975 2323 126 969 1798 1548 1599 938 1800 516 1197 1568 76 8085 1816.4500000000 126 8085 24 24 1815.2200000000 1817.8200000000 2.6000000000 287 1974 4.0000000000 1 1 1816.4500000000 1368.3333333333 24 83 1368.3333333333 False False 1310 2330 680 1317 1845 973 1908 1256 921 1051 2183 1613 964 1048 795 1982 1254 1010 1148 1639 1024 1568 2068 953 8086 1825.1600000000 126 8086 6 6 1824.6800000000 1825.4800000000 0.8000000000 291 9339 1.0000000000 1 1 1825.1600000000 81.6666666666 6 33 81.6666666666 False False 57 58 126 119 67 63 8087 1835.5700000000 126 8087 5 5 1835.5200000000 1835.8200000000 0.3000000000 294 1829 0.7282608695 50 92 1835.6200000000 294.1000693455 5 100 568.2000000000 False False 1084 459 407 158 733 8088 1840.3000000000 126 8088 80 74 1839.4900000000 1841.2900000000 1.8000000000 296 2611 27.0000000000 1 1 1840.3000000000 176.8918918918 74 100 176.8918918918 False False 75 98 91 127 70 112 197 158 66 1787 79 195 161 110 61 81 135 122 163 117 134 66 122 107 163 609 187 135 87 62 542 74 179 80 136 277 66 71 88 435 66 197 120 105 71 124 72 81 267 165 144 82 78 88 120 186 316 51 69 117 127 177 84 179 79 114 1131 137 54 171 218 69 320 86 8089 1848.3500000000 126 8089 5 5 1847.6600000000 1848.5500000000 0.8900000000 301 2516 1.3333333333 3 3 1848.2300000000 100.0000000000 5 100 343.0000000000 False False 725 106 196 83 605 8090 1851.0000000000 126 8090 80 76 1850.3100000000 1851.8600000000 1.5500000000 301 2495 0.4640000000 47 125 1851.0500000000 5222.5209237263 76 100 958.8815789473 False False 1145 218 114 108 132 417 132 435 179 658 181 1320 209 198 145 3894 2182 174 513 298 1813 856 1233 61 252 297 69 6225 101 5551 854 301 137 6396 143 4316 88 5041 418 209 143 451 107 1052 4362 2437 184 237 167 192 160 101 197 106 145 3227 120 292 135 185 162 125 77 274 715 1382 113 640 295 2948 1067 116 127 3486 236 99 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 8091 1860.4100000000 126 8091 72 70 1859.7800000000 1861.1000000000 1.3200000000 304 2385 0.4844720496 50 161 1860.5200000000 2866.4962863896 70 100 723.7428571428 False False 778 128 82 104 277 250 75 932 123 69 914 140 131 75 2806 1420 108 424 179 1295 754 841 181 496 4469 53 3604 591 201 90 4244 72 2904 3548 288 165 79 263 75 707 2900 1862 107 181 122 110 74 59 114 112 2224 68 171 65 107 88 77 157 597 902 75 1024 156 1980 651 87 58 2395 132 72 8092 1866.0200000000 126 8092 6 6 1865.6300000000 1866.4700000000 0.8400000000 305 2324 7.5833333333 8 12 1866.3600000000 252.3395799924 6 100 333.3333333333 False False 67 435 406 244 352 496 8093 1876.9800000000 126 8093 60 58 1876.2600000000 1878.3200000000 2.0600000000 308 3202 30.0000000000 1 1 1876.9800000000 511.7413793103 58 100 511.7413793103 False False 324 86 63 72 173 159 223 94 922 63 554 103 59 1385 775 150 150 627 558 477 61 72 407 65 2519 101 2183 300 83 2461 1871 1494 154 232 394 1482 590 124 100 107 81 130 89 1533 129 66 79 187 719 592 121 937 85 1202 406 1291 100 117 8094 1882.9800000000 126 8094 39 25 1881.2700000000 1884.5200000000 3.2500000000 311 3083 11.0000000000 1 1 1882.9800000000 123.9200000000 25 100 123.9200000000 False False 68 61 99 132 226 142 63 109 77 70 273 182 235 88 78 68 236 59 59 157 101 131 103 196 85 8095 1886.5300000000 126 8095 13 12 1886.2000000000 1887.2400000000 1.0400000000 311 9341 1.0000000000 1 1 1886.5300000000 71.9166666666 12 67 71.9166666666 False False 122 54 62 77 56 73 62 65 72 60 90 70 8096 1893.5600000000 126 8096 32 30 1892.7900000000 1894.3800000000 1.5900000000 313 3296 0.5652173913 14 23 1893.5800000000 203.0107856558 30 100 155.4666666666 False False 350 93 142 75 145 207 136 90 125 68 195 100 213 98 146 116 673 177 550 68 83 63 135 62 66 99 100 97 119 73 8097 1900.0000000000 126 8097 94 94 1899.8900000000 1900.2400000000 0.3500000000 314 5485 0.9500000000 14 40 1900.0000000000 1278.4701877024 94 100 4126.9255319148 False False 4169 3869 2536 3310 2656 5702 6064 5798 6226 5660 3815 5914 3585 6044 3244 4948 5823 4182 6920 6216 4745 2678 4845 4589 5557 2699 4422 5464 2964 2458 4275 3585 2997 4261 2094 3710 4038 3422 4288 2754 5824 5298 3562 3241 4641 5565 3398 2411 3820 3999 3246 1683 3480 4976 5603 6002 4428 3684 3190 1909 2954 4598 3935 4284 2716 4220 4064 1840 3254 5028 6977 3855 2440 3793 3153 3520 3479 4454 2267 3505 5049 4355 4990 7068 5203 3081 4331 4539 3134 3071 2443 6553 4049 3243 8098 1905.8800000000 126 8098 46 43 1905.2900000000 1906.9600000000 1.6700000000 315 9343 1.0000000000 1 1 1905.8800000000 106.8837209302 43 100 106.8837209302 False False 105 247 118 61 68 83 101 113 139 56 58 83 101 63 114 68 55 199 110 109 83 209 84 80 138 104 107 214 92 144 70 106 139 74 79 97 66 66 65 142 132 163 91 8099 1909.4200000000 126 8099 5 5 1908.9400000000 1909.7000000000 0.7600000000 315 3384 0.4444444444 7 36 1909.2200000000 471.8457497818 5 100 564.8000000000 False False 729 991 427 284 393 8100 1917.5400000000 126 8100 11 11 1916.5700000000 1918.4100000000 1.8400000000 316 9342 1.0000000000 1 1 1917.5400000000 172.4545454545 11 100 172.4545454545 False False 58 158 54 60 536 323 63 60 110 146 329 8101 1920.9900000000 126 8101 55 52 1920.4400000000 1921.5300000000 1.0900000000 316 2706 6.0000000000 1 1 1920.9900000000 144.1346153846 52 100 144.1346153846 False False 270 72 182 202 77 67 156 98 138 163 173 105 111 97 175 142 68 68 108 180 89 172 155 155 211 95 127 555 87 81 94 140 237 666 103 105 82 100 125 139 114 169 114 66 99 67 86 193 76 175 108 58 8102 1927.7600000000 126 8102 16 15 1926.5400000000 1928.7700000000 2.2300000000 322 2782 0.5833333333 23 24 1927.8200000000 164.9161877108 15 60 107.7333333333 False False 144 72 64 84 83 69 56 77 80 61 65 279 98 309 75 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 8103 1932.7400000000 126 8103 83 83 1932.2200000000 1933.6500000000 1.4300000000 323 2972 0.4285714285 10 14 1932.7400000000 172.9419873754 83 100 365.8072289156 False False 584 302 337 186 239 1071 386 464 410 97 262 341 440 430 454 512 280 381 483 482 179 404 340 501 449 316 179 382 125 427 120 893 566 350 585 370 782 498 410 125 649 237 136 160 437 267 113 524 538 823 453 654 226 246 401 419 329 145 152 608 209 344 552 514 332 221 375 70 75 140 135 242 207 261 182 694 528 301 94 93 609 333 192 8104 1940.3600000000 126 8104 74 70 1939.4900000000 1941.0600000000 1.5700000000 326 2859 2.0000000000 1 1 1940.3600000000 289.3000000000 70 100 289.3000000000 False False 57 348 189 116 218 308 113 138 359 315 233 106 237 518 555 125 119 103 428 326 619 151 738 79 101 57 89 805 104 601 364 61 1088 65 513 730 574 500 152 476 241 332 773 416 470 296 317 85 514 133 289 95 218 78 222 81 85 188 84 226 107 183 87 84 361 67 469 64 566 342 8105 1944.1900000000 126 8105 5 5 1943.8100000000 1944.5000000000 0.6900000000 327 3016 2.0000000000 1 1 1944.1900000000 125.4000000000 5 100 125.4000000000 False False 172 134 95 66 160 8106 1950.1600000000 126 8106 68 60 1949.6200000000 1951.7500000000 2.1300000000 328 2995 1.0000000000 2 2 1950.2000000000 100.5698449410 60 100 144.1500000000 False False 223 69 69 64 483 149 100 77 121 100 150 246 175 88 114 97 146 127 167 150 51 83 93 388 189 68 275 125 204 137 96 248 62 74 118 86 152 198 392 191 221 64 70 99 145 136 181 77 101 139 128 76 116 54 78 312 139 173 112 83 8107 1955.4600000000 126 8107 20 16 1954.3300000000 1956.2300000000 1.9000000000 330 9345 1.0000000000 1 1 1955.4600000000 78.6875000000 16 67 78.6875000000 False False 75 95 100 62 137 74 79 78 89 66 58 71 75 71 69 60 8108 1959.1300000000 126 8108 5 5 1958.8800000000 1959.9900000000 1.1100000000 332 5911 0.4000000000 12 15 1959.5000000000 167.6473720027 5 100 180.4000000000 False False 431 142 127 52 150 8109 1967.0000000000 126 8109 34 27 1966.4100000000 1968.0500000000 1.6400000000 334 9344 1.0000000000 1 2 1966.9600000000 138.7393163452 27 100 103.6666666666 False False 134 68 194 74 85 93 66 149 143 60 69 99 191 86 79 82 126 134 99 111 137 68 121 59 68 103 101 8110 1984.1600000000 126 8110 5 5 1984.0400000000 1984.2800000000 0.2400000000 338 3770 37.0000000000 1 1 1984.1600000000 162.2000000000 5 100 162.2000000000 False False 208 167 85 127 224 8111 1997.4400000000 126 8111 51 43 1996.3400000000 1998.9500000000 2.6100000000 341 3846 0.5625000000 5 16 1997.3800000000 158.7510307112 43 100 101.5813953488 False False 61 135 71 100 96 228 201 72 64 170 58 137 92 79 71 100 74 71 111 65 78 60 70 145 84 98 88 59 122 121 66 108 106 154 83 67 80 217 156 100 71 106 73 8112 2022.1800000000 126 8112 72 62 2021.4600000000 2024.3100000000 2.8500000000 350 9347 1.0000000000 1 1 2022.1800000000 116.3064516129 62 100 116.3064516129 False False 155 90 56 74 273 99 116 69 110 105 108 117 121 118 84 88 71 90 116 188 152 72 62 85 257 189 77 206 98 179 117 128 171 81 63 64 104 76 134 118 249 149 160 97 72 132 68 285 84 85 111 68 65 83 76 64 168 118 64 132 124 76 8113 2047.5600000000 126 8113 48 42 2044.5600000000 2049.3200000000 4.7600000000 360 9346 1.0000000000 1 1 2047.5600000000 88.0000000000 42 100 88.0000000000 False False 61 85 115 89 53 92 150 145 94 122 100 70 115 92 58 66 57 78 122 97 74 63 72 104 66 83 106 137 128 57 52 97 69 73 71 75 98 66 82 106 67 89 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8114 2079.0500000000 126 8114 90 88 2078.2700000000 2080.5600000000 2.2900000000 374 3443 0.7272727272 82 99 2079.0900000000 170.9420537156 88 100 1014.9090909090 False False 453 353 2168 521 3262 4702 522 853 4660 1739 615 734 465 392 3794 189 490 786 920 536 600 278 804 622 787 1561 877 378 198 1550 1598 573 977 73 494 916 276 668 284 1468 418 670 166 830 1176 548 357 583 4727 392 899 753 882 383 571 127 417 502 683 159 2164 378 394 247 4710 631 4441 3394 309 487 424 216 67 551 604 466 763 1996 872 184 418 672 292 494 163 1051 4470 75 8115 2091.4800000000 126 8115 27 24 2090.5500000000 2092.1900000000 1.6400000000 378 3596 1.0000000000 5 6 2091.5900000000 143.1952112129 24 100 107.0000000000 False False 339 60 65 73 55 70 183 95 144 79 78 113 82 69 76 78 50 55 62 54 153 352 79 104 8116 2136.4900000000 126 8116 37 34 2135.6300000000 2137.9700000000 2.3400000000 394 4449 5.0000000000 1 1 2136.4900000000 89.2352941176 34 100 89.2352941176 False False 67 103 54 112 71 104 67 95 123 87 69 68 125 77 87 78 162 93 98 115 71 92 84 131 102 56 61 58 103 79 62 136 65 79 8117 2142.4000000000 126 8117 72 72 2141.4500000000 2144.5800000000 3.1300000000 395 4300 0.9328859060 87 149 2142.3100000000 2087.9883715476 72 100 1934.1666666666 False False 418 2671 481 4638 383 943 2070 1501 721 5870 714 362 752 3603 5232 1415 607 3756 140 1176 1391 5966 1271 2571 452 624 5718 4728 4368 298 679 2676 6981 3646 4738 115 5404 1484 761 209 1982 636 3474 1304 1238 1558 3659 1423 3653 3848 4572 451 320 3380 949 659 675 1041 3000 457 88 209 921 529 199 2842 981 257 649 119 1546 1108 8118 2192.4100000000 126 8118 5 5 2191.8500000000 2192.6100000000 0.7600000000 409 6320 0.3750000000 2 8 2192.6400000000 290.7127531195 5 100 659.2000000000 False False 287 1014 1288 100 607 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 8119 2200.0000000000 126 8119 94 94 2199.6400000000 2200.1900000000 0.5500000000 411 5530 1.0000000000 16 47 2200.0000000000 1210.4350128092 94 100 3156.3191489361 False False 3145 3331 1734 2501 1658 4906 3844 4427 5106 3939 2544 5760 2343 4756 2682 3688 5087 3416 5063 4753 4151 2197 3904 3629 3875 2335 3139 4120 2351 1557 4265 2221 2190 3308 1291 3095 2575 2512 2934 2430 5195 4665 2397 2791 3419 4662 2273 1639 2946 3296 2365 1188 2766 3670 3924 5037 3635 2719 2298 1102 2269 3863 3106 3003 2351 3716 3267 1156 2234 4279 5306 3216 1630 3208 2509 2480 2878 3559 1296 2778 2882 3087 3424 5140 4403 2043 3420 3069 2267 2172 1743 5253 2965 1973 8120 2244.6000000000 126 8120 84 59 2241.2900000000 2245.8900000000 4.6000000000 427 3983 2.0000000000 1 1 2244.6000000000 103.8983050847 59 100 103.8983050847 False False 67 77 152 88 119 130 67 176 58 80 64 113 189 120 75 155 62 95 78 133 53 105 89 70 119 119 265 68 80 180 75 134 116 111 78 119 167 103 87 111 81 150 150 198 77 97 74 87 84 83 59 81 53 78 113 81 77 69 91 8121 2266.7200000000 126 8121 5 5 2265.6100000000 2267.4000000000 1.7900000000 432 9349 1.0000000000 1 1 2266.7200000000 356.8000000000 5 60 356.8000000000 False False 197 222 62 61 1242 8122 2286.4800000000 126 8122 70 64 2284.4700000000 2289.7600000000 5.2900000000 438 4067 0.9178082191 83 146 2286.2100000000 592.3627132598 64 100 2518.7187500000 False False 2625 1678 2452 2359 95 3878 3332 4223 2081 1824 3059 4963 3749 2034 1042 2854 2250 4813 84 5081 1374 506 4330 2504 3290 1602 1976 1736 5061 2321 3574 687 4209 4559 4070 1157 1641 2086 5136 5243 5221 2377 864 2002 2043 2795 435 2132 3964 1851 1206 634 1171 1046 83 3278 79 1208 1623 4910 1669 3287 486 5296 8123 2291.2000000000 126 8123 58 58 2290.5400000000 2293.2100000000 2.6700000000 438 4062 0.8023255813 71 86 2291.2600000000 1224.6720111167 58 100 376.9655172413 False False 345 166 222 201 419 290 725 163 175 242 1478 551 160 85 271 214 549 716 75 56 411 219 369 238 163 149 911 204 336 70 434 800 417 86 140 158 730 1287 1625 207 71 167 208 216 181 608 166 108 54 94 460 118 132 933 230 335 67 1659 8124 2301.6300000000 126 8124 25 25 2300.3200000000 2302.3700000000 2.0500000000 440 4664 34.0000000000 1 1 2301.6300000000 211.2800000000 25 100 211.2800000000 False False 116 360 70 215 67 443 203 270 76 173 70 88 86 107 63 62 375 512 192 221 193 381 310 81 548 8125 2323.3800000000 126 8125 7 6 2323.2100000000 2324.5200000000 1.3100000000 450 6680 4.0000000000 1 1 2323.3800000000 75.1666666666 6 17 75.1666666666 False False 100 98 63 52 79 59 8126 2337.1500000000 126 8126 5 5 2336.6200000000 2337.3300000000 0.7100000000 455 9348 1.0000000000 1 1 2337.1500000000 147.8000000000 5 100 147.8000000000 False False 165 138 97 141 198 8127 2341.9300000000 126 8127 5 5 2341.7600000000 2342.3800000000 0.6200000000 457 4621 0.8333333333 45 48 2341.8200000000 150.9661147694 5 100 201.6000000000 False False 251 192 118 152 295 8128 2353.5800000000 126 8128 5 5 2353.3200000000 2354.1300000000 0.8100000000 462 9302 1.0000000000 1 1 2353.5800000000 97.4000000000 5 100 97.4000000000 False False 111 112 72 62 130 8129 2408.7600000000 126 8129 5 5 2408.4700000000 2409.1300000000 0.6600000000 481 9303 1.0000000000 1 1 2408.7600000000 164.6000000000 5 80 164.6000000000 False False 195 215 168 50 195 8130 2458.1000000000 126 8130 17 17 2457.0800000000 2459.4300000000 2.3500000000 492 5567 0.4000000000 9 10 2458.2200000000 198.0052965141 17 100 134.2352941176 False False 75 307 66 85 74 134 328 58 69 184 65 61 79 169 376 96 56 8131 2572.1300000000 126 8131 12 12 2571.4000000000 2572.6400000000 1.2400000000 524 4970 0.3076923076 13 26 2571.9200000000 140.5525371756 12 67 76.7500000000 False False 61 52 137 96 80 57 83 69 58 81 78 69 8132 2586.5400000000 126 8132 16 14 2585.6700000000 2587.2800000000 1.6100000000 527 6588 1.0000000000 1 4 2586.5800000000 117.0214002473 14 50 77.9285714285 False False 76 77 98 113 69 80 67 83 77 68 88 59 64 72 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 8133 2621.1400000000 126 8133 89 88 2619.3100000000 2622.9900000000 3.6800000000 531 5012 0.6558441558 123 154 2621.2200000000 449.8654261516 88 100 1215.8863636363 False False 1068 953 591 1544 1116 1653 1996 1697 1433 221 1901 1145 1526 1295 1637 726 771 1933 1970 1605 1217 614 1733 1879 1730 157 1803 672 1199 924 98 525 2119 314 1220 2017 699 1663 611 1542 1161 2096 410 2119 1371 1978 687 1658 1293 1286 1749 2033 1983 1060 1327 445 1870 1054 1818 462 426 575 876 1646 1971 1649 1710 1190 681 947 712 553 196 851 144 1301 1978 282 1400 1138 881 1739 664 1606 356 2102 1605 442 8134 2624.4100000000 126 8134 9 9 2623.8800000000 2625.0200000000 1.1400000000 532 9304 1.0000000000 1 1 2624.4100000000 1311.2222222222 9 83 1311.2222222222 False False 1262 539 1995 1722 1136 994 885 1622 1646 8135 2705.8800000000 126 8135 14 14 2704.5100000000 2706.7800000000 2.2700000000 557 6984 1.5000000000 1 2 2705.6600000000 119.6580663741 14 33 82.5714285714 False False 62 86 87 62 91 107 72 94 102 100 69 74 72 78 8136 2716.7800000000 126 8136 7 5 2715.8800000000 2717.1200000000 1.2400000000 561 4904 12.8888888888 7 9 2716.5000000000 102.9961959215 5 100 191.0000000000 False False 186 114 176 91 388 8137 2800.0000000000 126 8137 94 94 2799.5700000000 2800.3400000000 0.7700000000 578 5699 0.9534883720 19 43 2800.0000000000 506.6591193385 94 100 1237.6702127659 False False 1397 1068 648 921 363 2118 1940 1800 1822 1825 622 2443 864 1846 1145 1600 1663 1273 1876 2038 1741 1016 1726 1473 1118 1294 1054 1737 559 509 1958 891 749 952 542 1337 818 699 1087 833 2270 1950 1000 1124 1333 2089 995 799 1040 1051 878 494 1167 1770 1529 2230 1290 891 1095 670 992 1435 1037 1373 538 1399 1124 586 1149 1535 1893 1405 698 1225 860 909 1177 1187 492 831 995 1304 1388 1997 2051 1086 1285 1002 733 712 604 2195 1269 845 8138 2820.0300000000 126 8138 17 14 2818.2900000000 2821.2200000000 2.9300000000 581 6619 0.3571428571 24 28 2820.3600000000 129.8454391929 14 50 85.6428571428 False False 74 113 92 129 121 55 85 131 56 76 76 77 60 54 8139 2833.1500000000 126 8139 5 5 2832.8900000000 2833.7100000000 0.8200000000 585 5158 0.8395061728 135 162 2833.0900000000 231.0883151932 5 100 347.8000000000 False False 348 208 248 190 745 8140 2943.7300000000 126 8140 5 5 2942.7000000000 2943.8600000000 1.1600000000 606 9305 1.0000000000 1 1 2943.7300000000 87.4000000000 5 33 87.4000000000 False False 101 55 75 111 95 8141 2972.4600000000 126 8141 7 6 2972.3000000000 2973.4000000000 1.1000000000 614 9306 1.0000000000 1 1 2972.4600000000 101.0000000000 6 67 101.0000000000 False False 63 92 94 167 94 96 8142 3200.0000000000 126 8142 96 94 3198.8600000000 3200.8400000000 1.9800000000 663 5641 0.7878787878 19 33 3200.0000000000 267.2116357061 94 100 597.3510638297 False False 928 309 275 299 76 1559 834 579 602 1291 92 1488 528 568 773 784 568 490 574 1209 957 664 1123 915 299 906 214 931 142 143 1300 420 454 250 295 804 209 184 389 487 1529 1295 382 552 464 1452 588 335 400 289 397 340 657 1024 823 1533 471 368 650 464 600 992 226 510 119 487 449 335 585 407 808 673 279 532 459 423 470 338 157 270 204 746 392 1013 1319 598 427 353 208 157 282 1406 755 247 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 8143 3600.0000000000 126 8143 98 89 3598.8400000000 3601.0300000000 2.1900000000 769 5661 0.8461538461 18 26 3600.0000000000 544.0642415587 89 100 436.6516853932 False False 829 155 185 140 53 1873 434 253 290 1673 782 403 263 650 411 275 214 217 633 722 494 890 784 155 1086 83 710 854 301 335 87 228 607 79 111 154 348 1447 947 239 285 197 1756 484 175 176 105 203 277 411 609 517 1633 258 169 362 368 409 1115 100 262 246 206 228 390 163 335 308 139 258 230 273 168 162 120 121 650 163 769 1024 395 205 182 64 58 162 828 628 122 8144 985.6400000000 127 8144 5 5 985.1900000000 986.6800000000 1.4900000000 1 9310 1.0000000000 1 1 985.6400000000 73.4000000000 5 20 73.4000000000 False False 52 60 67 65 123 8145 999.8100000000 127 8145 38 34 998.8500000000 1000.8400000000 1.9900000000 6 9309 1.0000000000 1 1 999.8100000000 73.0294117647 34 67 73.0294117647 False False 63 59 70 101 96 74 75 106 72 72 64 68 69 66 61 75 76 70 75 81 77 90 88 66 66 59 80 77 60 63 77 76 53 58 8146 1007.1000000000 127 8146 6 5 1006.5400000000 1007.6000000000 1.0600000000 8 9308 1.0000000000 1 1 1007.1000000000 66.8000000000 5 17 66.8000000000 False False 74 66 69 64 61 8147 1015.0700000000 127 8147 7 6 1013.7300000000 1015.7900000000 2.0600000000 10 9307 1.0000000000 1 1 1015.0700000000 60.1666666666 6 33 60.1666666666 False False 55 51 68 63 57 67 8148 1022.2600000000 127 8148 56 50 1021.1700000000 1022.9200000000 1.7500000000 11 9314 1.0000000000 1 1 1022.2600000000 79.9200000000 50 83 79.9200000000 False False 55 87 89 94 105 94 75 63 83 95 81 105 99 60 84 91 58 82 73 93 61 65 66 62 97 87 83 79 60 75 96 82 63 63 65 64 78 63 79 163 73 83 65 99 109 53 89 61 80 67 8149 1026.4000000000 127 8149 95 94 1025.6700000000 1027.3100000000 1.6400000000 12 9313 1.0000000000 1 1 1026.4000000000 217.6702127659 94 100 217.6702127659 False False 205 208 169 190 189 287 223 266 289 253 212 288 155 314 181 288 255 225 268 281 241 214 231 267 238 203 227 252 227 143 273 153 171 222 170 235 176 176 173 143 261 267 174 199 205 294 133 152 230 221 193 182 170 202 261 256 154 162 191 179 211 277 188 242 176 251 239 251 174 224 291 202 168 210 190 184 210 254 241 203 215 219 302 207 287 185 179 244 199 209 204 267 217 174 8150 1031.9600000000 127 8150 95 94 1031.5200000000 1032.4900000000 0.9700000000 15 9312 1.0000000000 1 1 1031.9600000000 347.0531914893 94 100 347.0531914893 False False 337 271 343 340 355 462 351 386 496 398 328 518 247 456 302 303 481 447 438 509 450 303 422 384 295 353 341 431 356 302 474 196 239 377 197 343 247 319 202 181 501 502 296 382 338 395 182 188 440 403 292 179 246 398 459 408 241 306 359 191 289 429 255 355 338 379 420 210 284 385 510 352 157 358 291 312 354 479 295 358 361 372 537 259 470 338 245 439 299 302 228 500 259 318 8151 1044.3200000000 127 8151 11 8 1042.9900000000 1044.7300000000 1.7400000000 20 9311 1.0000000000 1 1 1044.3200000000 119.1250000000 8 100 119.1250000000 False False 76 64 54 244 252 62 67 134 8152 1048.2900000000 127 8152 110 85 1046.4200000000 1051.0600000000 4.6400000000 20 9318 1.0000000000 1 1 1048.2900000000 111.0470588235 85 100 111.0470588235 False False 76 82 86 83 150 144 104 121 78 117 107 108 180 62 162 228 58 132 175 150 92 108 107 103 112 76 105 65 129 88 89 123 59 93 73 75 172 128 93 157 95 87 131 99 92 107 95 71 103 74 109 79 55 158 168 155 159 120 96 83 146 159 128 63 97 105 95 120 180 136 81 104 119 112 64 234 120 97 108 62 84 102 140 104 93 8153 1060.5900000000 127 8153 5 5 1060.5100000000 1060.9000000000 0.3900000000 21 9317 1.0000000000 1 1 1060.5900000000 4233.0000000000 5 100 4233.0000000000 False False 3862 4037 4551 3922 4793 8154 1089.1500000000 127 8154 74 56 1087.1800000000 1090.7000000000 3.5200000000 27 9316 1.0000000000 1 1 1089.1500000000 117.1785714285 56 100 117.1785714285 False False 75 84 112 80 99 117 71 94 119 62 183 181 140 146 113 248 59 75 99 111 212 136 74 69 358 112 88 132 148 91 130 129 118 174 96 54 67 76 104 65 80 112 109 68 121 136 133 93 246 56 135 56 127 56 211 122 8155 1103.7300000000 127 8155 52 40 1102.4600000000 1104.6500000000 2.1900000000 30 9315 1.0000000000 1 1 1103.7300000000 75.4250000000 40 100 75.4250000000 False False 59 69 75 70 73 51 86 84 62 91 63 96 51 63 87 103 76 54 59 68 61 74 99 61 55 66 69 87 58 95 65 76 95 62 106 84 61 83 86 134 8156 1148.0400000000 127 8156 13 10 1146.8600000000 1148.9000000000 2.0400000000 40 9321 1.0000000000 1 1 1148.0400000000 65.0000000000 10 33 65.0000000000 False False 63 60 63 62 64 78 54 71 62 73 8157 1161.7600000000 127 8157 31 29 1161.2700000000 1162.4000000000 1.1300000000 42 9320 1.0000000000 1 1 1161.7600000000 74.6896551724 29 100 74.6896551724 False False 58 62 77 74 75 88 150 82 101 67 54 59 98 65 69 60 74 70 64 84 69 105 61 67 86 74 52 66 55 8158 1177.8300000000 127 8158 35 31 1176.9100000000 1179.3700000000 2.4600000000 49 116 3.0000000000 3 7 1178.0900000000 281.8226804550 31 100 450.5483870967 False False 811 63 461 777 138 725 322 100 135 544 636 634 509 87 898 808 829 742 580 758 600 343 229 63 554 853 52 117 362 170 67 8159 1192.5000000000 127 8159 64 56 1191.7200000000 1193.3400000000 1.6200000000 52 9319 1.0000000000 1 1 1192.5000000000 129.1071428571 56 83 129.1071428571 False False 96 212 59 54 176 81 127 75 89 55 80 115 144 125 72 75 115 137 123 113 73 118 249 107 163 145 197 114 102 247 148 91 202 156 73 181 125 138 164 178 83 207 153 165 208 117 153 113 136 108 86 113 78 74 172 170 8160 1197.0700000000 127 8160 81 81 1196.4900000000 1198.2500000000 1.7600000000 53 9322 1.0000000000 1 1 1197.0700000000 1024.7654320987 81 100 1024.7654320987 False False 841 1544 1044 448 587 1286 1404 1618 563 1068 1251 1904 810 1787 1592 1960 833 658 1032 1135 1452 520 856 592 1170 958 1271 352 1273 906 1175 767 1780 1289 759 751 797 616 1243 860 686 856 1010 786 763 401 952 1828 1074 799 769 418 1881 1144 1769 515 1492 891 582 1148 1242 2131 635 523 781 1217 1170 523 969 908 797 1269 974 668 1958 653 825 546 822 999 880 8161 1200.0000000000 127 8161 95 94 1199.3100000000 1200.4400000000 1.1300000000 53 6035 2.0000000000 1 1 1200.0000000000 2771.8297872340 94 100 2771.8297872340 False False 2267 3408 2539 2957 2520 3139 2514 4005 4518 2860 3428 4271 2193 4018 2101 3977 3440 2963 3270 4122 2570 2230 2914 3302 4454 2392 2283 3375 2260 2160 2374 2600 2677 1552 2158 2297 3371 2412 4149 2276 3227 3467 2724 2660 2684 3731 2639 979 2521 1731 2328 1316 2908 3430 2756 3147 3878 2124 2206 1117 2413 2889 4010 3602 2222 3496 1918 1351 2189 3364 4564 2102 1669 2558 2051 2407 1567 3576 2305 1483 2907 2195 3815 3577 2914 1915 3692 2757 1227 2894 2318 3547 2665 2504 8162 1205.3500000000 127 8162 33 19 1203.5300000000 1208.9400000000 5.4100000000 56 9323 1.0000000000 1 1 1205.3500000000 131.8947368421 19 60 131.8947368421 False False 83 110 369 176 113 111 109 129 158 273 50 149 170 100 90 66 92 85 73 8163 1236.9800000000 127 8163 28 24 1235.5700000000 1237.8700000000 2.3000000000 67 9324 1.0000000000 1 1 1236.9800000000 67.3750000000 24 50 67.3750000000 False False 71 56 66 82 56 66 65 56 64 103 86 77 61 62 73 75 63 68 53 61 74 60 56 63 8164 1243.3400000000 127 8164 7 5 1242.7500000000 1243.8400000000 1.0900000000 68 9325 1.0000000000 1 1 1243.3400000000 65.4000000000 5 33 65.4000000000 False False 57 67 67 63 73 8165 1253.6200000000 127 8165 50 36 1252.6100000000 1254.6700000000 2.0600000000 71 203 2.0000000000 1 1 1253.6200000000 122.0277777777 36 100 122.0277777777 False False 108 87 73 152 174 75 69 134 155 74 94 108 107 212 75 128 139 125 89 177 195 83 73 163 179 126 122 79 80 233 123 74 73 158 154 123 8166 1259.3800000000 127 8166 113 88 1258.6400000000 1260.3400000000 1.7000000000 72 9326 1.0000000000 1 1 1259.3800000000 112.7613636363 88 100 112.7613636363 False False 95 97 75 98 93 149 111 138 133 393 74 127 67 145 63 155 114 105 82 138 123 91 66 123 93 116 225 106 84 125 325 100 100 77 114 86 79 126 96 67 100 92 117 85 74 99 80 80 71 78 109 104 100 67 95 77 117 75 98 93 93 113 97 62 133 115 76 83 95 112 82 113 174 90 136 283 115 91 428 150 93 103 105 81 85 100 61 69 8167 1263.2400000000 127 8167 29 24 1262.7300000000 1264.1800000000 1.4500000000 73 5352 0.2800000000 17 25 1263.2800000000 134.6295200804 24 100 87.6666666666 False False 68 66 94 56 124 113 137 85 57 69 64 101 169 78 64 125 80 90 97 66 64 91 64 82 8168 1274.9900000000 127 8168 5 5 1274.8000000000 1275.2700000000 0.4700000000 77 219 0.8571428571 6 14 1274.9200000000 626.4853567255 5 100 985.4000000000 False False 1195 868 647 1074 1143 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 8169 1292.7900000000 127 8169 9 8 1292.3200000000 1293.1800000000 0.8600000000 84 6012 0.5000000000 15 18 1292.7900000000 213.3254645685 8 50 162.2500000000 False False 159 139 82 121 248 418 54 77 8170 1296.3100000000 127 8170 39 37 1295.6500000000 1297.7300000000 2.0800000000 85 324 4.0000000000 1 1 1296.3100000000 412.4054054054 37 100 412.4054054054 False False 936 73 97 121 471 944 197 697 391 145 177 860 708 868 614 95 1003 435 647 565 450 71 502 743 344 331 77 703 661 181 55 77 248 409 188 100 75 8171 1300.9600000000 127 8171 19 16 1300.3300000000 1301.8800000000 1.5500000000 89 9327 1.0000000000 1 1 1300.9600000000 180.6250000000 16 100 180.6250000000 False False 69 109 143 507 66 57 420 61 80 249 75 59 72 371 479 73 8172 1335.5900000000 127 8172 5 5 1335.4900000000 1335.6200000000 0.1300000000 103 404 0.8923076923 16 65 1335.6200000000 1288.6005207654 5 100 3647.4000000000 False False 5457 3585 3226 2086 3883 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 8173 1346.3700000000 127 8173 95 87 1345.6600000000 1347.2700000000 1.6100000000 110 383 0.5833333333 10 12 1346.3400000000 110.5135636893 87 100 319.7356321839 False False 213 467 990 344 683 970 141 859 130 122 232 62 307 704 259 334 184 112 333 393 212 95 93 216 185 114 697 122 556 176 225 324 131 585 251 227 134 319 204 371 179 196 379 79 59 266 142 720 242 344 108 120 383 164 347 233 294 265 176 1312 173 469 69 606 278 866 1545 500 326 306 244 231 245 252 177 77 181 372 95 305 87 195 100 149 112 471 302 8174 1355.5300000000 127 8174 6 5 1355.1700000000 1355.6000000000 0.4300000000 114 9328 1.0000000000 1 1 1355.5300000000 81.4000000000 5 40 81.4000000000 False False 61 59 68 69 150 8175 1370.2300000000 127 8175 17 15 1369.8300000000 1371.1700000000 1.3400000000 118 9329 1.0000000000 1 1 1370.2300000000 71.2666666666 15 50 71.2666666666 False False 78 65 80 58 60 57 78 74 74 72 69 84 68 70 82 8176 1391.4000000000 127 8176 8 7 1390.4700000000 1391.8200000000 1.3500000000 125 9331 1.0000000000 1 1 1391.4000000000 68.1428571428 7 67 68.1428571428 False False 62 54 68 79 71 78 65 8177 1395.5700000000 127 8177 5 5 1395.2200000000 1395.7700000000 0.5500000000 127 9330 1.0000000000 1 1 1395.5700000000 112.8000000000 5 100 112.8000000000 False False 131 120 91 74 148 8178 1406.5500000000 127 8178 9 7 1406.0200000000 1406.8600000000 0.8400000000 130 9332 1.0000000000 1 1 1406.5500000000 75.7142857142 7 33 75.7142857142 False False 59 102 87 66 95 61 60 8179 1414.0500000000 127 8179 5 5 1413.9300000000 1414.3200000000 0.3900000000 133 7042 1.0000000000 1 2 1414.1000000000 125.9406357695 5 100 522.4000000000 False False 647 419 351 613 582 8180 1418.9400000000 127 8180 46 40 1418.1300000000 1419.5400000000 1.4100000000 135 7190 0.6666666666 1 3 1418.7400000000 108.4305255960 40 83 72.0250000000 False False 59 66 55 68 86 98 113 96 62 78 64 91 79 61 79 67 63 92 65 61 66 74 72 62 94 59 76 55 72 59 77 83 72 55 61 72 59 60 86 64 8181 1445.4100000000 127 8181 5 5 1445.3700000000 1445.9200000000 0.5500000000 144 505 22.0000000000 1 1 1445.4100000000 260.0000000000 5 100 260.0000000000 False False 132 80 70 895 123 8182 1450.2500000000 127 8182 5 5 1450.1300000000 1450.4500000000 0.3200000000 146 6517 0.8000000000 1 5 1450.3100000000 236.6806410862 5 100 753.0000000000 False False 879 566 483 1048 789 8183 1455.5600000000 127 8183 78 65 1454.8800000000 1456.3300000000 1.4500000000 149 9333 1.0000000000 1 1 1455.5600000000 90.3384615384 65 100 90.3384615384 False False 85 71 109 103 63 108 91 80 163 106 132 74 89 61 107 90 78 64 74 120 90 123 114 85 57 70 69 109 99 122 73 125 113 86 66 76 75 70 91 90 101 116 91 69 97 111 172 83 81 59 100 74 59 94 80 110 67 87 71 90 57 104 62 86 80 8184 1462.8600000000 127 8184 70 65 1461.9700000000 1464.1100000000 2.1400000000 150 557 2.9285714285 5 14 1462.8600000000 1653.1382103720 65 100 505.9692307692 False False 66 213 2310 738 757 2812 188 2781 54 214 511 107 1196 58 501 607 55 109 391 79 112 237 1282 251 316 706 86 690 492 498 72 198 1174 229 535 670 275 167 146 608 440 307 261 76 502 341 597 68 1107 68 230 893 81 873 1842 205 147 72 82 147 67 84 222 148 1537 8185 1477.3400000000 127 8185 86 85 1476.6300000000 1478.2600000000 1.6300000000 156 736 0.8803418803 86 117 1477.3100000000 301.8080356608 85 100 783.5529411764 False False 1726 975 909 465 190 1929 931 1451 321 614 248 112 2355 207 777 796 233 412 2358 934 1696 650 611 323 187 631 919 788 211 1002 551 459 1304 596 1481 895 690 385 877 219 1016 453 686 344 1691 681 150 224 1053 535 448 874 512 511 320 899 360 609 623 825 896 66 203 2544 295 1393 768 1272 1184 1385 321 1450 247 1811 84 332 2010 965 376 1440 489 780 267 211 581 8186 1500.0000000000 127 8186 94 94 1499.7400000000 1500.2000000000 0.4600000000 162 5433 0.9032258064 10 31 1500.0000000000 1630.0810129742 94 100 3960.5000000000 False False 3916 4223 3344 3105 2711 6268 5099 5589 7719 4210 3669 5325 2539 7115 2980 5417 6322 3793 5801 5929 5094 3101 3916 4435 4973 2361 3555 4799 3222 2430 4462 3003 3250 3904 2389 3730 3715 3527 4397 2999 5260 5074 2699 3715 3693 4490 2655 2239 4486 3628 2887 1615 3251 4294 4473 4064 4617 3222 3185 1613 2849 4999 3897 4595 3081 4958 4264 1679 2884 4824 7363 3636 2105 4367 3242 3683 3657 4834 2514 3754 4185 4184 4220 6010 5429 2537 4973 3439 3545 2751 2848 4637 3840 3008 8187 1513.8700000000 127 8187 5 5 1513.4800000000 1514.0000000000 0.5200000000 166 660 0.7551020408 36 49 1513.8300000000 175.7370807091 5 100 478.6000000000 False False 894 823 251 168 257 8188 1522.3700000000 127 8188 87 58 1521.3800000000 1524.9200000000 3.5400000000 170 699 2.0000000000 1 1 1522.3700000000 150.6379310344 58 100 150.6379310344 False False 97 87 81 109 93 65 1258 92 86 80 62 68 84 85 81 78 77 67 140 941 154 107 380 155 99 128 152 100 130 81 143 122 130 81 74 71 173 78 115 65 58 63 106 61 84 66 81 73 57 516 68 654 103 94 81 72 142 89 8189 1528.4700000000 127 8189 83 74 1527.9800000000 1530.1900000000 2.2100000000 171 867 2.0000000000 1 1 1528.4700000000 146.3243243243 74 100 146.3243243243 False False 141 143 124 69 154 243 155 146 169 142 75 162 202 152 77 157 228 203 106 120 192 211 125 181 73 207 208 157 145 113 97 143 325 184 82 70 182 250 178 88 79 105 258 124 160 157 94 214 125 201 125 182 166 86 76 258 77 97 108 113 100 183 146 156 179 110 170 112 83 104 85 147 64 205 8190 1539.5600000000 127 8190 10 9 1539.2700000000 1539.8600000000 0.5900000000 174 5440 0.6666666666 2 3 1539.5400000000 163.5091575091 9 100 101.7777777777 False False 87 64 69 204 81 112 155 50 94 8191 1545.2900000000 127 8191 25 24 1544.4200000000 1545.5700000000 1.1500000000 179 6024 3.0000000000 1 1 1545.2900000000 103.2916666666 24 100 103.2916666666 False False 55 73 287 90 120 57 192 142 67 65 68 70 64 53 151 60 77 78 134 154 67 216 66 73 8192 1554.1600000000 127 8192 94 79 1552.3500000000 1554.7500000000 2.4000000000 184 9669 1.0000000000 1 1 1554.1600000000 127.2405063291 79 100 127.2405063291 False False 105 100 184 79 119 114 78 161 211 66 125 71 112 142 252 176 134 130 103 178 90 157 105 157 105 82 93 249 61 166 90 137 82 191 148 134 116 256 111 100 134 155 92 117 248 158 160 73 127 90 122 67 190 104 142 130 156 91 115 88 88 163 97 102 190 54 133 68 98 80 106 81 195 127 215 57 181 64 124 8193 1562.8400000000 127 8193 14 12 1562.0900000000 1563.4900000000 1.4000000000 187 6706 1.0000000000 2 2 1562.7800000000 121.2787350117 12 67 79.0833333333 False False 125 62 76 72 54 70 98 121 56 55 64 96 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 8194 1568.1200000000 127 8194 30 29 1567.5100000000 1568.7300000000 1.2200000000 189 836 0.1351351351 28 37 1568.1200000000 226.9898778881 29 100 112.2758620689 False False 119 113 73 91 206 146 82 88 80 157 103 129 58 69 120 135 121 63 233 62 68 117 185 99 73 119 65 89 193 8195 1571.5100000000 127 8195 81 80 1570.5500000000 1571.9300000000 1.3800000000 191 1054 3.4000000000 4 5 1571.5000000000 359.6221413396 80 100 596.8250000000 False False 189 300 642 325 621 780 88 677 1189 4852 413 339 682 164 570 143 317 1343 462 267 178 693 655 433 2288 584 208 362 2617 184 486 189 571 217 274 200 667 223 470 92 382 605 460 106 501 745 261 602 1134 856 261 291 283 266 430 320 118 230 110 650 608 386 715 221 192 176 99 258 2130 463 4037 311 243 918 256 271 95 1036 712 54 8196 1576.3200000000 127 8196 37 36 1574.8500000000 1577.6200000000 2.7700000000 193 6716 1.0000000000 1 2 1576.4200000000 100.0000000000 36 100 465.2500000000 False False 353 108 53 586 316 465 110 597 109 145 2560 99 2546 154 246 73 102 60 296 127 196 90 160 566 223 58 84 217 210 5034 56 199 176 133 83 159 8197 1583.4600000000 127 8197 34 26 1582.6700000000 1584.6000000000 1.9300000000 197 1030 0.5000000000 2 8 1583.6100000000 178.1570359505 26 100 101.4615384615 False False 118 93 117 51 63 143 140 112 81 83 166 75 132 154 99 78 131 83 169 105 102 55 73 71 86 58 8198 1601.4300000000 127 8198 47 41 1599.8400000000 1603.3300000000 3.4900000000 206 9670 1.0000000000 1 1 1601.4300000000 267.6829268292 41 100 267.6829268292 False False 87 54 67 91 123 525 74 477 187 643 75 75 237 427 101 657 182 62 262 145 926 82 252 646 560 103 658 401 775 101 62 237 60 123 76 142 137 280 58 385 360 8199 1612.4800000000 127 8199 56 53 1612.0300000000 1613.8800000000 1.8500000000 210 979 0.7586206896 10 29 1612.4600000000 1474.9171157164 53 100 876.0000000000 False False 1970 65 55 463 129 769 2451 438 461 3983 2983 358 85 100 191 895 256 67 81 372 75 148 1460 76 140 197 256 225 1239 718 358 91 950 3090 2969 354 357 399 3827 112 356 273 70 2766 269 69 273 2672 1733 545 210 3572 407 8200 1619.0700000000 127 8200 15 12 1618.7200000000 1619.7500000000 1.0300000000 215 9671 1.0000000000 1 1 1619.0700000000 70.8333333333 12 67 70.8333333333 False False 72 64 50 95 83 67 51 80 76 74 76 62 8201 1629.0500000000 127 8201 54 54 1628.3000000000 1629.9900000000 1.6900000000 220 1259 0.8400000000 14 125 1629.1000000000 9914.0201354801 54 100 10438.6481481481 False False 16295 350 125 3639 3198 296 22938 25158 13522 3139 32431 28330 9636 655 2456 30895 1590 290 762 2603 12830 1102 5886 36232 18991 8017 1358 79 35706 24800 23491 613 3059 2883 353 2531 37157 71 349 2251 564 9012 1717 2125 28351 1620 892 1601 24000 15061 13582 6409 38135 4551 8202 1632.4600000000 127 8202 19 18 1631.5400000000 1634.6900000000 3.1500000000 221 6220 0.3333333333 5 6 1632.4600000000 129.9433282940 18 80 156.9444444444 False False 91 63 601 100 103 381 122 300 129 79 90 113 97 89 59 54 63 291 8203 1645.3900000000 127 8203 65 57 1644.8200000000 1646.0100000000 1.1900000000 228 1357 1.2857142857 2 7 1645.4600000000 295.3350630703 57 100 187.8421052631 False False 88 124 468 70 187 197 177 543 84 74 96 255 255 75 78 86 77 333 167 110 167 164 310 104 77 71 201 224 74 465 130 181 53 719 205 219 175 137 87 763 75 833 72 71 60 132 67 110 77 118 90 258 99 121 80 254 120 8204 1663.6800000000 127 8204 5 5 1663.4900000000 1663.9000000000 0.4100000000 236 1163 15.0000000000 1 1 1663.6800000000 894.0000000000 5 100 894.0000000000 False False 1218 672 503 936 1141 8205 1666.9800000000 127 8205 47 46 1666.3600000000 1669.5200000000 3.1600000000 236 1164 3.0000000000 2 7 1667.2500000000 799.4073618938 46 100 784.6304347826 False False 137 78 183 1965 2752 167 133 1128 179 271 321 1897 2985 77 547 117 1118 243 140 1443 1043 69 1049 3329 3040 144 119 66 2859 760 2514 146 254 64 188 178 68 83 228 100 81 104 721 1809 85 1111 8206 1700.8800000000 127 8206 54 43 1700.0000000000 1702.1400000000 2.1400000000 248 1558 5.0000000000 1 1 1700.8800000000 146.4186046511 43 100 146.4186046511 False False 92 495 157 130 63 147 55 74 150 480 168 82 66 329 99 111 54 125 103 132 161 126 51 79 162 132 150 73 55 170 55 73 86 78 366 144 551 56 152 113 163 90 98 8207 1706.7500000000 127 8207 20 19 1706.2700000000 1706.9600000000 0.6900000000 250 1599 1.5000000000 1 2 1706.8200000000 100.0000000000 19 100 91.6842105263 False False 81 64 109 65 144 61 73 62 135 60 59 134 177 78 65 95 87 128 65 8208 1709.8900000000 127 8208 88 85 1709.2600000000 1710.4400000000 1.1800000000 251 1474 2.0000000000 3 4 1709.8800000000 106.3694679168 85 100 224.1411764705 False False 133 230 237 203 188 298 382 293 357 64 217 371 270 186 137 84 146 299 393 365 280 125 264 278 274 398 213 283 100 198 266 193 196 262 140 157 161 433 145 245 84 192 384 237 116 254 121 249 356 278 186 217 194 155 233 245 284 164 161 88 128 67 260 233 459 98 278 207 160 167 121 107 265 364 261 303 191 231 283 208 170 83 361 210 175 8209 1713.6400000000 127 8209 5 5 1713.3000000000 1713.7800000000 0.4800000000 252 1500 1.5000000000 1 4 1713.6400000000 121.3246013975 5 100 192.4000000000 False False 241 149 116 210 246 8210 1722.6700000000 127 8210 53 46 1721.8200000000 1723.5200000000 1.7000000000 256 1397 0.4000000000 68 75 1722.5800000000 1453.2707779038 46 100 178.7391304347 False False 71 50 58 104 67 1382 130 92 112 79 177 50 79 170 652 104 52 63 483 106 86 61 169 58 107 272 65 75 68 137 186 224 103 78 58 64 68 128 412 84 1049 75 150 175 98 91 8211 1733.3300000000 127 8211 7 7 1732.6200000000 1733.5900000000 0.9700000000 259 1805 0.7317073170 17 41 1733.3600000000 426.0632116266 7 100 648.5714285714 False False 1127 69 705 53 806 594 1186 8212 1738.8900000000 127 8212 8 8 1737.9300000000 1739.3000000000 1.3700000000 260 9673 1.0000000000 1 1 1738.8900000000 67.8750000000 8 50 67.8750000000 False False 77 71 68 65 74 56 63 69 8213 1743.0900000000 127 8213 6 5 1743.0400000000 1743.3500000000 0.3100000000 262 1717 0.8333333333 9 24 1743.0400000000 261.5096047256 5 100 520.0000000000 False False 1015 475 331 189 590 8214 1747.8200000000 127 8214 83 74 1747.0700000000 1748.3800000000 1.3100000000 265 1746 3.0000000000 1 1 1747.8200000000 146.8243243243 74 100 146.8243243243 False False 135 119 91 97 226 186 75 67 61 136 254 88 197 188 94 88 330 123 98 125 168 296 231 65 141 69 255 85 125 167 73 141 78 240 165 179 430 92 58 58 76 151 101 198 319 421 121 145 119 79 81 134 89 197 125 237 123 100 103 139 74 112 72 86 160 93 122 79 200 89 64 382 211 169 8215 1749.8900000000 127 8215 7 5 1749.3000000000 1750.2600000000 0.9600000000 265 9672 1.0000000000 1 1 1749.8900000000 116.2000000000 5 100 116.2000000000 False False 149 138 102 90 102 8216 1754.9700000000 127 8216 81 70 1754.0300000000 1755.9400000000 1.9100000000 269 1677 0.5000000000 5 12 1754.9400000000 319.7549391515 70 100 107.0000000000 False False 140 106 84 115 266 102 61 62 92 83 87 166 77 82 87 131 63 75 82 72 66 156 99 108 75 92 73 102 81 76 76 234 85 169 76 78 90 96 63 56 106 124 183 77 62 115 113 98 156 234 77 93 75 75 122 105 69 79 106 72 95 312 95 187 62 130 103 133 75 173 8217 1767.4400000000 127 8217 7 7 1766.7000000000 1767.7300000000 1.0300000000 272 7725 0.5000000000 3 4 1767.3500000000 104.2617028985 7 100 81.1428571428 False False 55 97 71 128 102 62 53 8218 1774.8600000000 127 8218 6 6 1774.6100000000 1775.2600000000 0.6500000000 276 1614 0.5483870967 15 31 1775.0500000000 560.0919033637 6 100 1041.3333333333 False False 1575 75 898 851 1153 1696 8219 1776.9100000000 127 8219 19 15 1776.1200000000 1777.3600000000 1.2400000000 276 9674 1.0000000000 1 1 1776.9100000000 73.2666666666 15 83 73.2666666666 False False 91 54 67 79 82 80 91 74 66 65 64 67 80 72 67 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 8220 1785.4700000000 127 8220 5 5 1785.1100000000 1785.5300000000 0.4200000000 278 1664 0.2777777777 28 36 1785.2200000000 116.5139455314 5 50 107.0000000000 False False 70 189 137 69 70 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 8221 1790.5900000000 127 8221 21 18 1789.8000000000 1792.0100000000 2.2100000000 280 2179 0.6533333333 50 75 1791.4600000000 1823.3806957901 18 100 1011.8333333333 False False 92 116 57 101 4396 75 2849 78 2651 58 82 100 82 120 63 2646 4582 65 8222 1793.3200000000 127 8222 14 14 1792.9300000000 1793.7500000000 0.8200000000 280 2198 4.0000000000 1 1 1793.3200000000 225.0000000000 14 83 225.0000000000 False False 166 402 130 55 108 233 170 71 579 350 192 161 109 424 8223 1800.0000000000 127 8223 94 94 1799.8700000000 1800.1100000000 0.2400000000 283 5781 1.0000000000 7 28 1800.0000000000 1455.8322087810 94 100 6476.8085106383 False False 5867 6340 4511 4695 4025 8455 8731 8044 9771 10685 6495 8610 5571 9497 4853 8333 8850 6092 10465 8711 7278 4403 6815 6758 7798 5042 8688 8434 4678 4119 6627 6950 4682 5806 3602 5455 5561 5009 6422 4541 9055 7915 4831 5401 6408 9167 5728 4663 6323 5572 5174 3488 5105 7561 7991 8959 6887 5507 5150 3671 4260 7012 6041 7026 4516 7047 6218 3502 5360 7760 10340 5701 4488 5912 5069 5414 5754 7308 4181 5565 9348 6415 7655 14677 7900 4929 6178 6429 4983 5183 4322 9495 5795 5212 8224 1804.7700000000 127 8224 86 86 1803.4800000000 1806.5100000000 3.0300000000 284 2071 3.5000000000 2 4 1804.7800000000 236.6088611637 86 100 1821.0465116279 False False 3450 3646 1222 5229 509 2635 118 1105 1974 168 453 3158 232 1670 328 1913 4662 3911 352 4564 3897 1643 1547 579 1245 82 453 2963 232 1177 98 2913 1664 1465 4542 1541 2420 884 3010 1300 3782 581 811 1579 850 320 1573 1103 430 3316 1139 295 440 4061 857 1560 4046 3974 3728 1423 528 1081 3520 147 451 5088 407 2617 3655 2547 1867 1177 761 3104 3794 287 219 4203 3692 297 2788 389 811 224 347 1787 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8225 1813.6800000000 127 8225 88 88 1811.9800000000 1814.3500000000 2.3700000000 287 1851 0.5865384615 33 104 1813.6900000000 1331.5129693682 88 100 8260.8295454545 False False 6356 4411 4373 13997 14618 7661 14383 8933 8688 346 11044 14137 10613 7048 13458 707 10800 13645 9237 11015 13447 5310 10094 8856 9801 368 9076 9771 13477 3152 176 5693 10316 452 13963 13397 3890 10357 4413 9032 5322 10322 3097 11059 8848 9033 6402 10634 14788 15957 8629 8933 8827 5890 13645 464 15563 12922 12645 609 1971 2588 5532 15756 14681 10475 13504 5370 4560 6757 4351 4925 260 5532 95 6688 15898 212 7227 13433 10997 10749 6669 11317 3620 8661 10563 462 8226 1815.7400000000 127 8226 11 11 1815.2200000000 1816.1400000000 0.9200000000 287 1914 3.5000000000 1 2 1816.2900000000 157.9237787727 11 83 12330.6363636364 False False 11262 13602 11866 11871 10811 10689 13640 15064 11833 13232 11767 8227 1817.5700000000 127 8227 11 11 1817.2200000000 1817.9300000000 0.7100000000 287 9675 1.0000000000 1 1 1817.5700000000 6398.4545454545 11 67 6398.4545454545 False False 5142 7540 5020 6283 7350 6248 6708 6263 7885 5672 6272 8228 1835.6300000000 127 8228 5 5 1835.3200000000 1835.6900000000 0.3700000000 294 1829 0.7282608695 52 92 1835.6200000000 276.9322409007 5 100 549.6000000000 False False 1073 440 397 133 705 8229 1840.1400000000 127 8229 88 79 1839.4500000000 1841.1900000000 1.7400000000 296 2595 2.2307692307 10 13 1840.3300000000 508.6813632406 79 100 251.1265822784 False False 77 126 156 182 102 170 254 239 173 2939 99 254 217 141 53 96 169 179 227 184 200 70 169 162 248 1013 226 186 171 89 863 101 243 120 231 382 98 90 133 619 95 281 167 145 92 203 110 97 315 259 161 147 93 117 176 215 447 88 62 108 171 185 257 65 101 92 89 375 148 130 1834 186 92 250 312 71 439 130 83 8230 1850.9800000000 127 8230 87 74 1848.1400000000 1851.8600000000 3.7200000000 301 2501 2.2800000000 4 25 1851.1100000000 2678.7507469141 74 100 666.0945945945 False False 759 148 81 88 100 295 93 308 161 635 125 897 134 133 112 2535 1467 125 337 158 1162 590 828 173 326 70 4089 80 3569 614 197 108 4256 107 2891 3260 253 117 104 278 89 723 2950 1695 102 181 76 146 109 76 147 74 120 2198 106 186 114 146 102 85 62 216 541 958 74 614 229 1941 725 72 94 2361 139 77 8231 1856.4400000000 127 8231 10 9 1855.8600000000 1856.8200000000 0.9600000000 303 9676 1.0000000000 1 1 1856.4400000000 71.4444444444 9 67 71.4444444444 False False 82 79 59 69 72 58 85 66 73 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 8232 1860.3900000000 127 8232 72 66 1859.8300000000 1860.9900000000 1.1600000000 304 2385 0.4844720496 55 161 1860.5200000000 2516.9483904159 66 100 667.7575757575 False False 715 116 72 106 235 203 79 715 99 798 99 121 100 2502 1223 97 352 166 1152 583 698 178 413 3862 55 3145 565 199 78 3725 58 2548 3237 232 107 70 219 69 615 2506 1715 89 148 119 80 76 97 61 109 1975 52 144 103 59 141 467 800 73 844 109 1737 588 85 2095 121 73 8233 1865.9700000000 127 8233 9 9 1865.7600000000 1866.9900000000 1.2300000000 305 2332 13.5714285714 3 7 1865.9800000000 695.5804243781 9 100 1693.2222222222 False False 114 52 3471 3012 1773 77 2489 57 4194 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 8234 1872.2300000000 127 8234 5 5 1871.9000000000 1872.3700000000 0.4700000000 307 2280 0.6451612903 34 62 1872.0900000000 374.7748475377 5 100 732.4000000000 False False 838 636 482 736 970 8235 1876.7800000000 127 8235 82 76 1874.8100000000 1877.6100000000 2.8000000000 308 3207 5.5000000000 3 6 1876.8000000000 1259.0203426822 76 100 834.7763157894 False False 631 203 164 61 179 346 288 468 216 2238 231 1069 117 142 125 2254 1551 101 297 331 1244 1461 1025 166 155 1026 129 4989 178 4397 561 201 86 5233 60 3728 3080 370 280 98 528 101 774 3025 1148 91 262 231 229 203 124 98 301 140 3089 99 296 122 131 148 72 374 1574 1207 279 2429 164 121 53 2413 786 238 62 2616 221 215 8236 1881.8600000000 127 8236 72 64 1881.0200000000 1885.0200000000 4.0000000000 311 3064 0.4814814814 39 81 1881.8200000000 1566.0332902847 64 100 344.5156250000 False False 829 58 54 96 237 163 362 214 743 102 68 67 1634 1209 60 73 287 239 502 242 260 160 73 64 133 86 661 226 255 134 294 236 61 150 60 287 1486 1580 96 132 80 67 60 61 62 144 1551 71 87 68 147 78 64 157 270 999 362 148 87 1166 749 179 1611 108 8237 1893.6200000000 127 8237 26 24 1892.8600000000 1894.1800000000 1.3200000000 313 3296 0.5652173913 17 23 1893.5800000000 167.6949354435 24 100 147.3333333333 False False 299 116 136 143 118 96 72 125 82 186 56 68 156 88 112 86 556 128 468 60 120 80 98 87 8238 1900.0000000000 127 8238 94 94 1899.7800000000 1900.1600000000 0.3800000000 314 5485 0.9500000000 7 40 1900.0000000000 3062.9360645414 94 100 9892.3723404255 False False 10159 9556 6140 7760 6406 13294 14436 14320 14694 13417 9635 13828 8614 14734 7900 12144 14016 9620 16979 15153 11093 6609 11433 11007 13750 6398 11170 13130 7080 5823 10184 8328 7098 9886 4903 8654 9491 8170 10485 6416 13636 12675 8271 7770 10849 13141 8195 5955 9026 9361 7707 4163 8203 11962 13245 14805 10680 8823 7741 4479 7044 11226 10004 10515 6715 10276 9349 4194 8064 12533 17464 9222 6142 8923 7610 8292 8469 10539 5449 8199 12043 10383 11679 16664 12542 7200 10763 10832 7353 7299 5803 15465 9411 7617 8239 1909.3000000000 127 8239 5 5 1908.9400000000 1909.7000000000 0.7600000000 315 3384 0.4444444444 36 36 1909.2200000000 100.0000000000 5 100 125.8000000000 False False 166 242 88 50 83 8240 1914.4800000000 127 8240 8 7 1914.1100000000 1915.0700000000 0.9600000000 316 9677 1.0000000000 1 1 1914.4800000000 64.2857142857 7 33 64.2857142857 False False 59 78 86 53 52 51 71 8241 1917.2800000000 127 8241 14 12 1916.9300000000 1918.0800000000 1.1500000000 316 2711 3.0000000000 1 1 1917.2800000000 212.5833333333 12 100 212.5833333333 False False 105 380 269 114 297 204 176 126 258 119 181 322 8242 1920.8200000000 127 8242 20 16 1920.1300000000 1922.2500000000 2.1200000000 316 2690 1.4444444444 7 9 1920.8200000000 227.1455795588 16 83 121.6875000000 False False 143 73 69 104 62 57 123 63 94 66 79 347 108 415 57 87 8243 1927.7200000000 127 8243 10 10 1927.2700000000 1928.4500000000 1.1800000000 322 2779 0.6500000000 7 20 1927.7900000000 150.0391245978 10 50 138.1000000000 False False 145 93 69 91 82 63 301 116 360 61 8244 1932.5800000000 127 8244 48 42 1931.9000000000 1933.2200000000 1.3200000000 323 9678 1.0000000000 1 1 1932.5800000000 95.3095238095 42 100 95.3095238095 False False 97 65 244 64 87 89 87 88 68 72 96 53 89 98 66 84 138 123 98 127 152 82 129 91 93 99 134 62 145 61 124 81 54 107 76 50 84 108 79 74 122 63 8245 1937.4000000000 127 8245 24 20 1936.6400000000 1938.2400000000 1.6000000000 326 2861 3.0000000000 1 1 1937.4000000000 428.3000000000 20 100 428.3000000000 False False 447 935 850 502 289 717 185 222 152 1009 300 421 230 331 634 63 134 160 374 611 8246 1940.1900000000 127 8246 86 86 1939.5700000000 1940.7600000000 1.1900000000 326 2842 1.1111111111 4 9 1940.1900000000 346.5138817162 86 100 1705.0930232558 False False 633 536 538 2001 1420 1273 1927 2732 835 318 2677 2136 1637 915 1862 260 437 2696 4216 1040 547 889 2478 2614 4623 368 5268 424 803 446 90 487 5623 118 793 4650 370 2059 507 8317 310 3939 372 5041 3618 2182 985 3572 1890 1548 5633 3215 3095 369 2280 156 1409 423 4357 259 136 188 520 954 2327 916 1456 637 473 1465 531 411 1297 679 1748 337 1371 711 629 2814 770 2578 579 4230 2553 112 8247 1944.3900000000 127 8247 5 5 1944.2600000000 1944.5700000000 0.3100000000 327 3008 0.3750000000 12 24 1945.1400000000 116.5625744194 5 100 205.8000000000 False False 236 159 154 172 308 8248 1946.6300000000 127 8248 31 29 1945.3900000000 1947.2300000000 1.8400000000 327 3019 5.0000000000 1 1 1946.6300000000 209.1724137931 29 100 209.1724137931 False False 389 490 663 85 125 346 100 267 68 129 55 96 78 69 67 545 362 52 479 104 298 253 83 58 75 176 88 142 324 8249 1954.7900000000 127 8249 8 6 1954.0400000000 1955.9500000000 1.9100000000 330 9679 1.0000000000 1 1 1954.7900000000 105.0000000000 6 67 105.0000000000 False False 174 59 105 52 155 85 8250 1959.9000000000 127 8250 66 61 1958.8800000000 1960.5200000000 1.6400000000 332 5909 0.0909090909 7 33 1959.7400000000 255.7138978040 61 100 123.5901639344 False False 75 73 151 77 202 81 119 210 293 61 77 123 68 140 320 61 133 124 84 124 103 137 98 64 164 83 146 54 101 60 105 445 283 133 59 64 140 68 262 122 76 93 112 67 117 86 55 91 71 61 137 136 120 107 103 88 117 94 95 314 112 8251 1964.6400000000 127 8251 53 38 1963.6000000000 1967.2900000000 3.6900000000 334 3702 1.0000000000 2 2 1964.5500000000 100.0000000000 38 100 86.2368421052 False False 98 54 141 106 95 56 93 140 58 88 75 70 125 94 83 71 65 148 67 106 104 93 74 94 73 92 56 125 53 73 90 82 60 84 73 60 80 78 8252 1978.5600000000 127 8252 48 38 1977.6200000000 1979.3700000000 1.7500000000 336 3727 1.0000000000 1 3 1978.5600000000 105.5995836222 38 100 85.6578947368 False False 83 86 60 78 122 65 69 76 90 118 101 74 110 60 66 112 83 108 206 94 102 85 81 66 72 60 82 65 55 101 91 62 53 79 66 70 95 109 8253 1984.1200000000 127 8253 5 5 1983.9200000000 1984.3700000000 0.4500000000 338 3740 0.9551282051 83 156 1984.1200000000 740.4107521301 5 100 1041.4000000000 False False 1358 1036 640 706 1467 8254 1987.3900000000 127 8254 40 35 1986.6000000000 1988.1300000000 1.5300000000 338 3745 0.2000000000 9 25 1987.3800000000 212.8560964873 35 100 113.4857142857 False False 60 74 148 114 75 81 65 90 240 120 101 132 140 100 88 121 148 99 122 178 106 107 61 67 109 154 224 67 77 68 100 121 130 168 117 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 8255 1997.3200000000 127 8255 88 86 1996.8700000000 1998.3600000000 1.4900000000 341 3840 0.9240506329 55 79 1997.3400000000 222.1688979554 86 100 505.5348837209 False False 130 288 538 1080 609 569 281 741 844 402 590 2085 614 252 463 462 1446 545 373 909 316 719 717 621 249 752 687 226 263 200 579 571 105 474 474 107 282 323 1088 172 446 175 304 853 459 224 717 574 1005 985 495 440 258 420 72 841 982 1409 215 154 191 596 603 489 198 644 282 313 376 224 65 535 291 412 311 423 897 273 543 492 212 190 237 852 575 78 8256 2003.0300000000 127 8256 6 5 2002.6600000000 2003.5100000000 0.8500000000 344 3911 0.3125000000 15 16 2003.1400000000 100.0000000000 5 83 88.2000000000 False False 59 133 80 106 63 8257 2045.8400000000 127 8257 24 22 2045.0000000000 2046.7200000000 1.7200000000 359 9652 1.0000000000 1 2 2045.5800000000 116.4093354210 22 60 80.9545454545 False False 97 66 113 87 70 100 86 89 92 68 81 81 71 81 56 83 71 83 118 71 65 52 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8258 2079.1000000000 127 8258 88 88 2078.6000000000 2080.4400000000 1.8400000000 374 3443 0.7272727272 36 99 2079.0900000000 947.7633570049 88 100 4665.4772727272 False False 2619 2022 7048 2986 10657 14742 3403 5155 14104 10775 3740 4610 2583 2284 12692 1011 2832 4483 5443 3676 3441 1559 4792 3646 4728 10095 5720 2020 1209 5250 10236 3335 5973 418 2918 5770 1706 4062 1599 8781 2188 4072 951 5283 7019 3056 1868 3778 14217 2284 5851 4668 5678 2436 3209 684 2347 2998 3750 813 6585 2004 2146 1370 14682 3749 13090 10612 1772 3110 2557 1327 336 3270 3583 2672 4417 13389 4928 1140 2405 4176 1653 2808 861 5963 14082 602 8259 2091.7600000000 127 8259 40 35 2090.8300000000 2092.7800000000 1.9500000000 378 3581 3.0000000000 3 4 2091.6800000000 237.4499815737 35 100 135.9428571428 False False 68 77 85 59 711 90 51 57 67 106 93 54 73 100 342 135 285 130 75 164 95 83 148 123 50 58 80 60 98 71 74 683 100 58 155 8260 2136.2600000000 127 8260 60 56 2134.0400000000 2136.9500000000 2.9100000000 394 4414 20.0000000000 1 1 2136.2600000000 165.9464285714 56 100 165.9464285714 False False 86 162 239 114 70 103 115 277 117 181 267 226 101 240 102 121 328 60 195 144 72 303 227 256 85 178 475 223 217 309 193 133 66 94 176 204 160 202 175 90 187 191 252 195 117 166 56 80 78 109 63 174 149 101 204 85 8261 2142.3200000000 127 8261 72 72 2141.5300000000 2144.3400000000 2.8100000000 395 4300 0.9328859060 48 149 2142.3100000000 5029.7990848180 72 100 4521.0833333333 False False 1027 6462 1129 10706 884 2249 5059 3502 1737 12901 1715 894 1829 8488 11435 3353 1496 8801 494 2850 3338 13912 3178 5978 980 1623 13439 10670 10567 682 1666 6443 15379 8526 11062 321 12332 3456 1984 580 4674 1412 8210 3050 2923 3721 8504 3449 8263 8803 10904 1014 746 8067 2205 1542 1557 2429 6920 1073 257 547 2326 1308 477 6870 2254 691 1606 275 3661 2653 8262 2159.0800000000 127 8262 13 10 2158.1100000000 2159.5800000000 1.4700000000 400 4271 0.1739130434 33 46 2159.0800000000 145.6488857823 10 100 105.3000000000 False False 68 61 165 86 56 110 147 83 111 166 8263 2180.9900000000 127 8263 9 8 2180.5900000000 2181.7900000000 1.2000000000 402 4505 2.0000000000 1 1 2180.9900000000 72.1250000000 8 50 72.1250000000 False False 65 103 77 62 60 68 70 72 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 8264 2200.0000000000 127 8264 94 94 2199.7600000000 2200.1400000000 0.3800000000 411 5530 1.0000000000 7 47 2200.0000000000 3636.4895057141 94 100 9503.6382978723 False False 9484 10311 5163 7592 4950 14584 12318 13582 16095 11541 7669 17399 6784 14439 8050 11523 15090 10204 15749 14156 12362 6701 11849 10758 11854 7005 9418 12224 6910 4495 12715 6526 6523 9851 3790 9199 8183 7551 9227 6947 15738 14150 7443 8212 9820 13790 6839 5087 8934 9684 6901 3326 8272 11102 11642 15110 11476 8117 6792 3415 7218 11324 9516 9230 6991 11519 9772 3208 6428 13005 16092 9801 5184 9528 7583 7271 8761 10825 3791 8154 8845 9337 10015 15677 12622 6302 10686 8998 6757 6533 5172 16014 8832 5730 8265 2224.9800000000 127 8265 13 12 2223.9900000000 2225.9100000000 1.9200000000 420 4489 0.6000000000 5 5 2224.8800000000 100.0000000000 12 67 74.8333333333 False False 92 68 59 68 103 65 76 79 85 68 54 81 8266 2244.7600000000 127 8266 78 75 2243.4900000000 2245.6000000000 2.1100000000 427 3955 1.5000000000 1 8 2244.8200000000 1052.4472907964 75 100 304.6400000000 False False 141 259 223 831 155 352 77 382 483 210 717 224 155 314 101 555 809 340 197 612 123 425 277 464 66 255 344 134 144 435 663 387 142 176 191 534 248 297 413 276 219 61 105 367 193 684 354 263 304 289 165 70 702 651 918 122 213 275 243 181 283 239 235 74 96 167 270 230 440 275 132 177 329 319 72 8267 2286.1900000000 127 8267 65 64 2284.8000000000 2288.8500000000 4.0500000000 438 4067 0.9178082191 22 146 2286.2100000000 2541.7872113362 64 100 11270.7968750000 False False 11861 7439 10819 10266 112 17153 14900 18673 9090 8141 13600 23344 17111 8820 4797 12943 10335 21645 51 22186 6070 2150 19657 11579 15318 7457 8427 7640 23374 10381 15714 2919 18361 23300 18491 5119 7346 9446 22453 21854 23473 10752 3779 9062 8465 12424 79 1758 9266 16988 8587 5164 2741 5096 4566 15283 94 5465 7278 22178 7288 15132 2400 23671 8268 2291.2300000000 127 8268 61 60 2290.6300000000 2293.3100000000 2.6800000000 438 4062 0.8023255813 32 86 2291.2600000000 4302.8260881786 60 100 1314.1666666666 False False 1278 481 722 786 1401 1008 2660 653 521 836 5529 2038 569 335 916 689 1879 2641 372 172 1486 771 1299 855 600 515 3214 695 1233 208 1419 3110 1635 346 488 588 2615 4753 6100 681 267 581 620 814 111 593 2171 558 361 169 322 272 1656 325 469 3331 759 1143 190 6041 8269 2301.8000000000 127 8269 32 30 2301.0500000000 2302.2800000000 1.2300000000 440 4647 0.3392857142 29 112 2301.7300000000 1159.4261682420 30 100 307.9333333333 False False 279 71 100 90 531 87 960 452 116 141 56 137 93 209 170 100 115 188 115 58 151 835 1158 74 466 414 700 186 100 1086 8270 2304.1200000000 127 8270 6 5 2303.5700000000 2304.5400000000 0.9700000000 441 4706 6.0000000000 3 3 2304.2500000000 100.0000000000 5 100 195.2000000000 False False 260 172 140 162 242 8271 2342.0100000000 127 8271 6 5 2341.7600000000 2342.6700000000 0.9100000000 457 4622 6.0000000000 1 1 2342.0100000000 174.6000000000 5 100 174.6000000000 False False 184 193 99 141 256 8272 2352.4000000000 127 8272 14 14 2351.4000000000 2353.8500000000 2.4500000000 462 5621 2.5000000000 1 2 2352.3600000000 100.0000000000 14 100 86.2857142857 False False 142 90 70 62 91 77 77 62 74 85 80 94 139 65 8273 2359.5300000000 127 8273 74 68 2358.5100000000 2360.9600000000 2.4500000000 463 4767 4.5000000000 2 2 2359.4800000000 100.0000000000 68 100 112.6176470588 False False 126 58 155 99 70 147 106 81 151 189 58 83 109 149 156 199 151 132 212 115 119 86 95 60 83 64 106 156 58 80 104 187 70 86 113 132 66 109 66 141 187 288 101 86 99 130 124 99 67 77 118 68 164 86 64 122 56 62 113 92 73 118 70 171 95 233 86 82 8274 2369.2900000000 127 8274 5 5 2369.1400000000 2369.3700000000 0.2300000000 466 4738 0.7195121951 40 82 2369.3500000000 309.0179519829 5 100 493.0000000000 False False 685 450 286 174 870 8275 2409.0400000000 127 8275 5 5 2409.0000000000 2409.3600000000 0.3600000000 481 4531 0.8095238095 27 84 2409.0200000000 710.2888951614 5 100 1157.6000000000 False False 1450 1146 822 575 1795 8276 2411.8900000000 127 8276 9 8 2411.0300000000 2412.2600000000 1.2300000000 481 6193 0.1875000000 16 16 2411.6700000000 100.0000000000 8 50 61.8750000000 False False 55 52 75 86 56 57 52 62 8277 2414.6900000000 127 8277 5 5 2414.3900000000 2415.0900000000 0.7000000000 481 4533 17.0000000000 1 1 2414.6900000000 132.6000000000 5 100 132.6000000000 False False 187 88 85 60 243 8278 2448.8800000000 127 8278 8 5 2448.1900000000 2449.9800000000 1.7900000000 491 9653 1.0000000000 1 1 2448.8800000000 101.4000000000 5 100 101.4000000000 False False 105 88 87 64 163 8279 2458.3700000000 127 8279 5 5 2457.9100000000 2458.6800000000 0.7700000000 492 5572 0.5333333333 4 30 2458.3400000000 1112.1761602274 5 100 1208.0000000000 False False 1455 1228 821 604 1932 8280 2571.9800000000 127 8280 48 45 2571.1900000000 2573.0500000000 1.8600000000 524 4984 2.5000000000 1 2 2571.8800000000 130.4432171288 45 100 105.2000000000 False False 74 119 87 281 60 203 199 73 89 86 77 117 66 160 58 129 103 88 83 63 75 69 66 119 66 136 108 165 85 60 93 117 58 63 127 93 178 60 119 93 83 175 77 73 161 8281 2604.1600000000 127 8281 10 10 2603.5700000000 2604.6500000000 1.0800000000 530 9654 1.0000000000 1 1 2604.1600000000 71.7000000000 10 40 71.7000000000 False False 85 72 71 55 62 54 77 67 62 112 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 8282 2621.2200000000 127 8282 88 88 2619.3100000000 2622.8200000000 3.5100000000 531 5012 0.6558441558 43 154 2621.2200000000 3504.8693944468 88 100 9534.9090909090 False False 8774 7738 4501 12218 8931 13420 14248 13448 11329 1532 14452 10198 12428 9737 13166 5378 6113 14104 15803 12498 9656 4793 15500 14169 15875 1055 13824 5226 9313 7083 760 3999 16305 2270 9263 15451 5534 12878 4941 11872 9252 15533 2929 15783 12955 15809 5601 12841 10552 12516 13051 15827 15558 8511 11189 3108 14791 8443 10910 4002 3861 4267 6579 12903 15336 13052 13141 9703 5293 6943 5585 4087 1392 6843 1021 10383 15348 2236 10872 9323 7579 13490 5019 12737 2564 14812 12853 2906 8283 2624.4800000000 127 8283 9 9 2623.8800000000 2625.0200000000 1.1400000000 532 8439 1.6666666666 1 3 2624.4800000000 203.1425400282 9 83 10301.7777777778 False False 10080 6149 13375 12763 9301 11248 10154 11687 7959 8284 2668.3600000000 127 8284 13 12 2667.6600000000 2669.5300000000 1.8700000000 546 4937 4.7500000000 1 4 2668.2500000000 141.4802668670 12 100 125.0000000000 False False 128 91 117 121 70 116 68 98 155 89 233 214 8285 2700.8400000000 127 8285 10 9 2700.1100000000 2702.0900000000 1.9800000000 556 4882 0.2500000000 9 12 2700.9600000000 166.5121588628 9 67 110.5555555555 False False 73 55 71 70 78 55 77 63 453 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 8286 2716.5000000000 127 8286 5 5 2716.0200000000 2716.9600000000 0.9400000000 561 4902 0.8550724637 68 138 2716.5000000000 516.1567944554 5 100 517.6000000000 False False 480 345 431 242 1090 8287 2722.0000000000 127 8287 26 23 2721.2300000000 2722.8600000000 1.6300000000 562 4834 41.0000000000 1 1 2722.0000000000 249.2173913043 23 100 249.2173913043 False False 61 930 77 82 106 618 92 54 457 111 102 137 89 115 101 69 75 54 72 53 584 1626 67 8288 2733.8000000000 127 8288 9 9 2732.7700000000 2734.0000000000 1.2300000000 565 4813 2.0000000000 6 6 2733.5600000000 111.6406875060 9 100 99.2222222222 False False 64 59 66 148 139 138 63 95 121 8289 2742.4400000000 127 8289 5 5 2742.0700000000 2743.2400000000 1.1700000000 567 4866 0.7727272727 40 44 2742.4400000000 120.9918521592 5 100 126.8000000000 False False 117 79 93 83 262 8290 2788.6300000000 127 8290 33 24 2786.5200000000 2790.6800000000 4.1600000000 576 5251 0.2857142857 3 7 2788.7000000000 116.3507799428 24 50 81.9166666666 False False 84 96 66 131 96 56 66 92 67 55 86 108 95 55 97 76 103 61 76 97 92 60 62 89 8291 2800.0000000000 127 8291 94 94 2799.8600000000 2800.3400000000 0.4800000000 578 5699 0.9534883720 6 43 2800.0000000000 1778.3455593783 94 100 4348.8510638297 False False 5014 3670 2256 3319 1320 7558 6889 6330 6469 6506 2272 8746 2945 6620 3815 5976 5815 4362 6818 7326 5928 3234 5833 4875 4131 4491 3454 6025 2019 1808 6980 2959 2770 3195 1914 4362 3011 2435 3895 2955 8174 6890 3606 4018 4446 7356 3482 2784 3747 3580 2901 1831 4054 6238 5093 7840 4712 3181 3825 2169 3652 5168 3475 4917 2012 4971 3834 2045 3931 5349 6955 4704 2543 4209 3151 3377 4038 3835 1714 2907 3333 4619 4818 7554 7295 3738 4539 3535 2571 2493 2230 7678 4476 2899 8292 2833.3200000000 127 8292 5 5 2832.5500000000 2833.5200000000 0.9700000000 585 5158 0.8395061728 74 162 2833.0900000000 781.7111286943 5 100 1194.8000000000 False False 1250 637 882 612 2593 8293 2866.1800000000 127 8293 5 5 2865.6200000000 2866.8800000000 1.2600000000 593 9655 1.0000000000 1 1 2866.1800000000 162.0000000000 5 100 162.0000000000 False False 93 109 142 109 357 8294 2877.2600000000 127 8294 8 5 2876.2500000000 2879.0400000000 2.7900000000 595 9656 1.0000000000 1 1 2877.2600000000 140.6000000000 5 17 140.6000000000 False False 216 130 164 121 72 8295 3084.7300000000 127 8295 7 6 3084.0900000000 3086.2000000000 2.1100000000 638 9657 1.0000000000 1 1 3084.7300000000 68.0000000000 6 33 68.0000000000 False False 56 81 74 58 60 79 8296 3095.8400000000 127 8296 5 5 3095.2000000000 3095.9400000000 0.7400000000 641 5124 6.5000000000 3 4 3095.8200000000 106.8376468864 5 100 131.4000000000 False False 157 77 111 79 233 8297 3200.0000000000 127 8297 94 94 3199.4900000000 3200.5800000000 1.0900000000 663 5641 0.7878787878 6 33 3200.0000000000 955.9411805198 94 100 2136.6276595744 False False 3273 1069 953 1043 317 5660 2928 1995 2286 4354 436 5334 1717 2140 2788 2803 2039 1781 2234 4455 3385 2312 4107 3237 1215 3296 828 3460 433 491 4643 1465 1541 853 1064 2901 751 638 1310 1707 5495 4801 1507 1910 1672 5250 1962 1156 1367 1108 1356 1256 2418 3530 2874 5403 1676 1244 2303 1610 2158 3669 766 1953 453 1757 1704 1158 2006 1490 2955 2440 949 1672 1505 1569 1747 1060 607 878 707 2648 1475 3675 4799 2239 1481 1170 780 593 985 5088 2676 891 8298 3345.6700000000 127 8298 33 29 3344.1000000000 3347.8000000000 3.7000000000 697 5132 0.2878787878 49 66 3346.2800000000 442.3167125793 29 100 177.5517241379 False False 94 128 78 512 193 134 91 93 260 107 123 72 277 103 74 66 141 152 236 289 80 106 178 98 206 928 70 99 161 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 8299 3600.0000000000 127 8299 96 94 3599.2300000000 3600.8300000000 1.6000000000 769 5661 0.8461538461 7 26 3600.0000000000 1930.8959565331 94 100 1491.6382978723 False False 2956 478 542 492 144 6694 1627 900 1046 6032 179 2886 1333 888 2331 1375 932 712 816 2344 2425 1825 3149 3069 577 3965 291 2368 162 215 3079 1081 1200 306 675 1992 325 296 615 1236 5405 3394 788 976 749 6598 1718 628 658 426 714 1024 1542 2279 1836 6023 884 627 1309 1346 1458 3916 381 1004 209 774 780 872 1345 561 1209 1124 497 939 811 894 690 560 333 390 276 2210 650 2743 3713 1431 726 562 358 232 478 2980 2165 461 8300 998.8200000000 128 8300 104 94 998.1300000000 999.5200000000 1.3900000000 6 9658 1.0000000000 1 1 998.8200000000 154.8085106382 94 100 154.8085106382 False False 172 124 150 184 155 196 159 169 221 103 171 216 134 149 163 95 229 167 219 173 141 124 170 194 207 150 81 204 124 154 156 99 110 164 121 135 174 130 177 128 206 181 128 162 180 126 140 147 114 168 121 116 161 180 190 187 138 136 150 97 171 169 135 123 126 164 166 143 145 167 220 164 175 160 135 156 149 142 132 136 106 140 225 104 184 143 164 113 156 191 142 187 162 137 8301 1005.5200000000 128 8301 90 73 1003.3800000000 1006.1800000000 2.8000000000 7 9659 1.0000000000 1 1 1005.5200000000 91.0273972602 73 100 91.0273972602 False False 76 87 75 90 89 123 98 93 155 79 109 80 130 95 112 90 71 84 57 134 93 111 70 105 95 71 119 96 63 63 89 69 126 121 205 75 96 125 67 55 81 82 57 84 107 129 63 61 133 70 63 81 127 94 68 74 118 112 69 80 93 71 84 81 85 95 112 97 70 74 65 61 63 8302 1008.9000000000 128 8302 5 5 1008.6300000000 1009.5200000000 0.8900000000 9 9660 1.0000000000 1 1 1008.9000000000 62.6000000000 5 20 62.6000000000 False False 55 74 61 70 53 8303 1020.7000000000 128 8303 33 24 1019.3900000000 1022.0300000000 2.6400000000 10 9661 1.0000000000 1 1 1020.7000000000 64.9583333333 24 67 64.9583333333 False False 63 57 56 64 61 55 53 59 73 52 50 63 80 63 66 56 70 84 92 78 56 65 62 81 8304 1044.0600000000 128 8304 5 5 1043.1100000000 1044.6100000000 1.5000000000 20 6134 1.0000000000 1 4 1044.1000000000 2777.3275181170 5 100 27930.8000000000 False False 19172 52281 44272 3468 20461 8305 1052.6400000000 128 8305 49 9 1046.8500000000 1056.9500000000 10.1000000000 20 9664 1.0000000000 1 1 1052.6400000000 1228.2222222222 9 100 1228.2222222222 False False 55 2020 51 3439 1518 54 2152 1703 62 8306 1060.3500000000 128 8306 90 75 1059.5700000000 1061.1000000000 1.5300000000 20 9665 1.0000000000 1 1 1060.3500000000 69828.7333333333 75 100 69828.7333333333 False False 81 69 60 66 144 132 114 980435 91 56 77 71 93 75 63 66 59 101 79 118 101 75 80 223 977022 56 55 97 1073014 108 84 62 90 104 73 75 68 205 73 142 76 95 72 108 84 103 93 61 58 107 72 108 81 76 109 59 204 81 112 111 70 182 70 79 74 843843 71 1356460 59 122 88 73 70 78 89 8307 1078.0200000000 128 8307 27 24 1076.0900000000 1079.4900000000 3.4000000000 24 6800 0.7500000000 3 4 1077.9000000000 175.0615884561 24 83 123.0833333333 False False 86 75 373 92 59 453 75 97 57 61 56 71 105 132 114 131 71 76 54 112 156 74 63 311 8308 1087.1000000000 128 8308 93 80 1086.0400000000 1087.7800000000 1.7400000000 27 9662 1.0000000000 1 1 1087.1000000000 219.8875000000 80 100 219.8875000000 False False 253 146 166 164 183 201 92 159 98 657 261 284 182 171 92 106 163 349 116 136 177 196 206 347 509 410 130 188 275 117 454 80 184 476 133 268 124 448 127 321 423 464 171 131 236 153 210 402 390 346 213 150 194 62 290 115 64 179 84 190 320 198 186 134 121 114 117 413 193 551 91 74 161 270 129 296 60 263 225 59 f4f207ff-8ff8-4789-99a1-147ae0a36673 Alanine Acid (Amino) M000026 101 L- C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 56-41-7 ChEBI:16977 C00041 alanine 33ca143b-009a-4c92-82cd-355067c664cb Alanine (2TMS) A110001 101 C9H23NO2Si2 27844-07-1 True False False 1 8309 1091.6400000000 128 8309 85 84 1090.6200000000 1093.5500000000 2.9300000000 27 59 0.8333333333 4 6 1091.6200000000 169.2433296287 84 100 450.9047619047 False False 320 202 193 202 184 338 139 350 230 3918 298 387 158 386 69 226 273 250 481 424 389 206 349 562 460 1836 693 200 70 138 2277 242 634 142 263 510 200 357 232 762 399 362 125 397 661 232 261 405 203 438 451 364 258 189 259 294 272 73 135 175 329 75 158 762 183 148 241 208 224 168 269 1918 351 181 4919 332 308 234 245 345 125 350 187 113 8310 1095.5100000000 128 8310 85 81 1094.4300000000 1096.0000000000 1.5700000000 27 9663 1.0000000000 1 1 1095.5100000000 127.1851851851 81 100 127.1851851851 False False 145 135 140 123 135 143 118 108 107 149 116 125 130 146 110 79 89 136 153 135 77 139 144 129 126 129 128 113 128 113 115 151 134 147 150 110 83 145 119 98 106 115 108 146 113 144 110 128 132 124 157 114 129 98 151 142 128 140 145 148 148 149 108 162 123 125 100 153 122 82 105 163 85 148 140 118 130 134 131 132 166 8311 1103.6600000000 128 8311 56 48 1102.4000000000 1104.1700000000 1.7700000000 30 9446 1.0000000000 1 2 1103.6200000000 109.2179926875 48 100 90.3333333333 False False 97 71 73 76 105 71 56 83 85 91 61 101 87 88 113 76 102 67 65 107 81 90 75 142 68 87 69 73 58 76 80 127 94 74 96 83 98 119 142 114 118 77 136 109 65 77 100 133 8312 1146.1400000000 128 8312 18 13 1145.5800000000 1146.6700000000 1.0900000000 40 9666 1.0000000000 1 1 1146.1400000000 72.7692307692 13 100 72.7692307692 False False 79 58 58 62 74 70 56 89 79 61 99 86 75 8313 1178.0400000000 128 8313 32 31 1176.9100000000 1179.3700000000 2.4600000000 49 114 0.7333333333 24 30 1178.2800000000 844.0499118702 31 100 470.4516129032 False False 796 95 487 810 123 735 296 117 159 526 635 670 544 85 919 892 823 754 588 52 823 633 374 234 58 635 922 137 382 201 79 8314 1199.9100000000 128 8314 118 94 1196.5000000000 1200.4600000000 3.9600000000 53 9668 1.0000000000 1 1 1199.9100000000 302.2340425531 94 100 302.2340425531 False False 229 328 251 308 239 465 454 202 545 202 349 416 230 503 198 456 539 341 456 372 280 231 325 359 447 242 217 360 236 211 334 279 277 298 238 219 346 228 410 204 333 338 280 268 225 373 288 165 258 194 230 256 335 380 351 343 386 220 222 159 235 410 411 384 227 382 352 261 236 382 538 200 231 181 125 238 228 342 195 207 284 252 419 423 379 213 424 301 181 269 175 372 270 255 8315 1208.5900000000 128 8315 29 26 1207.6900000000 1210.0600000000 2.3700000000 56 9667 1.0000000000 1 1 1208.5900000000 90.1153846153 26 100 90.1153846153 False False 77 90 164 114 72 65 70 143 195 61 105 59 109 78 73 61 91 68 54 77 70 92 164 64 68 59 8316 1253.5900000000 128 8316 82 73 1252.9900000000 1254.4400000000 1.4500000000 71 206 6.0000000000 1 1 1253.5900000000 236.8356164383 73 100 236.8356164383 False False 96 59 307 259 123 267 221 101 477 516 220 148 251 106 361 460 167 178 89 272 309 367 632 73 152 69 332 114 213 59 202 64 511 84 398 66 325 686 561 133 232 240 392 643 361 420 72 203 272 144 373 69 106 147 309 181 207 72 71 77 94 127 210 156 142 137 328 97 456 58 478 327 60 8317 1259.3600000000 128 8317 100 94 1258.9200000000 1260.1200000000 1.2000000000 72 5992 11.0000000000 1 1 1259.3600000000 205.6914893617 94 100 205.6914893617 False False 168 202 132 152 125 280 197 280 259 753 115 226 114 284 134 249 210 160 204 251 215 179 155 231 188 190 403 211 173 106 219 614 178 181 135 191 143 146 130 156 239 266 105 208 156 212 127 142 210 187 143 156 142 150 221 221 217 163 161 128 96 229 121 241 151 217 252 165 101 217 280 128 138 175 178 146 179 295 165 213 447 203 180 876 286 108 196 175 176 143 148 201 152 164 8318 1267.0200000000 128 8318 14 11 1266.7100000000 1268.3800000000 1.6700000000 75 251 2.5000000000 3 4 1267.1800000000 194.7938807334 11 100 186.4545454545 False False 263 94 164 156 100 161 542 112 68 133 258 8319 1271.6300000000 128 8319 10 8 1271.0000000000 1272.6600000000 1.6600000000 76 258 0.4117647058 7 17 1271.8800000000 143.4346215793 8 100 134.8750000000 False False 114 176 84 114 176 118 198 99 8320 1275.4600000000 128 8320 16 14 1274.8000000000 1276.6500000000 1.8500000000 77 219 0.8571428571 2 14 1274.9200000000 2394.8747541053 14 100 1842.5714285714 False False 91 73 6013 77 4475 3377 59 53 56 71 64 60 5644 5683 8321 1281.1600000000 128 8321 6 5 1280.5300000000 1281.2900000000 0.7600000000 79 9696 1.0000000000 1 1 1281.1600000000 71.0000000000 5 60 71.0000000000 False False 57 71 76 75 76 8322 1290.7100000000 128 8322 62 58 1290.1400000000 1291.2800000000 1.1400000000 83 237 0.5000000000 2 4 1290.6600000000 212.6849897413 58 100 125.3103448275 False False 101 71 64 92 131 64 73 117 130 80 96 83 118 266 146 86 109 138 366 203 93 62 55 209 106 134 62 102 382 108 186 208 235 67 53 99 84 221 182 215 77 100 58 98 196 61 69 67 67 111 60 86 71 192 81 128 284 65 8323 1292.4900000000 128 8323 5 5 1292.4100000000 1292.9200000000 0.5100000000 84 6013 2.3333333333 3 3 1292.7200000000 100.0000000000 5 33 186.4000000000 False False 141 119 95 195 382 8324 1296.3400000000 128 8324 47 44 1295.9100000000 1297.7500000000 1.8400000000 85 336 8.0000000000 1 1 1296.3400000000 413.5681818181 44 100 413.5681818181 False False 952 103 336 273 460 1002 179 123 835 372 140 190 814 694 148 868 150 610 141 987 554 784 701 438 80 714 726 355 322 86 69 708 703 98 655 60 131 69 233 317 410 194 93 320 8325 1300.9100000000 128 8325 19 19 1300.2200000000 1302.2700000000 2.0500000000 89 7006 0.5000000000 3 6 1301.1800000000 100.0000000000 19 100 592.8421052631 False False 64 54 112 68 2483 66 59 2000 69 69 1409 66 60 75 58 105 1886 2492 69 8326 1309.9000000000 128 8326 87 84 1309.3200000000 1310.4900000000 1.1700000000 90 279 8.0000000000 1 1 1309.9000000000 157.2857142857 84 100 157.2857142857 False False 224 221 164 179 73 234 98 199 288 192 58 142 128 94 270 301 125 119 261 314 109 139 118 84 133 64 258 157 113 213 119 161 327 97 154 141 143 90 245 103 91 109 91 90 155 125 99 108 99 185 101 192 153 245 189 225 102 141 228 78 93 350 78 195 224 206 200 113 128 247 95 236 136 183 238 62 192 82 147 63 60 84 109 233 8327 1335.6200000000 128 8327 5 5 1335.4100000000 1335.7100000000 0.3000000000 103 404 0.8923076923 34 65 1335.6200000000 534.6460365675 5 100 1509.0000000000 False False 2226 1519 1296 887 1617 8328 1346.3600000000 128 8328 78 70 1345.8100000000 1346.9900000000 1.1800000000 110 382 3.0000000000 1 1 1346.3600000000 172.4857142857 70 100 172.4857142857 False False 86 192 486 127 301 443 57 429 130 93 154 332 131 126 64 151 151 104 77 87 327 50 234 81 122 144 80 289 108 112 54 136 109 167 85 101 162 117 93 329 100 173 193 90 167 124 151 132 92 556 78 202 282 149 359 716 233 159 126 108 98 101 139 89 181 126 103 87 210 129 8329 1351.0000000000 128 8329 21 20 1350.5800000000 1351.3600000000 0.7800000000 111 5329 3.0000000000 1 1 1351.0000000000 93.6000000000 20 100 93.6000000000 False False 58 68 196 92 101 58 55 79 55 69 128 238 103 81 55 85 74 131 54 92 8330 1355.4700000000 128 8330 5 5 1355.0000000000 1355.8200000000 0.8200000000 114 439 0.7857142857 3 14 1355.4300000000 234.7152428974 5 100 661.0000000000 False False 1038 554 481 256 976 8331 1363.8100000000 128 8331 7 5 1362.6500000000 1364.5900000000 1.9400000000 117 9692 1.0000000000 1 1 1363.8100000000 82.4000000000 5 67 82.4000000000 False False 53 60 161 74 64 8332 1370.2900000000 128 8332 33 27 1369.6100000000 1370.9100000000 1.3000000000 118 9695 1.0000000000 1 1 1370.2900000000 75.0000000000 27 67 75.0000000000 False False 62 76 71 118 80 65 65 77 64 73 52 78 107 84 65 64 70 111 52 82 62 71 67 68 60 73 108 8333 1376.5400000000 128 8333 82 77 1375.5300000000 1377.4200000000 1.8900000000 119 7673 1.0000000000 2 2 1376.5200000000 100.0000000000 77 100 252.8311688311 False False 246 189 62 300 153 131 256 422 824 277 715 52 125 94 213 439 108 163 218 109 558 306 452 204 262 118 375 53 238 427 255 220 258 728 82 432 120 423 487 861 92 103 101 245 381 362 575 206 642 60 201 82 385 120 63 131 80 94 68 221 157 131 90 86 217 109 73 650 59 58 132 373 214 361 102 407 82 8334 1391.2000000000 128 8334 16 13 1390.5600000000 1392.2100000000 1.6500000000 125 9694 1.0000000000 1 1 1391.2000000000 69.0000000000 13 100 69.0000000000 False False 83 76 63 65 84 72 52 63 103 63 57 58 58 8335 1409.0300000000 128 8335 29 24 1408.4600000000 1409.6300000000 1.1700000000 131 9693 1.0000000000 1 1 1409.0300000000 65.8750000000 24 67 65.8750000000 False False 58 76 54 70 58 68 70 74 72 64 56 62 68 58 70 55 71 70 57 65 71 59 79 76 8336 1411.8300000000 128 8336 11 7 1411.0200000000 1412.6500000000 1.6300000000 132 9699 1.0000000000 1 1 1411.8300000000 70.5714285714 7 67 70.5714285714 False False 61 68 100 59 78 59 69 8337 1418.7300000000 128 8337 94 92 1418.2000000000 1419.1300000000 0.9300000000 135 9700 1.0000000000 1 2 1418.8200000000 362.6158881060 92 100 150.6086956521 False False 111 106 111 179 162 109 233 137 111 201 230 351 197 163 168 90 155 227 234 106 92 164 108 163 156 232 178 215 85 174 160 175 85 119 97 145 89 121 61 154 114 161 138 134 232 171 200 110 139 191 188 177 156 190 267 105 117 112 212 184 66 205 118 114 117 69 215 225 182 127 194 194 88 72 114 121 88 62 148 74 214 173 66 163 73 174 112 216 132 225 172 91 8338 1422.0300000000 128 8338 81 80 1421.4900000000 1422.7900000000 1.3000000000 136 515 0.8333333333 16 18 1421.9600000000 121.9271400809 80 100 356.3125000000 False False 386 380 282 234 136 629 556 640 168 142 143 265 236 259 337 80 218 648 634 147 549 404 487 281 500 142 65 335 706 194 625 552 350 505 513 807 528 317 214 572 288 261 223 357 147 201 501 252 154 623 435 244 232 652 254 196 166 329 680 207 544 197 497 387 635 292 297 165 441 598 91 760 491 187 358 193 199 178 202 225 8339 1428.6100000000 128 8339 11 11 1428.2900000000 1428.8500000000 0.5600000000 138 9698 1.0000000000 1 1 1428.6100000000 60.9090909090 11 67 60.9090909090 False False 60 65 69 58 85 53 56 52 55 59 58 09ec5004-e0f7-4325-b392-59a264daf51f Homoserine Acid (Amino) M000019 101 L- C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 672-15-1 ChEBI:15699 C00263 homoserine e75273d0-00b2-431a-9c7a-6c2347b9565e Homoserine (3TMS) A146001 101 C13H33NO3Si3 56273-04-2 True False False 1 8340 1440.2300000000 128 8340 16 15 1439.8100000000 1440.4800000000 0.6700000000 143 7665 0.2857142857 1 7 1440.1800000000 598.0367092650 15 100 428.5333333333 False False 1052 119 88 79 83 1156 85 887 178 104 76 69 992 1402 58 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 8341 1445.7400000000 128 8341 5 5 1445.4100000000 1445.9200000000 0.5100000000 144 497 0.8684210526 36 38 1445.6500000000 125.2404790206 5 100 343.4000000000 False False 188 91 75 1199 164 8342 1450.3000000000 128 8342 6 6 1450.0000000000 1450.4800000000 0.4800000000 146 6519 1.5000000000 2 2 1450.3000000000 100.0000000000 6 100 101.3333333333 False False 127 68 71 58 172 112 8343 1455.3800000000 128 8343 97 94 1454.9400000000 1456.2700000000 1.3300000000 149 9701 1.0000000000 1 1 1455.3800000000 252.1276595744 94 100 252.1276595744 False False 243 214 205 248 235 259 220 324 258 1748 256 314 230 192 194 161 133 265 310 205 157 177 226 269 305 174 1142 380 208 167 128 384 170 349 135 163 320 173 234 128 471 217 298 158 305 335 255 172 155 253 202 151 231 371 271 320 208 208 155 163 235 153 334 152 168 125 128 158 221 207 278 234 151 242 137 186 160 158 110 182 410 203 189 653 224 183 146 240 180 231 173 279 241 127 8344 1463.1400000000 128 8344 58 51 1462.0300000000 1464.9500000000 2.9200000000 150 587 11.0000000000 1 1 1463.1400000000 274.3725490196 51 100 274.3725490196 False False 1044 326 291 1399 68 1357 116 86 197 496 202 242 84 138 97 556 133 263 255 171 174 68 491 84 218 245 133 62 267 177 101 69 113 193 167 235 471 106 362 100 399 885 61 54 196 66 78 78 62 61 696 8345 1470.2500000000 128 8345 7 6 1469.5400000000 1471.1200000000 1.5800000000 153 7668 1.0000000000 2 2 1470.6000000000 100.0000000000 6 50 77.0000000000 False False 58 103 91 79 65 66 8346 1477.3700000000 128 8346 84 84 1476.6100000000 1478.3400000000 1.7300000000 156 736 0.8803418803 91 117 1477.3100000000 250.5791655514 84 100 657.3214285714 False False 1497 753 692 378 180 1589 793 1173 262 496 203 128 1969 169 736 695 188 414 1969 788 1324 536 507 250 157 527 732 643 153 883 447 397 1042 506 1244 791 543 309 740 182 862 342 542 278 1345 612 120 189 829 463 350 693 454 421 259 769 320 484 488 696 762 157 2115 251 1148 629 1045 971 1118 275 1197 195 1423 82 276 1740 859 332 1183 409 653 235 170 489 8347 1500.0000000000 128 8347 76 76 1499.6500000000 1500.2000000000 0.5500000000 162 5433 0.9032258064 29 31 1500.0000000000 156.9490368040 76 100 380.6842105263 False False 341 406 346 300 266 633 513 526 791 405 516 642 257 484 581 414 593 496 237 298 387 194 313 297 250 471 297 342 248 319 321 442 269 486 338 201 413 359 300 169 322 456 281 280 159 316 522 365 437 331 494 438 159 218 491 706 343 232 447 328 374 365 485 239 355 430 392 408 608 519 249 448 323 289 347 315 8348 1502.4700000000 128 8348 20 20 1502.2000000000 1503.1900000000 0.9900000000 162 6495 0.8421052631 2 19 1502.4600000000 8412.1291122963 20 100 11609.4000000000 False False 16406 15325 10550 85 18627 63 17691 1792 6597 9572 8969 7751 14092 9698 16748 1529 33365 7454 19842 16032 8349 1509.4800000000 128 8349 20 20 1509.0100000000 1509.8000000000 0.7900000000 165 649 2.5000000000 2 2 1509.4300000000 104.8535350235 20 100 175.5500000000 False False 120 271 75 143 65 351 115 70 235 54 183 277 275 129 155 226 221 168 231 147 8350 1515.4000000000 128 8350 26 24 1514.8400000000 1516.2100000000 1.3700000000 166 9697 1.0000000000 1 1 1515.4000000000 421.2500000000 24 100 421.2500000000 False False 1835 231 246 82 146 144 1351 92 1333 93 99 96 176 80 177 116 69 427 55 993 1601 166 187 315 8351 1523.8400000000 128 8351 102 78 1521.4000000000 1524.9100000000 3.5100000000 170 729 11.0000000000 1 1 1523.8400000000 421.8205128205 78 100 421.8205128205 False False 179 188 196 125 309 256 178 246 199 6195 271 134 156 219 124 67 72 363 123 272 201 394 279 3153 583 116 101 120 2319 198 403 167 125 317 72 308 76 389 411 138 112 305 120 82 292 163 67 316 416 151 88 137 91 86 379 68 175 100 97 112 414 275 147 140 171 68 197 1981 194 146 4683 111 212 142 113 327 290 192 8352 1528.6500000000 128 8352 86 82 1528.2300000000 1529.3600000000 1.1300000000 171 854 0.9411764705 28 34 1528.5800000000 225.1888595051 82 100 463.2439024390 False False 460 508 186 483 183 549 183 603 484 603 472 276 541 227 312 579 316 547 808 920 230 410 536 725 927 504 81 142 279 736 180 631 590 357 470 495 1366 744 339 250 662 1234 595 365 343 179 471 1175 503 567 601 339 258 442 1031 504 240 114 235 663 130 287 930 271 327 408 392 191 401 192 301 500 679 75 681 407 344 482 232 507 260 236 8353 1532.9000000000 128 8353 22 22 1532.3100000000 1533.2800000000 0.9700000000 172 9704 1.0000000000 1 1 1532.9000000000 173.4090909090 22 83 173.4090909090 False False 96 164 189 104 167 74 110 162 241 253 205 335 256 56 67 73 183 225 316 84 224 231 8354 1539.4000000000 128 8354 7 7 1539.0500000000 1540.1300000000 1.0800000000 174 9705 1.0000000000 1 1 1539.4000000000 69.7142857142 7 50 69.7142857142 False False 93 59 56 74 58 83 65 8355 1541.9900000000 128 8355 6 5 1541.6500000000 1542.7700000000 1.1200000000 177 6755 2.0000000000 1 1 1541.9900000000 127.2000000000 5 100 127.2000000000 False False 180 102 90 95 169 8356 1554.2100000000 128 8356 27 22 1553.3300000000 1554.8000000000 1.4700000000 184 817 0.3333333333 10 15 1554.2800000000 135.3384724625 22 100 148.9545454545 False False 65 647 55 100 70 369 74 294 62 62 63 64 84 63 53 68 73 54 59 290 543 65 8357 1571.3700000000 128 8357 79 68 1570.5500000000 1572.1300000000 1.5800000000 191 1064 1.0000000000 4 11 1571.3600000000 801.2020057614 68 100 381.7500000000 False False 61 74 165 113 157 204 162 255 5220 126 76 210 83 154 90 316 110 61 85 178 181 141 2610 195 65 97 2803 142 79 214 97 82 167 74 154 87 158 123 126 189 61 205 256 206 89 101 129 81 185 73 71 55 186 149 109 149 81 62 2170 111 4772 99 72 194 68 87 232 222 8358 1576.3800000000 128 8358 6 6 1576.1500000000 1576.4400000000 0.2900000000 193 9706 1.0000000000 1 1 1576.3800000000 232.3333333333 6 80 232.3333333333 False False 60 478 265 76 66 449 8359 1583.6900000000 128 8359 28 27 1583.1200000000 1584.6000000000 1.4800000000 197 1046 8.0000000000 1 1 1583.6900000000 168.2592592592 27 100 168.2592592592 False False 184 164 181 76 75 236 82 248 223 104 133 292 148 208 297 198 125 239 144 282 163 183 59 136 152 148 63 8360 1593.9700000000 128 8360 13 10 1592.6800000000 1594.4000000000 1.7200000000 204 7753 0.2857142857 3 7 1594.1700000000 136.4955477132 10 50 103.2000000000 False False 131 133 82 103 87 130 54 146 59 107 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 8361 1601.5100000000 128 8361 85 85 1599.8200000000 1603.7600000000 3.9400000000 206 932 0.6923076923 7 13 1601.7900000000 3701.7036189766 85 100 1557.6705882352 False False 791 449 154 549 163 594 417 1123 141 797 5275 815 5029 1717 340 102 181 365 6744 708 577 706 817 2349 5622 639 7789 234 110 88 726 485 2193 589 2612 354 1353 497 8692 522 1525 519 2959 8463 4715 793 477 225 592 7499 4241 7684 627 860 362 508 788 392 58 168 485 635 226 2399 327 109 463 483 250 620 92 338 3049 832 485 1428 499 444 2685 419 3949 343 4354 373 252 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 8362 1608.3000000000 128 8362 5 5 1607.9200000000 1608.4800000000 0.5600000000 208 915 0.7000000000 5 20 1608.3000000000 517.6143360650 5 100 1169.8000000000 False False 1573 2451 923 388 514 8363 1613.6800000000 128 8363 90 88 1612.3200000000 1614.2300000000 1.9100000000 210 6227 0.9090909090 2 11 1613.6400000000 1779.8413869888 88 100 7104.1590909090 False False 8614 3948 895 5851 4634 1212 1446 2738 198 2834 22965 710 14632 5453 7917 208 390 740 16525 3702 1658 4523 10840 1901 28466 2215 23907 4908 1400 157 1137 922 17029 391 10278 28731 5435 7682 3555 22554 717 26829 1991 27936 25115 30275 4507 2299 2771 3224 32454 13801 19303 5910 6209 727 3533 1326 9680 306 318 329 1297 3043 2225 8089 4944 948 2288 2003 606 1118 377 1258 672 10994 85 1286 1381 1424 4354 16134 3571 30213 1633 17274 4349 739 8364 1620.5600000000 128 8364 7 6 1619.4300000000 1621.1600000000 1.7300000000 215 9702 1.0000000000 1 1 1620.5600000000 69.8333333333 6 80 69.8333333333 False False 53 76 68 58 64 100 8365 1629.1500000000 128 8365 52 50 1628.2800000000 1629.9900000000 1.7100000000 220 1259 0.8400000000 78 125 1629.1000000000 1411.1936639263 50 100 1308.0200000000 False False 1851 65 435 376 2814 182 2852 1494 353 3922 3169 1028 85 298 3661 186 105 352 1447 150 664 4288 2232 930 172 82 4207 2839 2826 68 341 70 302 328 4221 242 72 964 212 264 3245 181 94 173 2667 1669 1675 672 4382 494 8366 1640.3600000000 128 8366 20 8 1638.7800000000 1641.4800000000 2.7000000000 225 9703 1.0000000000 1 1 1640.3600000000 90.5000000000 8 80 90.5000000000 False False 62 197 58 122 75 89 53 68 8367 1645.3400000000 128 8367 16 15 1644.9500000000 1645.7600000000 0.8100000000 228 1349 0.1754385964 13 57 1645.4500000000 127.4762189565 15 100 325.2000000000 False False 85 1680 91 78 80 363 462 90 175 52 155 183 341 975 68 8368 1663.6800000000 128 8368 5 5 1663.4700000000 1663.7600000000 0.2900000000 236 1145 0.7777777777 36 63 1663.6800000000 1047.4298157526 5 100 1679.2000000000 False False 2173 1372 1063 1560 2228 8369 1666.8800000000 128 8369 75 71 1666.3600000000 1669.5200000000 3.1600000000 236 1137 0.5625000000 18 48 1666.8900000000 7745.1269976192 71 100 3247.8309859154 False False 991 659 148 216 225 231 371 1032 12166 15670 1112 846 7440 328 349 1294 1759 2083 12900 15798 399 110 386 3630 1011 8425 419 1609 941 10037 155 7784 590 6681 19149 18808 963 744 368 156 15554 5309 15030 883 1700 223 149 349 495 62 340 1100 116 1173 442 695 463 202 267 282 1702 613 621 730 4590 505 10860 598 6912 560 88 8370 1701.3400000000 128 8370 31 27 1700.4700000000 1702.1900000000 1.7200000000 248 9709 1.0000000000 1 1 1701.3400000000 116.5925925925 27 100 116.5925925925 False False 84 172 131 151 113 117 174 101 60 112 57 163 75 121 169 186 81 176 102 165 86 60 121 60 78 153 80 8371 1706.7800000000 128 8371 75 70 1706.3600000000 1707.2500000000 0.8900000000 250 1585 0.5000000000 5 8 1706.7400000000 413.4642027865 70 100 154.4000000000 False False 160 111 65 142 137 189 183 74 107 225 85 246 187 68 334 162 75 142 149 254 99 207 111 53 158 215 106 102 154 93 168 149 218 179 145 375 88 69 105 182 77 215 315 427 120 228 103 83 76 114 95 194 119 245 109 115 92 125 94 74 192 216 145 66 206 87 80 344 224 157 8372 1709.9700000000 128 8372 20 19 1709.1900000000 1710.6500000000 1.4600000000 251 9710 1.0000000000 1 1 1709.9700000000 71.1578947368 19 50 71.1578947368 False False 58 112 82 77 61 68 80 56 56 90 97 64 63 64 57 55 62 82 68 8373 1713.6700000000 128 8373 5 5 1713.2400000000 1713.7000000000 0.4600000000 252 1500 1.5000000000 2 4 1713.6400000000 107.2978378735 5 100 168.8000000000 False False 205 143 105 181 210 8374 1722.6800000000 128 8374 79 74 1722.2600000000 1723.3900000000 1.1300000000 256 1465 25.0000000000 1 1 1722.6800000000 282.7027027027 74 100 282.7027027027 False False 118 107 63 59 77 213 149 73 3902 87 224 70 153 169 118 71 312 82 89 116 100 329 1713 206 67 124 1451 218 55 127 162 65 110 83 331 101 196 484 113 67 127 95 205 336 450 94 127 100 59 57 123 108 137 118 198 88 102 64 83 73 60 50 1118 60 143 3115 72 125 83 227 78 364 180 147 8375 1733.1900000000 128 8375 28 24 1732.3000000000 1733.7800000000 1.4800000000 259 1808 2.6363636363 5 11 1733.2200000000 2575.4629741009 24 100 704.1666666666 False False 85 3912 66 107 103 64 2388 114 2651 70 79 80 99 70 55 85 78 83 82 143 2074 76 4154 182 8376 1744.6300000000 128 8376 42 41 1744.1600000000 1745.1600000000 1.0000000000 263 9707 1.0000000000 1 1 1744.6300000000 125.2926829268 41 100 125.2926829268 False False 61 82 54 208 100 108 75 81 107 213 299 68 83 208 195 87 376 228 58 184 103 93 67 95 271 158 87 138 98 242 87 56 103 54 114 87 75 60 133 52 89 8377 1747.9400000000 128 8377 91 80 1746.8700000000 1750.2800000000 3.4100000000 265 9337 1.0000000000 2 2 1749.1200000000 279.2953123615 80 100 211.4500000000 False False 186 145 71 138 139 244 212 135 1334 188 264 82 188 245 123 148 455 152 108 189 189 332 413 185 71 108 63 638 60 238 74 142 156 95 208 116 258 208 178 568 109 64 105 245 105 255 370 571 152 309 154 69 90 165 175 65 245 122 319 167 129 112 96 76 53 94 70 294 78 267 1047 99 164 93 265 102 61 444 277 193 8378 1754.8800000000 128 8378 33 28 1754.1100000000 1756.0000000000 1.8900000000 269 1701 3.0000000000 1 1 1754.8800000000 84.3928571428 28 100 84.3928571428 False False 85 70 80 139 78 81 94 88 73 58 71 75 52 72 74 56 62 77 133 81 72 194 75 121 65 57 80 100 8379 1765.7600000000 128 8379 79 64 1764.7600000000 1767.9900000000 3.2300000000 272 1715 2.0000000000 1 1 1765.7600000000 193.8750000000 64 100 193.8750000000 False False 118 98 69 85 91 132 441 67 460 145 144 94 89 110 89 79 163 312 256 864 89 59 65 167 83 99 423 75 68 150 445 133 552 234 1043 1008 65 67 664 160 216 122 92 109 67 87 74 157 99 111 79 65 115 79 81 118 78 74 124 67 307 271 77 184 8380 1776.8900000000 128 8380 62 49 1774.8800000000 1777.7600000000 2.8800000000 276 1622 1.4285714285 6 7 1776.7300000000 360.5927716185 49 100 193.6326530612 False False 65 87 107 107 1363 58 133 78 88 158 76 127 899 120 55 659 143 74 92 87 73 171 63 96 210 64 100 70 114 126 198 61 73 70 83 100 120 65 67 72 918 115 1247 61 85 122 178 88 102 8381 1785.6200000000 128 8381 7 6 1785.0400000000 1786.0600000000 1.0200000000 278 9708 1.0000000000 1 1 1785.6200000000 66.0000000000 6 50 66.0000000000 False False 76 85 70 57 50 58 8382 1791.1000000000 128 8382 26 21 1789.9000000000 1793.3500000000 3.4500000000 280 2174 2.0000000000 17 24 1791.3300000000 323.4810782315 21 100 682.0952380952 False False 83 66 105 61 114 3266 84 79 2209 2088 56 72 109 73 101 86 132 1932 3445 92 71 8383 1799.9000000000 128 8383 94 94 1799.6100000000 1800.1400000000 0.5300000000 283 5781 1.0000000000 26 28 1800.0000000000 132.0001477887 94 100 590.2127659574 False False 507 538 405 403 354 734 844 754 844 969 624 773 550 826 431 746 769 551 1040 766 656 376 633 639 668 491 697 813 399 379 581 608 415 541 300 491 513 404 594 370 830 717 467 472 608 892 586 471 558 503 502 374 466 736 789 890 625 500 453 355 343 623 542 612 360 635 566 342 487 707 956 547 447 533 450 447 503 631 386 487 888 564 722 1381 708 482 525 603 427 496 380 917 542 451 8384 1804.7400000000 128 8384 88 88 1803.7300000000 1806.3000000000 2.5700000000 284 2084 6.0000000000 2 2 1804.8300000000 100.0000000000 88 100 1026.1250000000 False False 1754 1948 720 2572 325 1403 147 688 1159 390 396 1700 219 967 246 1073 2461 2025 321 2371 2104 933 922 416 817 470 463 1616 249 705 243 1568 993 832 2392 988 1361 561 1605 909 1973 480 523 999 708 411 904 713 354 1808 908 259 352 2159 548 889 2046 2117 1997 821 383 690 1860 137 331 2753 277 1474 1887 1396 1076 723 488 1638 176 2017 252 352 2230 81 1912 251 1520 374 547 211 255 1007 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8385 1813.6100000000 128 8385 87 87 1812.1000000000 1814.4700000000 2.3700000000 287 1851 0.5865384615 71 104 1813.6900000000 357.6195403226 87 100 2200.0804597701 False False 1668 1170 1179 3888 3741 2037 4157 2282 2131 493 2848 3701 2815 1902 3534 202 2750 3625 2489 2764 3461 1420 2569 2321 2323 555 2288 2559 3508 883 363 1438 2866 118 3642 4003 1031 2542 1156 2435 1447 2919 833 2863 2394 2386 1584 2589 3631 4346 2372 2444 2337 1486 3783 136 4056 3344 3142 181 521 674 1392 4064 3577 2711 3688 1280 1163 1813 1106 1278 1450 168 1806 4099 567 1871 3389 2907 2632 1715 2488 920 2350 2536 112 8386 1815.6000000000 128 8386 9 9 1815.3200000000 1816.1400000000 0.8200000000 287 1990 4.0000000000 1 1 1815.6000000000 3294.6666666666 9 67 3294.6666666666 False False 3260 3113 2809 3604 3163 4194 3226 2927 3356 8387 1817.5500000000 128 8387 12 12 1817.0200000000 1817.8500000000 0.8300000000 287 1954 1.5000000000 1 2 1817.5500000000 218.9905193138 12 67 1757.8333333333 False False 1677 2509 1443 381 1862 1949 1679 1856 1729 2016 2115 1878 8388 1835.6300000000 128 8388 5 5 1835.4600000000 1835.8000000000 0.3400000000 294 1829 0.7282608695 17 92 1835.6200000000 970.1814657053 5 100 1900.0000000000 False False 3637 1467 1257 522 2617 8389 1840.2000000000 128 8389 81 77 1839.2400000000 1841.1900000000 1.9500000000 296 2623 13.5000000000 1 2 1840.1400000000 105.5653118254 77 100 308.2337662337 False False 58 117 129 176 85 144 246 212 163 5303 88 243 228 126 75 103 156 164 212 162 165 76 137 123 219 1641 231 176 142 81 1567 89 205 104 194 350 97 76 122 536 86 254 135 129 104 175 114 102 347 217 155 119 78 105 146 220 399 80 93 144 172 203 123 84 87 544 120 102 3187 163 65 209 287 71 400 129 65 8390 1848.2400000000 128 8390 5 5 1847.7700000000 1848.4600000000 0.6900000000 301 2500 0.7187500000 3 32 1848.2400000000 2785.1794034542 5 100 4586.6000000000 False False 8405 2494 2814 1879 7341 8391 1850.9800000000 128 8391 81 79 1850.1600000000 1851.8700000000 1.7100000000 301 2501 2.2800000000 3 25 1851.1100000000 3871.2373213492 79 100 980.3924050632 False False 1319 280 151 134 152 498 133 460 180 199 1495 235 222 167 4081 2424 69 191 612 299 2022 136 1352 56 256 76 114 6832 128 6244 996 335 154 6799 180 4734 98 5438 438 241 184 517 143 1149 4704 2627 194 264 187 59 65 208 179 131 231 123 192 3664 112 293 185 240 225 141 100 340 427 1561 114 101 329 89 3030 1119 135 132 3701 229 97 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 8392 1860.4200000000 128 8392 76 74 1859.7200000000 1861.1000000000 1.3800000000 304 2385 0.4844720496 39 161 1860.5200000000 3740.1834185270 74 100 933.0135135135 False False 1082 187 87 97 112 345 73 351 107 1239 140 1247 199 155 91 3907 1915 161 560 244 1785 942 1124 226 620 6068 75 5145 793 288 98 5798 84 3957 69 4915 386 187 120 350 92 934 3850 2504 151 223 161 144 125 75 136 78 153 3063 79 195 79 138 148 68 59 222 759 1250 87 1396 194 2712 939 127 71 3256 157 89 8393 1863.8800000000 128 8393 9 9 1863.4400000000 1864.2600000000 0.8200000000 305 9681 1.0000000000 1 1 1863.8800000000 81.5555555555 9 50 81.5555555555 False False 67 66 123 62 67 59 113 63 114 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 8394 1865.8400000000 128 8394 5 5 1865.7600000000 1865.8600000000 0.1000000000 305 2318 0.8727272727 47 110 1865.8400000000 677.1524554651 5 100 1170.2000000000 False False 1387 1179 672 1035 1578 8395 1872.0900000000 128 8395 5 5 1872.0100000000 1872.5200000000 0.5100000000 307 9680 1.0000000000 1 1 1872.0900000000 187.4000000000 5 100 187.4000000000 False False 203 131 139 206 258 8396 1877.2000000000 128 8396 88 82 1876.3900000000 1878.4900000000 2.1000000000 308 3211 13.0000000000 1 1 1877.2000000000 922.3292682926 82 100 922.3292682926 False False 709 210 193 99 166 399 343 498 225 2621 584 100 1241 111 226 123 63 2832 1701 74 152 305 410 1407 1736 1411 112 136 203 1176 160 5639 230 169 5092 590 236 350 5795 98 4087 3525 568 1172 587 136 1228 3454 1229 220 290 274 79 139 242 224 111 173 565 169 3407 69 307 289 173 159 81 417 1727 1327 292 2882 284 178 106 2623 855 624 80 2775 221 358 8397 1883.2800000000 128 8397 76 66 1881.9500000000 1884.2400000000 2.2900000000 311 3092 11.0000000000 1 1 1883.2800000000 196.6060606060 66 100 196.6060606060 False False 323 142 70 118 117 126 89 310 201 91 327 635 515 67 100 208 484 75 70 180 56 155 88 86 71 252 110 98 164 177 62 497 75 68 79 59 68 537 752 122 99 200 182 81 64 236 72 82 641 71 129 161 97 98 138 137 199 363 75 302 92 438 232 612 131 220 8398 1893.5700000000 128 8398 31 31 1893.0700000000 1894.2500000000 1.1800000000 313 3294 0.3181818181 2 44 1893.5600000000 385.1659035847 31 100 149.0322580645 False False 346 110 157 80 139 181 113 91 107 70 201 110 187 115 140 95 686 163 547 65 69 67 63 135 66 97 96 93 124 51 56 8399 1900.0000000000 128 8399 94 94 1899.7800000000 1900.1200000000 0.3400000000 314 5485 0.9500000000 30 40 1900.0000000000 289.2345955406 94 100 925.6595744680 False False 963 936 594 738 593 1240 1300 1319 1495 1263 877 1355 701 1456 765 1169 1381 890 1609 1334 1071 665 1140 981 1245 626 811 1262 704 553 952 661 690 749 485 885 693 771 1007 603 1034 1240 675 748 908 1269 811 607 880 864 756 420 774 1130 901 1393 1026 885 702 485 740 1128 948 1011 628 1013 908 467 785 1232 1349 907 648 862 749 813 799 1033 565 831 1084 840 1140 1571 1211 723 1041 971 684 698 605 1366 895 727 8400 1909.1800000000 128 8400 52 49 1908.3900000000 1909.7400000000 1.3500000000 315 3384 0.4444444444 3 36 1909.2200000000 3167.6542206507 49 100 812.5918367346 False False 63 67 61 110 7699 281 281 458 136 63 121 140 338 10490 554 55 4167 255 81 242 96 96 408 275 317 508 505 106 96 68 521 563 553 60 138 102 130 223 91 66 2564 185 4993 80 425 57 357 492 80 8401 1917.5000000000 128 8401 12 12 1917.0900000000 1918.4400000000 1.3500000000 316 2723 4.0000000000 1 1 1917.5000000000 335.0000000000 12 100 335.0000000000 False False 123 710 332 157 717 408 226 148 297 137 195 570 8402 1920.8300000000 128 8402 24 21 1919.8900000000 1921.3200000000 1.4300000000 316 2677 0.3111111111 12 45 1920.8000000000 245.7415518212 21 100 138.9523809523 False False 192 59 70 124 59 78 147 82 112 72 118 71 561 122 560 57 87 112 65 87 83 8403 1927.7600000000 128 8403 20 18 1926.1000000000 1929.2800000000 3.1800000000 322 2779 0.6500000000 12 20 1927.7900000000 182.8919290236 18 83 122.3333333333 False False 162 86 99 79 63 108 86 72 81 88 98 66 360 92 79 403 116 64 8404 1932.7200000000 128 8404 46 45 1931.9900000000 1933.2400000000 1.2500000000 323 2976 3.0000000000 1 1 1932.7200000000 86.0222222222 45 100 86.0222222222 False False 92 53 57 188 67 85 90 84 91 65 67 68 102 63 89 51 56 57 135 112 101 59 134 71 72 115 84 135 83 131 71 110 54 55 57 100 56 61 94 74 54 129 79 64 156 8405 1940.1000000000 128 8405 95 81 1936.8000000000 1940.7600000000 3.9600000000 326 2868 13.0000000000 1 1 1940.1000000000 492.0864197530 81 100 492.0864197530 False False 173 147 141 566 396 287 478 717 211 166 776 585 421 206 476 59 85 968 976 308 154 206 861 674 1185 188 1360 144 210 129 143 1538 260 1210 85 521 127 2161 81 1064 111 1233 1414 829 272 920 470 357 1368 879 995 104 640 452 175 1114 83 104 129 291 528 244 428 136 138 383 159 130 336 195 449 142 350 191 181 721 185 733 155 1060 632 8406 1944.5200000000 128 8406 12 11 1943.8500000000 1945.2500000000 1.4000000000 327 3025 2.0000000000 1 1 1944.5200000000 176.0000000000 11 100 176.0000000000 False False 72 62 96 422 289 211 93 71 90 102 428 8407 1946.8400000000 128 8407 13 12 1946.2400000000 1947.6300000000 1.3900000000 327 3002 0.1935483870 30 31 1946.7900000000 133.9486676913 12 83 90.9166666666 False False 110 113 146 61 94 61 90 65 124 75 63 89 8408 1950.3600000000 128 8408 6 6 1950.0000000000 1950.6000000000 0.6000000000 328 9682 1.0000000000 1 1 1950.3600000000 66.0000000000 6 33 66.0000000000 False False 57 87 65 55 74 58 8409 1959.8700000000 128 8409 20 18 1958.6500000000 1961.1400000000 2.4900000000 332 5914 0.2500000000 10 16 1959.8800000000 167.9383115538 18 80 131.2222222222 False False 92 60 562 89 98 240 181 56 81 149 105 76 58 56 58 53 236 112 8410 1984.2400000000 128 8410 5 5 1984.0400000000 1984.4000000000 0.3600000000 338 3740 0.9551282051 138 156 1984.1200000000 206.1390660203 5 100 294.6000000000 False False 407 272 169 193 432 8411 1997.3000000000 128 8411 82 74 1996.6300000000 1998.9500000000 2.3200000000 341 3864 4.0000000000 1 1 1997.3000000000 220.7972972972 74 100 220.7972972972 False False 72 125 261 164 107 74 198 207 1590 149 525 179 78 116 117 378 151 104 262 83 177 186 142 567 178 169 60 671 148 153 138 147 95 73 287 159 50 88 224 123 55 186 138 275 272 120 131 78 103 216 243 363 77 66 182 163 156 167 74 66 108 86 131 1781 115 86 1094 227 54 169 135 74 227 146 8412 2033.8200000000 128 8412 7 5 2033.3100000000 2034.1500000000 0.8400000000 354 3415 4.0000000000 1 1 2033.8200000000 127.4000000000 5 100 127.4000000000 False False 137 58 82 226 134 8413 2045.3200000000 128 8413 26 20 2044.8700000000 2046.6600000000 1.7900000000 359 9652 1.0000000000 2 2 2045.5800000000 100.0000000000 20 60 69.9000000000 False False 59 57 83 97 85 53 90 74 53 65 66 64 75 61 71 59 72 94 55 65 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8414 2079.0900000000 128 8414 88 88 2078.4100000000 2080.3200000000 1.9100000000 374 3443 0.7272727272 65 99 2079.0900000000 257.6232318653 88 100 1443.3863636363 False False 642 545 2898 825 4299 6005 858 1326 6127 2628 992 1214 699 593 5060 276 735 1226 1404 864 905 424 1231 906 1215 2381 1426 535 290 2046 2638 812 1541 113 761 1430 479 1014 350 2116 594 1053 223 1401 1767 793 519 1010 6129 626 1435 1193 1395 641 837 190 656 807 1002 247 2815 526 582 350 6132 936 5632 4453 459 744 648 326 100 837 885 692 1198 3092 1301 313 612 1075 427 700 238 1436 6023 139 8415 2091.7200000000 128 8415 39 32 2090.8300000000 2092.7400000000 1.9100000000 378 3579 1.0000000000 3 5 2091.7200000000 126.2049254486 32 100 118.3750000000 False False 73 62 80 80 67 444 65 57 60 97 103 66 82 193 129 225 110 99 157 111 92 60 126 93 62 78 96 52 62 466 107 134 8416 2098.3600000000 128 8416 5 5 2098.1000000000 2099.0700000000 0.9700000000 380 3665 2.0000000000 3 3 2098.3800000000 100.0000000000 5 100 175.4000000000 False False 161 165 137 136 278 8417 2112.6800000000 128 8417 11 11 2111.9500000000 2113.1700000000 1.2200000000 384 9688 1.0000000000 1 1 2112.6800000000 58.5454545454 11 50 58.5454545454 False False 51 69 57 58 62 58 53 54 68 58 56 8418 2136.2900000000 128 8418 43 43 2134.8800000000 2136.9900000000 2.1100000000 394 4433 1.5000000000 1 6 2136.4100000000 131.9669817382 43 100 108.1162790697 False False 57 83 133 197 128 89 133 99 61 117 77 77 144 119 94 66 107 168 95 115 51 87 250 104 145 150 62 95 101 122 89 77 107 132 95 54 65 165 68 196 87 77 111 8419 2142.3100000000 128 8419 73 73 2141.5700000000 2145.2800000000 3.7100000000 395 4300 0.9328859060 75 149 2142.3100000000 2612.1012009742 73 100 2347.1369863013 False False 503 3265 590 5612 483 1166 2613 1836 906 7029 865 430 937 4443 6360 1770 785 4576 214 1450 1745 7469 1576 3261 533 856 7116 5689 5561 370 866 3362 8518 4392 5876 167 6363 1829 978 285 2435 727 4238 1646 1525 1935 4548 1789 4319 4515 5660 554 393 4177 1150 863 829 1264 3655 547 133 291 1170 642 149 250 3649 1184 337 806 146 1807 1363 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 8420 2192.8800000000 128 8420 6 6 2192.4500000000 2193.1600000000 0.7100000000 409 6317 0.5000000000 6 20 2192.8800000000 283.4441847112 6 100 455.6666666666 False False 345 628 1074 57 229 401 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 8421 2200.0000000000 128 8421 94 94 2199.7600000000 2200.2900000000 0.5300000000 411 5530 1.0000000000 30 47 2200.0000000000 361.1729632385 94 100 944.3829787234 False False 908 1063 526 715 537 1522 1225 1344 1626 1167 765 1719 662 1374 809 1174 1513 1051 1497 1414 1238 660 1177 1086 1224 702 907 1203 727 470 1250 650 635 937 409 920 828 698 925 733 1568 1462 744 832 1016 1350 668 505 890 934 656 340 727 1111 1156 1490 1147 813 683 330 711 1157 965 930 644 1141 930 315 664 1280 1544 957 509 992 765 719 820 1088 336 805 859 950 987 1612 1274 629 1038 881 669 662 541 1528 892 566 8422 2244.8200000000 128 8422 78 74 2242.5100000000 2245.6000000000 3.0900000000 427 3996 12.0000000000 1 2 2244.7800000000 111.5896769274 74 100 450.6216216216 False False 229 360 312 1279 207 384 550 659 303 1095 347 218 427 95 694 1132 522 257 932 167 673 391 713 459 588 108 214 613 973 520 183 299 300 989 260 571 91 608 420 337 150 505 273 1056 492 400 456 399 252 58 1063 954 1476 168 136 262 389 369 257 438 344 354 138 134 199 396 188 691 376 187 257 80 530 440 8423 2251.4900000000 128 8423 23 17 2249.7900000000 2253.2000000000 3.4100000000 429 9687 1.0000000000 1 1 2251.4900000000 80.1176470588 17 50 80.1176470588 False False 79 113 89 64 80 74 83 85 89 70 87 63 64 75 64 83 100 8424 2289.8200000000 128 8424 125 65 2284.5700000000 2293.3500000000 8.7800000000 438 4067 0.9178082191 78 146 2286.2100000000 681.0484816018 65 100 2829.2615384615 False False 3002 1882 2703 2638 227 4515 3812 4906 2287 1986 3326 5707 4376 2310 1243 3318 2514 5664 62 5826 1546 69 589 4970 2901 3769 1980 2176 1975 6611 2617 4191 756 4720 5478 4608 1318 1973 2355 5960 5389 5688 2662 929 2254 2272 3234 454 2411 4351 2150 1337 689 1310 1195 83 3785 67 1417 1836 5759 1901 3846 559 5458 8425 2301.6500000000 128 8425 32 28 2300.5700000000 2302.2500000000 1.6800000000 440 4647 0.3392857142 56 112 2301.7300000000 832.3014925649 28 100 239.6071428571 False False 205 59 86 361 59 715 365 86 106 65 68 149 118 70 89 116 89 122 639 824 58 307 82 310 536 126 84 815 8426 2304.2400000000 128 8426 7 7 2303.7100000000 2304.6900000000 0.9800000000 441 9686 1.0000000000 1 1 2304.2400000000 145.7142857142 7 100 145.7142857142 False False 56 172 172 139 59 186 236 8427 2341.6800000000 128 8427 5 5 2341.5000000000 2342.0900000000 0.5900000000 457 4621 0.8333333333 31 48 2341.8200000000 253.1848787667 5 100 339.6000000000 False False 412 326 186 267 507 8428 2353.6100000000 128 8428 5 5 2353.5800000000 2354.1300000000 0.5500000000 462 5608 1.0000000000 1 3 2353.5600000000 109.2986782099 5 100 147.4000000000 False False 163 152 90 135 197 8429 2359.3500000000 128 8429 12 11 2358.4300000000 2360.4200000000 1.9900000000 463 9683 1.0000000000 2 2 2359.4200000000 100.0000000000 11 50 65.4545454545 False False 58 55 86 56 80 56 57 71 83 60 58 8430 2405.6200000000 128 8430 6 5 2404.8900000000 2406.2100000000 1.3200000000 481 9685 1.0000000000 1 1 2405.6200000000 139.6000000000 5 100 139.6000000000 False False 182 135 79 181 121 8431 2415.5800000000 128 8431 8 5 2414.9400000000 2416.9100000000 1.9700000000 481 9684 1.0000000000 1 1 2415.5800000000 64.4000000000 5 83 64.4000000000 False False 57 63 76 71 55 8432 2457.8000000000 128 8432 5 5 2457.6300000000 2458.6600000000 1.0300000000 492 9690 1.0000000000 1 1 2457.8000000000 174.4000000000 5 100 174.4000000000 False False 189 233 258 130 62 8433 2469.7600000000 128 8433 5 5 2469.5200000000 2470.2200000000 0.7000000000 497 6869 1.0000000000 3 3 2469.7600000000 100.0000000000 5 100 247.4000000000 False False 421 390 72 245 109 8434 2514.8700000000 128 8434 6 6 2514.2900000000 2515.2200000000 0.9300000000 510 9691 1.0000000000 1 1 2514.8700000000 66.1666666666 6 50 66.1666666666 False False 87 64 59 62 66 59 8435 2571.7800000000 128 8435 11 10 2571.6100000000 2572.6400000000 1.0300000000 524 4970 0.3076923076 22 26 2571.9200000000 121.9106544491 10 50 73.6000000000 False False 52 130 84 61 73 60 60 69 80 67 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 8436 2621.3600000000 128 8436 98 88 2619.5400000000 2624.8700000000 5.3300000000 531 5012 0.6558441558 90 154 2621.2200000000 1002.9015374008 88 100 2733.0340909090 False False 2461 2191 1329 3723 2480 3665 4348 3773 3179 457 3997 2700 3435 2679 3697 1565 1681 4084 4569 3559 2750 1355 4252 4107 4393 318 4243 1462 2685 1936 209 1130 4798 660 2685 4672 1556 3688 1444 3772 2500 4690 829 4459 4098 4755 1537 3573 3076 3215 3955 4658 4409 2276 2834 921 3962 2309 3742 1097 1064 1164 1856 3621 4541 3780 3780 2751 1432 2005 1511 1217 406 1808 313 2925 4551 657 3020 2562 2163 3907 1458 3701 714 4314 3811 893 8437 2667.9800000000 128 8437 6 5 2667.4500000000 2669.0800000000 1.6300000000 546 4959 4.0000000000 1 1 2667.9800000000 72.8000000000 5 67 72.8000000000 False False 60 58 68 86 92 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 8438 2716.5300000000 128 8438 5 5 2716.1600000000 2716.9300000000 0.7700000000 561 4902 0.8550724637 95 138 2716.5000000000 345.4438645668 5 100 342.0000000000 False False 320 226 280 175 709 8439 2721.9400000000 128 8439 8 8 2721.7400000000 2722.3800000000 0.6400000000 562 4839 8.4000000000 3 5 2722.1100000000 202.9123796808 8 100 187.0000000000 False False 289 183 138 55 56 65 215 495 8440 2800.0000000000 128 8440 94 94 2799.5200000000 2800.6900000000 1.1700000000 578 5699 0.9534883720 33 43 2800.0000000000 181.2093840008 94 100 445.5531914893 False False 498 398 251 352 106 766 741 660 656 661 236 835 299 656 377 557 572 463 725 714 612 304 603 471 402 440 365 612 209 185 667 321 286 328 171 497 336 238 394 320 811 689 400 388 474 751 305 321 381 356 308 188 393 668 529 773 484 304 412 220 349 537 351 547 197 502 401 191 425 561 672 504 269 427 299 340 403 383 153 303 718 497 513 726 723 377 460 363 281 270 208 745 419 329 8441 2833.0100000000 128 8441 5 5 2832.8900000000 2833.3600000000 0.4700000000 585 5158 0.8395061728 99 162 2833.0900000000 556.4981341286 5 100 839.8000000000 False False 818 475 634 457 1815 8442 2866.0200000000 128 8442 5 5 2865.6000000000 2866.1800000000 0.5800000000 593 5219 39.0000000000 1 1 2866.0200000000 102.8000000000 5 100 102.8000000000 False False 95 57 63 63 236 8443 3199.8300000000 128 8443 91 88 3198.8600000000 3200.8400000000 1.9800000000 663 5641 0.7878787878 33 33 3200.0000000000 100.0000000000 88 100 236.7727272727 False False 343 101 98 102 584 332 217 265 497 532 176 223 272 303 206 181 238 474 357 248 423 326 120 334 103 364 449 180 176 90 120 317 77 150 174 532 488 123 204 175 520 217 106 152 92 139 136 472 379 296 570 166 114 240 179 238 314 131 183 182 161 136 226 166 299 232 108 190 153 168 166 134 70 77 64 273 127 409 493 234 177 123 86 67 121 519 261 96 8444 3344.8300000000 128 8444 9 7 3344.2300000000 3346.3100000000 2.0800000000 697 5149 12.0000000000 1 1 3344.8300000000 106.0000000000 7 60 106.0000000000 False False 50 148 90 71 57 80 246 8445 3600.0000000000 128 8445 83 73 3598.5800000000 3601.2200000000 2.6400000000 769 5672 4.0000000000 1 1 3600.0000000000 183.1506849315 73 100 183.1506849315 False False 318 62 84 59 733 157 101 101 595 258 147 72 272 140 77 83 84 259 271 172 331 284 66 447 285 312 105 148 231 63 133 538 331 81 76 82 627 179 50 61 71 97 150 226 180 603 93 77 114 100 144 354 80 92 75 78 144 61 137 129 89 52 74 206 62 178 373 116 66 64 63 338 209 8446 988.5900000000 129 8446 9 9 987.9900000000 988.8600000000 0.8700000000 1 9689 1.0000000000 1 1 988.5900000000 71.6666666666 9 50 71.6666666666 False False 61 79 64 74 59 73 68 66 101 8447 998.7600000000 129 8447 94 94 998.3200000000 999.3100000000 0.9900000000 6 6782 1.0000000000 10 11 998.7600000000 120.0413327990 94 100 631.6276595744 False False 674 612 522 722 707 735 668 767 768 456 703 836 593 784 596 601 807 680 905 743 585 565 679 636 826 612 350 732 549 608 667 421 545 599 544 467 709 539 717 494 807 765 532 607 676 721 583 663 580 623 547 540 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102 90 105 306 124 51 126 399 199 166 129 77 188 99 182 91 121 8450 1044.8700000000 129 8450 17 14 1043.0200000000 1045.4900000000 2.4700000000 20 6134 1.0000000000 3 4 1044.1000000000 390.7399477995 14 100 1426.4285714285 False False 59 2780 56 53 7265 6083 59 51 51 78 62 66 503 2804 8451 1050.8600000000 129 8451 36 5 1046.9700000000 1054.6000000000 7.6300000000 20 9757 1.0000000000 1 1 1050.8600000000 382.6000000000 5 100 382.6000000000 False False 324 506 366 399 318 8452 1059.7400000000 129 8452 112 74 1055.5100000000 1063.0000000000 7.4900000000 20 9758 1.0000000000 1 1 1059.7400000000 12345.3513513514 74 100 12345.3513513514 False False 553 856 558 116 724 177 369 1530 163820 129 1226 102 1112 163 51 1282 1078 323 167 127 190 161019 774 83 627 175003 551 110 163 1112 154 645 179 1068 165 1572 74 387 114 831 289 185 56 890 165 103 153 1272 131 152 364 457 2037 69 60 115 952 686 998 864 422 883 98 971 128449 900 114 249287 853 81 1023 775 276 142 8453 1066.6400000000 129 8453 11 11 1066.1800000000 1067.1900000000 1.0100000000 21 9759 1.0000000000 1 1 1066.6400000000 59.8181818181 11 50 59.8181818181 False False 65 70 54 52 70 73 56 52 53 62 51 8454 1072.9500000000 129 8454 7 7 1072.7000000000 1073.1400000000 0.4400000000 24 9760 1.0000000000 1 1 1072.9500000000 74.4285714285 7 50 74.4285714285 False False 75 54 75 60 56 136 65 8455 1087.0200000000 129 8455 38 29 1085.6100000000 1088.5600000000 2.9500000000 27 9761 1.0000000000 1 1 1087.0200000000 79.3793103448 29 100 79.3793103448 False False 62 64 66 101 53 70 78 82 114 75 63 75 131 65 59 81 97 108 70 78 73 58 61 69 82 161 76 57 73 8456 1091.6200000000 129 8456 46 43 1090.4700000000 1093.4300000000 2.9600000000 27 54 0.4000000000 12 15 1091.5900000000 182.2862195499 43 100 137.7674418604 False False 61 62 63 68 715 69 73 89 63 115 105 349 112 440 62 103 59 95 61 95 55 138 65 95 81 116 62 79 66 72 68 81 82 65 62 130 384 75 1005 78 83 67 56 8457 1103.6700000000 129 8457 89 84 1102.8600000000 1104.6200000000 1.7600000000 30 9762 1.0000000000 1 1 1103.6700000000 137.6904761904 84 100 137.6904761904 False False 92 110 72 79 157 85 56 152 167 91 81 167 100 225 178 79 69 149 174 128 109 123 72 212 124 76 77 103 199 159 224 129 159 123 91 183 182 85 131 103 161 275 89 74 205 86 62 80 134 100 156 181 70 93 150 186 231 191 181 92 89 94 103 167 99 169 92 207 317 227 236 121 145 108 267 182 75 115 117 166 167 62 86 283 8458 1115.1400000000 129 8458 56 50 1113.2300000000 1116.6300000000 3.4000000000 33 9763 1.0000000000 1 1 1115.1400000000 251.7600000000 50 100 251.7600000000 False False 149 301 494 160 488 238 68 329 556 114 200 288 127 101 297 96 385 314 83 125 202 334 273 604 133 152 262 375 145 311 61 212 247 607 59 711 76 408 277 149 260 154 342 344 292 206 139 61 213 66 8459 1133.3100000000 129 8459 74 56 1130.4800000000 1135.4100000000 4.9300000000 36 9764 1.0000000000 1 1 1133.3100000000 83.8035714285 56 100 83.8035714285 False False 57 71 63 106 82 71 89 95 84 104 101 74 81 63 66 88 96 87 65 75 133 87 54 67 103 94 74 75 85 79 156 67 74 85 71 156 79 69 71 68 126 78 101 75 64 61 56 63 108 81 65 114 54 79 71 132 8460 1148.6400000000 129 8460 67 57 1146.0300000000 1149.8100000000 3.7800000000 40 9765 1.0000000000 1 1 1148.6400000000 108.9824561403 57 83 108.9824561403 False False 157 75 84 242 80 60 60 355 66 111 135 59 57 130 85 131 139 69 52 247 63 58 133 226 62 111 158 154 98 73 186 62 63 60 164 92 103 128 154 76 71 57 94 100 59 80 117 85 53 66 139 170 155 91 55 133 69 8461 1152.8100000000 129 8461 5 5 1152.7200000000 1153.5500000000 0.8300000000 41 109 0.5714285714 2 7 1153.3000000000 104.2525856382 5 100 169.4000000000 False False 258 147 118 82 242 8462 1157.5600000000 129 8462 93 52 1155.7600000000 1158.6900000000 2.9300000000 41 9766 1.0000000000 1 1 1157.5600000000 210.2692307692 52 100 210.2692307692 False False 126 147 313 131 259 130 86 204 278 109 60 222 221 253 183 211 152 157 419 400 382 526 255 94 108 346 266 118 363 60 172 154 127 593 138 412 215 97 140 181 169 163 222 162 97 134 91 159 296 382 59 192 8463 1163.5200000000 129 8463 5 5 1162.9500000000 1163.8700000000 0.9200000000 43 9767 1.0000000000 1 1 1163.5200000000 64.2000000000 5 20 64.2000000000 False False 73 53 54 56 85 8464 1178.4000000000 129 8464 41 37 1177.1000000000 1181.5900000000 4.4900000000 49 114 0.7333333333 12 30 1178.2800000000 1931.3127414244 37 100 934.9459459459 False False 1936 176 1074 2041 284 77 1824 701 209 335 1203 1519 54 1488 1286 216 2217 2153 1928 1755 1352 131 1992 1437 771 545 121 1465 2195 54 72 110 90 305 887 427 163 8465 1197.6400000000 129 8465 71 69 1196.9200000000 1199.4600000000 2.5400000000 53 153 5.0000000000 1 1 1197.6400000000 220.0869565217 69 100 220.0869565217 False False 228 293 257 481 340 420 140 64 66 256 79 237 131 69 276 196 333 136 376 122 132 132 170 413 148 154 221 245 178 387 245 201 304 180 152 155 137 251 380 172 86 103 352 221 194 87 281 98 175 152 197 232 296 92 339 224 473 248 170 109 453 310 521 63 144 193 106 179 231 8466 1203.8100000000 129 8466 11 11 1203.0200000000 1204.2500000000 1.2300000000 56 9749 1.0000000000 1 1 1203.8100000000 1172.6363636363 11 100 1172.6363636363 False False 393 2440 252 1807 1072 1435 706 1235 148 331 3080 8467 1209.0600000000 129 8467 9 6 1208.4300000000 1209.9100000000 1.4800000000 56 9748 1.0000000000 1 1 1209.0600000000 90.6666666666 6 100 90.6666666666 False False 181 69 91 54 52 97 8468 1229.3600000000 129 8468 5 5 1228.9000000000 1229.6100000000 0.7100000000 64 9751 1.0000000000 1 1 1229.3600000000 138.6000000000 5 100 138.6000000000 False False 68 83 252 99 191 8469 1236.9400000000 129 8469 72 57 1235.4200000000 1237.8700000000 2.4500000000 67 9750 1.0000000000 1 1 1236.9400000000 77.8771929824 57 83 77.8771929824 False False 76 94 63 77 123 71 85 55 74 83 83 70 82 99 76 74 72 93 96 107 121 97 97 62 63 78 80 56 92 81 83 89 62 76 52 131 85 56 72 60 67 55 81 79 60 79 65 69 64 71 66 74 59 60 65 106 73 8470 1253.6300000000 129 8470 81 80 1253.0700000000 1254.5900000000 1.5200000000 71 209 13.0000000000 1 1 1253.6300000000 385.4250000000 80 100 385.4250000000 False False 198 110 100 505 437 203 448 417 155 855 888 424 254 425 91 157 642 861 259 268 139 469 541 644 1191 153 278 115 534 186 380 130 387 101 868 139 698 89 526 1223 938 217 430 447 718 1084 645 719 127 363 65 489 254 687 85 98 155 304 594 313 360 118 87 136 64 155 143 240 422 63 255 224 297 516 146 772 87 857 591 81 8471 1259.3300000000 129 8471 98 94 1258.9300000000 1260.2300000000 1.3000000000 72 9752 1.0000000000 1 1 1259.3300000000 358.2553191489 94 100 358.2553191489 False False 323 383 271 203 223 527 375 374 500 1719 100 356 233 486 244 467 400 183 307 617 306 250 145 358 292 374 883 319 217 169 454 1562 221 310 274 296 206 290 266 191 405 446 196 332 271 317 111 301 381 231 248 242 167 239 364 354 466 119 260 265 112 372 99 437 223 367 313 271 191 294 536 169 329 368 272 281 319 530 264 324 894 313 291 1782 536 101 329 288 279 199 311 365 217 311 8472 1261.7500000000 129 8472 92 92 1261.0800000000 1262.4100000000 1.3300000000 73 9753 1.0000000000 1 1 1261.7500000000 554.9456521739 92 100 554.9456521739 False False 317 261 212 555 277 521 1048 804 472 1430 390 1335 450 557 270 472 593 1070 446 550 886 116 903 1073 701 239 1213 959 476 409 189 1377 415 439 395 619 424 125 527 224 1105 682 635 88 663 1068 348 463 372 354 227 584 523 777 803 269 915 271 220 666 897 820 70 208 297 176 76 617 277 533 429 175 139 229 549 508 221 555 1333 945 916 1431 857 662 292 384 490 374 258 933 418 214 8473 1266.9700000000 129 8473 5 5 1266.6000000000 1267.3600000000 0.7600000000 75 248 4.3333333333 2 3 1266.9400000000 100.0000000000 5 80 123.4000000000 False False 127 84 217 66 123 8474 1272.0000000000 129 8474 30 25 1271.5500000000 1273.0100000000 1.4600000000 76 258 0.4117647058 6 17 1271.8800000000 372.5669564812 25 100 145.1600000000 False False 82 292 149 71 65 116 109 210 104 113 61 110 122 113 276 458 137 296 78 75 67 121 64 267 73 8475 1274.9400000000 129 8475 8 7 1274.2100000000 1275.1900000000 0.9800000000 77 223 5.0000000000 1 2 1275.4200000000 100.7001448050 7 100 514.0000000000 False False 52 816 69 613 492 736 820 8476 1291.0200000000 129 8476 102 78 1290.3100000000 1293.9500000000 3.6400000000 83 9754 1.0000000000 1 1 1291.0200000000 157.2051282051 78 100 157.2051282051 False False 107 72 72 70 217 111 139 75 377 151 176 153 102 159 103 112 337 178 116 94 134 201 498 110 101 352 75 57 68 267 91 290 84 132 195 58 130 84 543 154 225 56 285 433 130 64 106 84 318 247 334 80 78 83 102 157 241 66 96 66 219 71 69 95 98 64 74 72 141 86 196 144 82 261 81 195 389 129 8477 1296.3400000000 129 8477 32 31 1295.9900000000 1297.5200000000 1.5300000000 85 334 2.0000000000 1 1 1296.3400000000 276.1290322580 31 100 276.1290322580 False False 524 130 226 580 72 375 215 61 113 534 388 430 330 602 305 333 402 241 280 358 145 161 400 413 246 61 81 152 212 74 116 8478 1301.9100000000 129 8478 23 22 1300.3900000000 1302.3500000000 1.9600000000 89 372 4.0000000000 1 1 1301.9100000000 264.6818181818 22 100 264.6818181818 False False 64 88 63 1285 67 70 75 900 56 751 61 83 67 55 94 57 70 58 62 748 992 57 8479 1309.9200000000 129 8479 88 88 1309.5600000000 1310.3100000000 0.7500000000 90 275 0.8750000000 1 16 1309.9300000000 920.0708683179 88 100 2645.7272727272 False False 4107 4064 2625 3373 1407 4076 1715 2952 5158 3228 887 2118 762 2148 1487 4902 5553 2104 1999 4209 5374 1805 2155 2020 1385 2605 1278 4440 1095 2526 2240 3491 1961 2806 5954 1579 2689 2422 2381 1566 4068 1019 1022 1832 1331 569 1881 2766 909 2408 1382 2151 1874 3375 1334 3315 2602 5067 3475 3874 2372 2449 4025 1147 1503 6242 1301 3532 3891 4143 3258 1515 2019 4729 1645 4033 2186 3426 5124 965 3261 1202 2906 928 971 1480 1608 4063 8480 1320.3600000000 129 8480 88 81 1319.7500000000 1321.9300000000 2.1800000000 95 308 2.0000000000 1 1 1320.3600000000 171.0740740740 81 100 171.0740740740 False False 138 93 96 246 146 159 175 334 201 619 247 355 131 62 118 197 259 222 255 120 216 209 211 228 246 154 100 118 73 94 113 284 177 65 171 91 205 88 87 113 349 182 65 200 77 198 325 135 143 128 191 139 203 215 263 187 87 74 105 196 195 146 115 116 112 89 73 90 76 123 135 721 113 66 188 161 64 174 157 120 145 8481 1332.8200000000 129 8481 6 5 1331.4500000000 1332.9700000000 1.5200000000 102 9776 1.0000000000 1 1 1332.8200000000 87.8000000000 5 60 87.8000000000 False False 101 121 73 62 82 8482 1335.5400000000 129 8482 5 5 1335.3200000000 1335.8800000000 0.5600000000 103 9774 1.0000000000 1 2 1335.5200000000 279.2370177895 5 100 487.0000000000 False False 675 460 539 277 484 8483 1346.3400000000 129 8483 68 56 1345.5800000000 1348.5800000000 3.0000000000 110 9775 1.0000000000 1 1 1346.3400000000 123.7678571428 56 100 123.7678571428 False False 131 280 67 179 213 224 93 129 64 73 194 75 76 119 73 95 165 125 194 133 70 91 146 78 64 294 93 53 78 51 177 76 162 155 82 82 75 71 70 333 115 150 86 193 370 123 93 91 76 61 69 125 77 117 114 68 8484 1350.9700000000 129 8484 28 22 1349.8500000000 1351.8000000000 1.9500000000 111 5338 2.0000000000 1 1 1350.9700000000 101.7272727272 22 100 101.7272727272 False False 72 64 70 218 101 86 71 84 60 59 81 141 272 194 88 57 68 79 128 61 113 71 8485 1355.6000000000 129 8485 35 31 1354.6500000000 1356.6500000000 2.0000000000 114 447 2.0000000000 1 1 1355.6000000000 98.4838709677 31 100 98.4838709677 False False 63 55 59 60 379 83 66 229 74 71 193 64 66 64 71 68 77 57 103 59 52 57 60 66 74 113 318 64 64 71 153 8486 1360.5600000000 129 8486 84 79 1359.4400000000 1362.2700000000 2.8300000000 115 9777 1.0000000000 1 2 1360.5600000000 100.0000000000 79 100 184.0886075949 False False 262 124 120 344 277 276 558 217 156 124 238 308 324 122 301 233 117 200 312 222 173 97 73 72 387 139 99 153 102 210 248 123 113 95 173 66 102 99 162 70 109 130 69 185 163 54 245 194 83 81 100 231 214 253 86 295 82 107 168 240 273 135 71 152 186 94 183 70 245 191 117 1168 119 106 251 137 120 131 114 8487 1370.6200000000 129 8487 17 12 1370.0600000000 1371.7900000000 1.7300000000 118 9778 1.0000000000 1 1 1370.6200000000 103.5000000000 12 67 103.5000000000 False False 82 62 70 75 68 147 72 76 123 80 255 132 8488 1375.9700000000 129 8488 93 88 1375.2700000000 1376.7100000000 1.4400000000 119 9780 1.0000000000 1 1 1375.9700000000 354.4545454545 88 100 354.4545454545 False False 285 342 162 464 189 296 201 307 320 390 906 499 735 105 268 322 319 430 602 261 478 176 522 282 678 289 511 382 165 166 249 309 520 238 465 636 266 383 306 795 237 489 119 625 639 974 192 289 131 444 473 460 644 300 400 254 399 324 598 190 258 118 264 156 220 322 218 296 440 244 274 190 145 527 225 118 179 658 220 150 254 391 318 462 138 466 218 323 8489 1391.2500000000 129 8489 89 88 1390.2700000000 1391.9000000000 1.6300000000 125 477 0.8400000000 4 25 1391.2200000000 851.7629728461 88 100 1512.2727272727 False False 1415 2535 1008 1514 746 1514 62 1702 2137 361 1708 1310 675 3091 691 167 3663 1751 1227 2274 4514 1840 2229 1425 1430 270 1424 3477 75 861 288 1848 1434 75 4724 1137 1362 2371 2493 1756 3738 759 1490 1154 2287 1161 2286 1342 371 835 1568 1409 1261 3396 1055 158 1224 4433 977 115 1008 1167 3239 82 634 2527 917 1071 2358 1829 1342 2401 121 2181 142 2019 57 429 2533 58 4116 1164 1402 1368 1128 1134 765 285 8490 1395.2800000000 129 8490 6 5 1394.7800000000 1395.4700000000 0.6900000000 127 468 0.2857142857 9 14 1395.3700000000 239.9565893014 5 100 275.8000000000 False False 358 320 125 172 404 8491 1401.9100000000 129 8491 88 85 1401.2000000000 1403.0600000000 1.8600000000 128 9779 1.0000000000 1 1 1401.9100000000 218.8823529411 85 100 218.8823529411 False False 180 324 111 473 64 162 118 196 157 104 286 363 148 169 100 149 166 254 358 285 208 165 145 129 557 308 156 77 136 119 486 93 211 443 143 169 237 662 326 355 124 488 381 275 169 169 63 359 347 445 353 319 145 96 301 185 434 112 110 153 314 52 96 99 243 100 136 240 167 128 218 79 171 197 124 237 91 203 264 209 263 138 277 96 143 8492 1406.4600000000 129 8492 38 34 1406.0100000000 1406.8800000000 0.8700000000 130 451 0.5000000000 1 10 1406.3800000000 203.6164107327 34 100 103.1176470588 False False 84 106 63 93 77 304 97 230 78 120 74 144 61 113 115 100 215 71 98 113 55 66 101 68 119 97 84 129 80 68 66 80 76 61 8493 1411.9000000000 129 8493 82 82 1411.5400000000 1412.5700000000 1.0300000000 132 521 0.9130434782 2 23 1411.8800000000 1228.8282226710 82 100 2229.6951219512 False False 2198 4064 1607 2161 1086 1806 130 2515 2591 3194 1516 1455 3987 1429 210 4040 2015 1639 2408 5425 2971 3020 1656 2377 2622 4364 97 1177 2371 2135 166 6275 2133 1973 3166 3697 3316 4083 1377 2111 1996 3667 2400 2688 1933 774 1113 2753 2114 2264 4527 1268 216 1834 4750 2385 189 1323 1502 3699 171 1148 2875 1408 1664 3408 2716 1817 2464 181 2789 2741 3021 108 4533 2065 1919 2424 1689 2059 1310 367 8494 1418.9500000000 129 8494 69 63 1418.3300000000 1419.4300000000 1.1000000000 135 9781 1.0000000000 1 1 1418.9500000000 98.8730158730 63 100 98.8730158730 False False 59 84 85 56 91 66 116 86 176 223 94 147 62 129 81 150 118 99 69 101 89 89 101 135 56 120 71 83 75 121 79 74 129 78 115 75 162 100 101 64 69 119 66 59 91 80 140 139 92 131 67 68 68 124 82 129 100 131 89 76 93 140 67 8495 1422.0200000000 129 8495 92 83 1421.5500000000 1422.7900000000 1.2400000000 136 9782 1.0000000000 1 1 1422.0200000000 214.4457831325 83 100 214.4457831325 False False 230 229 132 117 90 376 304 332 322 98 58 111 152 142 143 160 83 140 380 297 81 316 223 306 174 168 301 98 182 212 385 117 336 652 225 342 299 456 274 171 114 344 185 182 153 209 65 82 297 168 127 380 247 130 117 335 128 111 126 164 427 112 301 130 283 191 324 128 158 98 253 125 338 347 433 302 133 200 113 122 124 123 156 8496 1430.3600000000 129 8496 67 51 1429.3800000000 1431.3100000000 1.9300000000 138 9768 1.0000000000 1 1 1430.3600000000 91.8235294117 51 100 91.8235294117 False False 108 104 73 60 53 92 174 72 111 63 111 150 135 91 146 69 71 88 75 75 77 71 101 96 125 70 63 58 71 63 55 56 85 74 65 94 94 72 95 151 139 74 235 102 68 141 66 59 72 76 94 8497 1436.6000000000 129 8497 5 5 1436.3700000000 1436.6400000000 0.2700000000 141 7036 0.8333333333 12 12 1436.6000000000 100.0000000000 5 100 506.4000000000 False False 295 104 118 1767 248 09ec5004-e0f7-4325-b392-59a264daf51f Homoserine Acid (Amino) M000019 101 L- C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 672-15-1 ChEBI:15699 C00263 homoserine e75273d0-00b2-431a-9c7a-6c2347b9565e Homoserine (3TMS) A146001 101 C13H33NO3Si3 56273-04-2 True False False 1 8498 1440.1700000000 129 8498 5 5 1439.8100000000 1440.3700000000 0.5600000000 143 7665 0.2857142857 6 7 1440.1800000000 103.1888946163 5 100 175.4000000000 False False 159 189 133 164 232 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 8499 1445.6600000000 129 8499 5 5 1445.4100000000 1445.7400000000 0.3300000000 144 497 0.8684210526 15 38 1445.6500000000 711.7990318028 5 100 1877.6000000000 False False 1051 499 470 6423 945 8500 1452.5000000000 129 8500 84 84 1452.1200000000 1452.7600000000 0.6400000000 147 9770 1.0000000000 1 1 1452.5000000000 415.9404761904 84 100 415.9404761904 False False 318 251 205 958 311 179 135 200 265 1016 779 360 490 215 124 496 711 1033 252 400 258 407 164 528 89 341 382 292 391 170 479 503 345 447 303 181 605 440 356 527 1206 779 511 454 265 267 801 538 417 1080 344 406 256 631 170 566 182 470 377 441 239 312 237 452 329 454 329 331 674 166 278 111 206 222 298 260 147 530 301 1538 350 630 230 248 8501 1455.7000000000 129 8501 96 90 1455.1400000000 1456.1900000000 1.0500000000 149 9769 1.0000000000 1 1 1455.7000000000 122.5888888888 90 100 122.5888888888 False False 100 72 112 109 109 172 187 201 194 345 104 146 103 67 110 113 110 131 99 99 103 76 153 195 169 92 257 160 103 131 103 169 107 147 136 72 142 58 148 70 168 105 130 93 124 153 105 89 63 141 92 80 115 97 130 103 72 137 97 111 150 115 151 87 98 144 69 121 98 124 71 96 124 71 59 66 195 110 153 286 155 150 113 100 61 92 151 129 113 102 8502 1462.4300000000 129 8502 90 88 1461.0100000000 1464.1100000000 3.1000000000 150 610 8.0000000000 1 1 1462.4300000000 3402.8181818181 88 100 3402.8181818181 False False 1063 2102 19907 6284 6380 25697 241 1681 24143 292 1679 4120 992 1545 10035 231 3849 5411 699 976 3034 1473 1289 1797 10624 222 2173 2703 130 5486 198 931 5690 152 3606 3881 895 1201 2178 8234 1953 4570 1011 5152 2152 1369 1103 1229 5040 3673 2238 1393 1164 2475 1033 150 4663 3198 4506 501 9374 563 1952 190 8046 1270 8048 16671 1973 1374 725 1565 108 1221 222 1227 211 334 1090 120 1852 1270 935 1178 852 1220 13870 190 8503 1466.2000000000 129 8503 50 50 1465.8900000000 1466.4900000000 0.6000000000 151 546 2.0000000000 1 1 1466.2000000000 222.7000000000 50 100 222.7000000000 False False 280 346 205 81 264 228 82 255 213 52 104 111 245 264 550 68 185 281 197 102 182 290 61 70 119 269 67 236 91 179 151 59 107 213 193 275 423 186 416 315 269 163 107 1362 297 80 337 103 176 226 8504 1470.1200000000 129 8504 14 12 1468.8800000000 1471.4700000000 2.5900000000 153 9772 1.0000000000 1 1 1470.1200000000 175.0000000000 12 83 175.0000000000 False False 69 61 164 122 349 292 308 66 196 191 61 221 8505 1477.3200000000 129 8505 88 88 1476.6900000000 1478.3400000000 1.6500000000 156 736 0.8803418803 26 117 1477.3100000000 3013.8070951154 88 100 7663.1363636363 False False 17981 9882 9333 4536 1896 20045 406 9794 14637 3053 6029 2168 1415 23536 1881 8764 8375 2247 4865 22760 9504 17059 6430 6086 3120 1964 6497 9433 489 7948 1968 10190 5103 4637 12735 6111 15257 9101 6805 3936 9225 2368 10427 4292 7102 3333 17178 7348 1220 2397 11028 5315 4354 9205 5367 5047 2982 9010 3453 6173 6429 7894 9058 461 1927 25669 2813 13894 7707 12705 12000 13736 3338 14448 2071 17787 519 3259 20493 285 10577 3899 14491 5353 8327 2725 2023 5668 8506 1482.8600000000 129 8506 8 8 1482.4000000000 1483.6500000000 1.2500000000 158 795 0.7058823529 5 34 1482.7800000000 1116.3862934440 8 100 1357.1250000000 False False 2436 72 1947 1425 56 1956 2909 56 8507 1487.0200000000 129 8507 10 10 1486.5900000000 1488.2500000000 1.6600000000 159 9771 1.0000000000 1 1 1487.0200000000 65.6000000000 10 50 65.6000000000 False False 76 63 73 52 63 74 75 56 70 54 8508 1490.7900000000 129 8508 79 76 1490.2800000000 1491.2200000000 0.9400000000 160 9773 1.0000000000 1 1 1490.7900000000 201.9736842105 76 100 201.9736842105 False False 99 284 125 201 170 211 409 239 228 107 222 100 65 143 169 159 183 178 128 166 216 173 495 113 122 282 124 91 443 163 184 472 152 174 618 261 381 446 124 57 138 182 135 132 140 121 281 105 216 171 169 177 173 115 259 465 302 201 131 198 239 84 92 135 146 108 330 125 373 175 156 96 60 190 245 308 8509 1500.1000000000 129 8509 68 55 1498.8600000000 1502.6300000000 3.7700000000 162 6495 0.8421052631 14 19 1502.4600000000 1370.3274081975 55 100 698.9090909090 False False 61 68 73 101 75 89 115 98 2367 80 2358 84 76 66 57 1669 91 59 61 2972 2606 108 75 430 1049 65 122 1505 1372 67 1229 2154 1542 2545 358 4895 78 85 84 60 73 66 66 82 111 54 71 55 52 109 76 82 1192 2842 2460 8510 1509.5100000000 129 8510 19 17 1509.0100000000 1509.8000000000 0.7900000000 165 643 5.5000000000 2 2 1509.4400000000 100.0000000000 17 100 152.3529411764 False False 112 154 132 60 272 71 169 155 211 210 96 134 184 189 132 182 127 8511 1514.7700000000 129 8511 43 38 1513.7300000000 1516.2500000000 2.5200000000 166 659 4.8571428571 4 7 1513.9000000000 563.1474216478 38 100 232.6052631578 False False 99 143 2169 60 90 108 77 1925 139 646 82 61 228 119 90 113 73 85 65 61 126 59 116 55 52 162 88 69 368 67 715 54 55 104 55 121 62 78 8512 1523.4100000000 129 8512 145 85 1519.1500000000 1524.9100000000 5.7600000000 170 690 13.0000000000 1 1 1523.4100000000 458.0705882352 85 100 458.0705882352 False False 579 288 532 158 315 502 189 71 410 7086 283 164 86 309 222 246 290 123 420 213 164 407 275 499 159 3131 745 98 210 2487 112 140 180 278 94 299 407 130 89 101 107 151 595 191 220 426 91 119 496 372 304 79 108 60 147 86 264 294 72 92 65 159 879 434 311 315 198 250 168 108 286 1959 355 79 4607 141 71 141 80 396 200 90 237 357 285 8513 1528.4400000000 129 8513 88 88 1528.1000000000 1529.0900000000 0.9900000000 171 859 0.4705882352 3 17 1528.3600000000 1206.4632057476 88 100 2503.0681818181 False False 2976 3390 1469 2608 1098 3366 959 3456 3621 153 3299 2520 1622 2974 1351 1886 3144 1789 3209 4605 4714 1481 2475 2892 4370 143 4778 2736 403 988 192 1933 4298 1093 3605 3681 2144 2581 2816 6913 4199 2397 1438 4042 5866 2997 2057 2266 971 2362 5667 2657 2870 3564 1859 1492 2343 5051 2820 1354 1195 1375 4034 626 1676 5341 1484 2777 3024 2529 1768 2380 797 2790 111 3393 551 269 4476 426 3531 2071 2118 2457 1213 2760 1613 1482 8514 1533.6400000000 129 8514 18 18 1533.0200000000 1535.3000000000 2.2800000000 172 9723 0.8333333333 6 6 1534.8600000000 174.4396635073 18 100 403.9444444444 False False 140 595 63 3709 176 55 66 58 190 76 54 66 82 1281 96 274 96 194 8515 1538.9300000000 129 8515 83 83 1538.5900000000 1539.4500000000 0.8600000000 174 9005 0.6666666666 3 3 1538.8800000000 100.0000000000 83 100 471.8674698795 False False 353 462 318 449 310 566 1106 734 461 422 497 445 346 265 465 317 427 707 592 470 188 664 501 595 645 353 688 206 350 578 515 381 600 263 419 340 803 378 530 166 482 587 455 222 496 269 408 634 586 440 469 364 541 365 386 518 482 196 188 370 1400 315 760 188 425 428 345 343 215 355 425 531 1023 567 887 347 558 375 369 145 713 301 817 8516 1545.2000000000 129 8516 89 88 1544.9100000000 1545.7000000000 0.7900000000 179 892 1.0000000000 11 32 1545.1800000000 397.6541731032 88 100 1049.6590909090 False False 1434 1537 626 1022 361 1006 265 1081 1596 4384 395 723 486 557 551 1149 1071 799 950 1712 1465 339 875 844 965 3394 611 1285 128 652 2296 1363 1285 852 985 857 895 855 883 1386 1250 741 437 1268 528 291 669 993 234 664 602 800 829 987 424 798 610 1210 944 595 939 664 1284 159 495 2731 283 1525 1697 1176 1467 960 385 2784 2975 1833 306 4609 2061 207 572 502 974 436 416 720 534 882 8517 1549.3800000000 129 8517 12 12 1548.6100000000 1550.0100000000 1.4000000000 181 9721 1.0000000000 1 1 1549.3800000000 71.9166666666 12 67 71.9166666666 False False 68 65 125 51 51 62 66 70 76 76 75 78 8518 1554.0400000000 129 8518 92 88 1552.9500000000 1554.6900000000 1.7400000000 184 9722 1.0000000000 1 1 1554.0400000000 305.8068181818 88 100 305.8068181818 False False 243 286 172 493 221 166 90 298 266 231 453 504 175 360 120 593 338 597 456 331 342 219 405 252 308 243 326 314 233 241 108 157 516 152 366 273 331 254 176 464 363 336 261 747 290 257 313 391 178 319 650 374 409 259 356 183 319 197 444 277 309 309 429 122 228 300 219 269 395 250 289 484 140 341 184 223 175 207 331 140 143 457 269 568 187 487 140 320 8519 1562.8100000000 129 8519 47 39 1562.1800000000 1563.6400000000 1.4600000000 187 6695 4.0000000000 1 1 1562.8100000000 136.1794871794 39 100 136.1794871794 False False 227 112 109 321 93 123 106 165 112 111 60 76 57 66 65 171 73 164 135 103 169 63 77 163 70 180 330 102 80 134 181 451 164 101 56 68 86 112 275 8520 1567.7500000000 129 8520 93 79 1565.9100000000 1568.3500000000 2.4400000000 189 837 0.4375000000 5 16 1568.0400000000 811.6192085452 79 100 454.8607594936 False False 1011 138 267 409 127 978 187 360 73 764 258 281 918 1433 250 263 546 1414 247 563 102 106 85 842 227 448 111 175 88 1230 301 86 872 110 112 126 141 69 404 103 1031 523 457 119 76 299 1087 430 307 144 1007 249 273 360 916 151 116 156 502 1909 66 227 122 382 155 551 731 269 1383 585 260 513 244 432 908 496 365 546 1362 8521 1571.5700000000 129 8521 87 87 1570.4500000000 1572.1600000000 1.7100000000 191 1087 8.6666666666 1 3 1571.6000000000 209.9416284026 87 100 1585.1264367816 False False 646 1012 2082 1111 2229 2802 249 2415 4344 7578 1387 1187 2284 509 1968 415 1050 4881 1658 926 517 2407 2342 1682 3734 2108 628 146 1285 4398 579 1812 187 619 1897 676 908 603 2491 833 1632 333 1397 2175 1454 347 1733 2596 908 2178 4138 3151 831 933 87 909 926 1303 170 1148 306 712 255 2476 2171 1559 2462 688 606 620 314 66 943 3304 1590 169 6495 1078 131 806 3176 942 992 296 3799 2883 133 8522 1576.4000000000 129 8522 10 8 1575.8800000000 1576.7200000000 0.8400000000 193 9726 1.0000000000 1 1 1576.4000000000 78.8750000000 8 50 78.8750000000 False False 81 66 162 75 69 54 50 74 8523 1580.5800000000 129 8523 5 5 1580.5700000000 1580.6800000000 0.1100000000 195 9002 0.5000000000 2 4 1580.6000000000 185.4229441691 5 100 246.4000000000 False False 151 325 230 291 235 8524 1583.6300000000 129 8524 35 32 1583.3300000000 1584.6000000000 1.2700000000 197 1032 15.0000000000 1 1 1583.6300000000 241.3750000000 32 100 241.3750000000 False False 295 66 242 339 123 58 235 429 56 119 349 336 186 187 465 238 360 542 298 228 333 272 438 239 326 95 64 66 215 212 228 85 8525 1588.1500000000 129 8525 88 83 1587.6500000000 1588.8700000000 1.2200000000 200 9724 1.0000000000 1 1 1588.1500000000 287.0602409638 83 100 287.0602409638 False False 280 104 365 196 239 520 300 462 542 510 254 395 243 255 74 76 214 718 533 119 204 429 509 162 585 93 152 251 289 136 131 116 104 249 270 89 190 85 125 130 135 685 605 212 426 248 214 634 635 554 84 259 80 118 99 244 92 201 158 62 278 371 608 235 411 95 273 256 135 91 336 430 390 529 169 107 559 366 413 107 719 342 163 8526 1600.9400000000 129 8526 151 88 1598.1500000000 1603.8800000000 5.7300000000 206 9725 1.0000000000 1 1 1600.9400000000 962.8636363636 88 100 962.8636363636 False False 239 255 150 379 152 295 167 369 191 2404 3259 315 3159 852 152 290 97 248 4257 244 145 346 267 1361 3384 2161 5008 191 209 78 1236 144 1022 265 222 1629 170 491 235 5814 134 888 102 1827 4445 2966 205 238 134 274 5162 2630 5215 133 280 271 306 197 278 288 183 92 190 217 121 1398 123 150 213 224 135 292 211 153 1120 410 285 3086 436 177 198 1569 226 2228 174 2825 204 267 8527 1608.3900000000 129 8527 6 5 1608.1200000000 1608.7700000000 0.6500000000 208 921 2.1666666666 3 6 1608.2700000000 212.9270097453 5 100 603.0000000000 False False 772 1176 484 282 301 8528 1613.5800000000 129 8528 92 88 1611.8300000000 1614.7700000000 2.9400000000 210 6225 3.0000000000 1 3 1613.6700000000 843.2837972270 88 100 1560.6250000000 False False 2002 914 196 1339 993 303 420 563 63 630 4676 158 3111 1051 1850 213 104 225 3723 1552 339 961 2371 435 6245 549 5225 1070 375 58 278 203 3413 166 2204 6217 1256 1664 737 4803 219 5561 404 5891 5306 6451 1006 567 658 679 6892 3061 4082 1346 1339 163 834 263 2117 136 97 100 264 719 542 2109 1078 227 497 433 124 286 125 296 167 2412 112 320 287 376 923 3454 1024 6429 342 3792 936 234 8529 1619.1600000000 129 8529 61 57 1618.4500000000 1620.6600000000 2.2100000000 215 9714 0.2857142857 2 7 1619.0600000000 315.5213534126 57 100 139.5438596491 False False 117 81 217 73 83 92 106 301 194 90 88 206 293 168 90 90 146 89 228 125 92 196 131 131 83 74 68 294 108 117 74 234 129 55 63 105 220 184 195 222 85 285 247 76 146 97 105 90 76 91 140 74 97 196 59 91 347 8530 1628.5900000000 129 8530 91 82 1626.1900000000 1630.0800000000 3.8900000000 220 1259 0.8400000000 49 125 1629.1000000000 4411.4424879704 82 100 2728.3048780487 False False 6153 118 187 101 106 181 1464 1106 195 9144 79 10000 5088 79 1229 87 78 13003 10832 94 3642 230 985 162 12389 95 612 172 314 160 1095 106 142 4982 394 90 239 127 127 2284 161 14345 7230 3126 487 78 62 14292 9744 9111 92 208 1205 59 100 132 1142 88 182 97 1010 96 14469 87 152 204 834 235 3278 720 735 11287 671 219 626 9222 5727 5097 2418 15238 104 1680 8531 1635.5800000000 129 8531 91 80 1632.9900000000 1636.1500000000 3.1600000000 222 9715 1.0000000000 1 2 1634.7200000000 2763.6068805290 80 100 964.7000000000 False False 94 93 69 307 129 73 184 235 88 17441 701 422 253 101 83 96 213 563 68 209 78 285 233 443 7735 593 88 97 80 9229 338 69 82 405 148 724 80 327 77 230 833 561 89 148 103 317 651 439 295 90 102 92 250 179 344 97 80 69 177 152 130 92 97 77 78 104 70 6341 143 98 20371 121 99 149 241 63 373 475 128 95 8532 1641.9500000000 129 8532 65 65 1641.6300000000 1642.5200000000 0.8900000000 227 9711 1.0000000000 1 1 1641.9500000000 173.3538461538 65 100 173.3538461538 False False 173 196 126 109 240 303 157 267 73 82 175 281 176 315 87 70 124 101 157 121 219 113 76 306 277 80 283 147 111 364 113 185 184 76 143 93 137 171 118 143 59 288 81 289 106 162 246 139 456 202 116 147 114 59 165 173 255 252 201 210 128 148 216 104 280 8533 1645.4900000000 129 8533 81 80 1644.9400000000 1646.0700000000 1.1300000000 228 1343 5.6666666666 2 3 1645.4400000000 116.6870935516 80 100 868.5500000000 False False 646 603 78 2851 137 80 409 73 709 1277 1202 3570 554 288 569 1457 1772 443 500 577 498 316 2118 231 1013 600 64 118 193 273 1036 948 1922 425 453 446 1215 291 1417 422 2877 1027 1160 353 274 282 4536 1220 1329 1070 929 504 4634 351 5420 95 250 416 90 301 453 303 196 788 446 256 543 238 166 552 502 224 436 1563 620 764 435 1535 478 74 8534 1649.5200000000 129 8534 71 63 1648.5500000000 1650.6900000000 2.1400000000 230 9713 1.0000000000 1 1 1649.5200000000 136.4126984126 63 100 136.4126984126 False False 135 63 76 109 88 140 164 496 70 104 66 95 167 187 55 91 155 117 111 421 166 88 255 69 138 187 79 136 78 81 154 62 51 136 177 84 125 54 197 128 96 78 77 96 56 80 81 233 91 58 114 93 110 430 153 75 615 151 73 107 107 159 106 8535 1654.6000000000 129 8535 82 68 1652.8300000000 1656.5200000000 3.6900000000 232 9712 1.0000000000 1 1 1654.6000000000 101.3970588235 68 100 101.3970588235 False False 80 93 84 93 100 78 88 124 131 91 109 59 79 91 229 119 79 61 199 125 154 78 94 86 90 69 101 57 96 79 126 141 92 91 64 146 173 133 72 90 68 138 102 163 88 58 63 86 76 68 103 79 127 116 72 90 92 70 77 72 139 103 66 87 123 225 135 65 8536 1658.3300000000 129 8536 15 14 1657.6000000000 1658.7400000000 1.1400000000 234 7765 0.6666666666 1 3 1658.3600000000 150.1595375558 14 67 95.5000000000 False False 119 75 74 105 59 152 52 82 53 95 99 98 192 82 8537 1666.7500000000 129 8537 85 74 1663.8600000000 1669.4200000000 5.5600000000 236 1164 3.0000000000 1 7 1667.2500000000 1764.1219595177 74 100 1825.7297297297 False False 249 87 75 144 66 167 136 12192 4927 59 7050 368 310 66 62 2930 154 72 503 630 711 4859 6369 7170 108 63 75 4740 130 1364 348 3246 652 275 3533 63 2900 176 2770 8190 7559 298 216 121 6320 1986 7407 332 427 67 89 123 86 317 73 177 155 84 230 75 8805 439 115 11588 161 126 191 1817 137 4796 200 2291 214 93 8538 1672.4700000000 129 8538 27 25 1671.4800000000 1673.7600000000 2.2800000000 237 9720 1.0000000000 1 1 1672.4700000000 97.2000000000 25 100 97.2000000000 False False 67 71 63 72 181 61 73 96 179 105 99 90 99 123 104 87 66 66 88 68 59 319 73 61 60 8539 1675.7600000000 129 8539 62 58 1675.2200000000 1676.6300000000 1.4100000000 239 9719 1.0000000000 1 1 1675.7600000000 151.8793103448 58 100 151.8793103448 False False 141 117 81 126 135 133 76 448 104 291 54 71 103 95 241 161 124 72 395 83 56 100 140 79 71 156 521 405 278 152 75 443 113 139 94 81 59 113 317 67 62 66 68 152 70 145 126 135 80 214 92 119 171 101 59 432 131 76 8540 1678.9000000000 129 8540 5 5 1678.4000000000 1679.0400000000 0.6400000000 241 9716 1.0000000000 1 1 1678.9000000000 248.2000000000 5 100 248.2000000000 False False 271 273 164 204 329 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 8541 1683.1400000000 129 8541 83 83 1682.7500000000 1683.3600000000 0.6100000000 242 6120 1.0000000000 2 7 1683.1200000000 410.0104458001 83 100 1061.0120481927 False False 803 1122 817 957 672 922 622 1541 1417 1435 1414 1308 939 568 251 689 1175 1722 1835 1439 832 1142 1491 1822 2465 1236 383 327 850 1679 578 1297 1671 747 717 910 2623 706 1546 454 1286 2247 1654 586 1402 487 892 2500 1777 1234 913 1003 444 879 1500 1342 420 464 275 752 531 658 2182 284 1012 1046 728 671 495 193 959 1554 527 1294 313 1092 1470 1169 1005 491 1961 744 504 8542 1686.5600000000 129 8542 7 7 1686.2400000000 1687.2200000000 0.9800000000 243 9718 1.0000000000 1 1 1686.5600000000 70.1428571428 7 83 70.1428571428 False False 54 86 107 55 56 64 69 8543 1690.8100000000 129 8543 93 88 1690.3400000000 1692.0700000000 1.7300000000 244 9717 1.0000000000 1 1 1690.8100000000 253.0340909090 88 100 253.0340909090 False False 198 223 164 452 223 125 410 195 140 139 375 500 350 161 266 130 140 342 537 169 232 148 260 155 508 143 288 184 285 107 68 122 368 133 252 384 190 181 367 460 147 392 137 539 381 281 126 174 218 429 344 347 418 233 226 195 58 361 154 345 122 219 71 169 456 280 366 335 232 295 175 130 211 74 117 180 218 362 169 321 173 349 178 369 142 461 237 277 8544 1697.7000000000 129 8544 74 65 1697.1600000000 1698.9400000000 1.7800000000 247 9735 1.0000000000 1 1 1697.7000000000 147.3692307692 65 100 147.3692307692 False False 368 102 126 138 188 77 98 178 54 242 216 97 84 222 256 125 83 69 205 99 85 120 53 108 188 124 130 183 127 209 250 161 294 171 96 137 142 58 62 191 208 618 106 77 91 70 103 65 90 241 91 138 175 71 137 178 97 80 78 235 91 164 115 263 81 8545 1700.4800000000 129 8545 90 90 1699.9800000000 1701.0100000000 1.0300000000 248 1544 2.0000000000 1 1 1700.4800000000 759.6888888888 90 100 759.6888888888 False False 189 209 250 512 324 173 1390 230 7641 457 523 220 139 180 608 180 552 451 96 457 112 555 392 353 158 6644 178 296 1053 173 4732 199 437 562 326 152 92 304 432 329 494 106 403 489 616 435 421 177 209 484 476 162 244 91 274 606 268 279 257 259 340 573 70 322 286 2176 178 200 130 414 385 231 100 710 551 399 5670 202 2107 8850 350 1467 128 378 146 873 230 267 143 1486 8546 1704.3300000000 129 8546 58 58 1703.9300000000 1704.8200000000 0.8900000000 250 9733 1.0000000000 1 1 1704.3300000000 172.9827586206 58 100 172.9827586206 False False 104 446 192 195 393 173 700 220 210 82 88 85 208 116 96 186 86 200 153 172 164 129 127 136 229 146 152 252 66 188 268 173 165 97 158 184 125 87 174 235 221 108 71 62 145 189 122 63 114 69 205 155 165 182 101 92 139 470 8547 1706.4900000000 129 8547 7 7 1706.3400000000 1706.8400000000 0.5000000000 250 9734 1.0000000000 1 1 1706.4900000000 330.0000000000 7 60 330.0000000000 False False 71 401 709 135 161 75 758 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 8548 1709.8600000000 129 8548 94 94 1709.6300000000 1710.3300000000 0.7000000000 251 1469 0.9791666666 3 48 1709.8600000000 4713.1012669247 94 100 11931.5957446809 False True 9780 14503 12332 12329 11095 16560 18286 18608 20839 3860 15686 20029 16868 10598 10141 5294 7782 15672 24606 20949 14496 7305 16678 16025 18785 2499 2750 22422 11484 10368 6050 1825 9936 16035 8921 11209 15883 9274 9781 11370 24739 9731 13954 4364 12375 23138 15329 1205 6042 14136 11544 1435 14591 22951 18512 14121 13560 11509 6985 815 12770 14505 16443 7011 7839 4642 9470 1110 13482 15840 24922 5645 974 15106 11615 8799 8908 6447 3553 12633 2775 18923 15529 3758 16042 10281 12551 16905 11349 10854 4555 25091 12900 8394 8549 1713.6200000000 129 8549 6 6 1713.4500000000 1714.0300000000 0.5800000000 252 1495 0.8181818181 2 33 1713.5800000000 2001.9792008660 6 100 2467.0000000000 False False 3480 2566 1910 2681 4107 58 8550 1717.1400000000 129 8550 23 21 1716.1700000000 1718.1900000000 2.0200000000 254 9732 1.0000000000 1 1 1717.1400000000 92.5238095238 21 67 92.5238095238 False False 69 156 190 77 76 126 74 121 99 104 65 80 55 81 110 91 107 73 64 66 59 8551 1722.8000000000 129 8551 90 86 1722.1900000000 1723.4400000000 1.2500000000 256 1397 0.4000000000 9 75 1722.5800000000 8192.1178823690 86 100 1231.3139534883 False False 335 279 61 165 216 182 596 364 173 26329 83 198 687 144 425 515 279 175 861 236 189 302 276 908 12737 490 145 317 149 10075 113 622 246 375 425 202 359 242 888 331 489 85 1516 258 93 84 196 342 244 566 942 1321 254 313 321 198 146 358 313 125 104 415 333 541 239 230 202 317 188 105 78 216 129 8057 128 463 20786 148 352 151 571 112 127 1035 537 471 8552 1726.7600000000 129 8552 81 80 1726.3000000000 1727.6700000000 1.3700000000 257 6398 1.0000000000 1 2 1726.8900000000 893.6045485439 80 100 305.1500000000 False False 86 163 162 511 108 102 68 368 218 1123 579 593 414 156 87 77 553 544 250 282 174 449 471 434 836 617 219 97 84 632 191 369 60 168 320 87 161 678 65 422 70 187 729 541 100 301 110 401 573 509 239 131 193 363 320 540 71 60 188 153 255 96 138 80 161 83 181 898 273 101 1263 236 96 201 415 150 274 89 536 129 8553 1731.1200000000 129 8553 5 5 1730.8600000000 1731.3200000000 0.4600000000 258 9747 1.0000000000 1 1 1731.1200000000 68.2000000000 5 50 68.2000000000 False False 52 79 88 55 67 8554 1734.0600000000 129 8554 10 10 1733.3300000000 1735.2700000000 1.9400000000 259 1805 0.7317073170 18 41 1733.3600000000 591.0071388581 10 100 624.2000000000 False False 80 1583 873 1083 52 63 61 823 1562 62 8555 1738.3500000000 129 8555 83 83 1738.0400000000 1738.7500000000 0.7100000000 260 9746 1.0000000000 1 1 1738.3500000000 447.5301204819 83 100 447.5301204819 False False 341 285 343 534 337 354 411 844 581 540 797 690 252 141 118 215 656 927 809 598 263 907 640 537 701 425 267 191 422 571 336 296 540 319 376 235 925 159 581 173 375 844 461 202 658 243 481 713 837 742 241 496 194 475 542 723 134 181 190 188 324 317 874 120 374 299 401 421 155 115 538 716 382 737 242 296 779 476 268 159 1111 271 213 8556 1743.1200000000 129 8556 5 5 1742.8600000000 1743.1700000000 0.3100000000 262 1717 0.8333333333 13 24 1743.0400000000 192.4139490890 5 100 378.8000000000 False False 714 351 269 136 424 8557 1747.8400000000 129 8557 89 89 1747.5200000000 1749.2300000000 1.7100000000 265 1734 0.2592592592 1 27 1747.8300000000 3654.2185253962 89 100 1000.9887640449 False False 906 790 234 338 641 657 1375 1191 608 2822 498 809 1570 629 1188 1322 716 696 1971 946 730 331 1093 1041 2001 2369 1292 530 720 429 1545 374 1628 678 926 1222 643 1136 803 1907 1028 1188 325 2973 965 662 491 782 1006 55 492 1532 1857 2701 906 1034 802 426 582 892 700 411 271 1249 828 1357 1028 675 658 1006 575 423 402 676 583 1981 573 1009 3227 596 852 583 1369 567 604 119 2463 1124 1175 8558 1755.1800000000 129 8558 94 94 1754.7800000000 1757.0700000000 2.2900000000 269 9736 0.5000000000 1 4 1755.2300000000 749.0053590272 94 100 1935.0851063829 False False 5086 1839 892 747 1621 3621 3825 1697 1653 262 1041 890 1676 2468 2513 5952 1762 733 1966 2578 1085 1154 1602 1268 1946 327 488 1389 947 2357 2199 309 864 1707 1048 2785 1055 3316 3198 1722 1637 4516 1259 1253 4460 1545 977 734 2147 1768 2315 1485 906 1549 2205 6529 2572 1401 2594 362 777 873 933 2988 1967 1997 5090 433 2704 2639 1823 3898 888 1773 2223 2977 1002 1626 2580 1629 459 1105 3655 374 1657 2214 1123 1878 1512 1909 765 2393 2622 3610 8559 1766.3100000000 129 8559 96 77 1764.6500000000 1767.5600000000 2.9100000000 272 9744 2.0000000000 1 1 1766.3100000000 213.0909090909 77 100 213.0909090909 False False 138 100 98 134 161 294 125 211 175 455 70 114 200 145 255 127 88 384 252 59 212 65 184 689 304 209 204 135 450 100 100 176 217 215 59 192 184 133 116 331 1114 532 177 192 85 357 126 449 123 107 274 68 188 138 63 225 338 129 156 146 236 126 74 79 189 115 232 292 414 166 219 299 106 284 222 90 418 8560 1771.2400000000 129 8560 60 48 1770.7000000000 1773.9200000000 3.2200000000 273 9728 1.0000000000 1 1 1771.2400000000 130.3125000000 48 100 130.3125000000 False False 140 96 94 185 87 120 65 192 162 131 151 74 122 127 155 101 93 73 142 98 162 237 78 62 216 218 67 168 63 141 96 195 108 131 121 136 57 73 122 72 67 237 199 170 62 223 113 253 8561 1777.1700000000 129 8561 86 84 1776.3300000000 1777.4800000000 1.1500000000 276 1614 0.5483870967 20 31 1775.0500000000 3667.5056951022 84 100 754.2500000000 False False 260 255 65 109 185 142 534 306 170 11166 165 498 140 340 384 157 139 553 245 185 243 228 522 6340 369 149 292 84 5589 445 201 200 304 145 249 203 579 293 348 66 879 178 82 79 191 282 181 417 608 774 263 175 291 131 156 264 259 132 81 304 353 410 247 131 180 290 127 105 82 176 116 7763 154 453 11394 141 362 123 445 161 63 750 396 361 8562 1785.4300000000 129 8562 95 84 1783.9200000000 1786.1200000000 2.2000000000 278 1669 9.0000000000 1 1 1785.4300000000 291.0357142857 84 100 291.0357142857 False False 160 209 72 445 121 274 283 108 166 1151 236 252 244 128 269 108 143 2286 255 192 65 601 146 487 129 112 182 194 187 121 240 222 169 195 242 267 85 263 175 184 63 408 1891 897 162 75 132 228 112 344 1021 230 85 269 196 173 105 204 172 102 218 302 196 286 181 201 201 137 219 237 164 158 86 354 117 307 237 266 132 895 79 720 161 356 8563 1790.2000000000 129 8563 114 88 1789.5500000000 1793.9500000000 4.4000000000 280 2178 2.0000000000 1 23 1791.2200000000 13070.7632506135 88 100 13553.0454545455 False False 193 340 418 439 422 585 240 518 713 312194 2422 453 247 352 344 168 201 395 1942 363 385 317 819 437 400 188710 982 282 113 153 176595 250 462 125 304 438 130 399 282 686 252 424 182 355 2998 1581 200 427 366 291 1066 289 518 223 327 157 321 348 348 141 308 110 260 196 433 456 134 651 300 219 206 142 72 355 173360 319 175 303889 424 130 289 324 225 2437 194 411 429 188 8564 1800.2200000000 129 8564 9 9 1799.6100000000 1801.0800000000 1.4700000000 283 2160 2.1666666666 1 6 1800.1600000000 1524.6653258253 9 67 1359.0000000000 False False 2493 1174 379 54 67 4238 1859 478 1489 8565 1804.6400000000 129 8565 88 88 1803.1200000000 1806.0800000000 2.9600000000 284 2051 0.8278688524 6 122 1804.6200000000 13628.5624299944 88 100 44231.8522727273 False False 80732 86073 33373 102896 16405 65960 8578 28935 54318 11972 15191 67295 8163 45895 12282 52349 106672 82601 13381 104522 90329 43042 38897 16730 29596 9476 11869 71445 11973 35451 8810 70463 37849 40809 101096 38611 61199 24469 70548 30876 89927 16870 25755 35927 22249 10775 41321 28216 14112 74707 25329 10129 12948 96136 23336 42386 85692 92590 75426 40839 19654 34033 83178 7612 16362 116148 13750 65008 86231 61574 49120 35907 24782 75111 6781 88709 14143 16752 96555 4659 84791 11020 68707 12285 26458 8045 12346 46881 8566 1807.9800000000 129 8566 5 5 1807.7700000000 1808.5500000000 0.7800000000 286 9727 1.0000000000 1 1 1807.9800000000 154.8000000000 5 100 154.8000000000 False False 119 245 102 242 66 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8567 1813.6400000000 129 8567 90 88 1812.2000000000 1814.4700000000 2.2700000000 287 1851 0.5865384615 4 104 1813.6900000000 20450.5987304881 88 100 153064.7954545450 False False 114191 82764 78242 263605 289064 140598 276170 170013 159947 447 181608 250888 197515 130079 257923 13301 198318 257095 177176 197854 249517 97597 190631 166800 177246 539 171804 177216 253748 57202 327 104087 195051 8217 262366 258266 70690 201531 80560 167909 98804 196825 56573 193683 169992 170792 114198 199766 263378 290418 164854 167296 166037 106276 239561 8615 293422 246231 241417 10825 36674 48209 101506 307088 263334 195633 275182 95722 81385 123655 79078 88884 5007 98958 397 121824 297222 492 129707 255092 202796 185345 121635 195276 65241 160919 197541 8835 8568 1815.3700000000 129 8568 5 5 1815.2700000000 1816.1400000000 0.8700000000 287 2025 11.0000000000 1 1 1815.3700000000 255852.4000000000 5 50 255852.4000000000 False False 215000 272374 269527 274468 247893 8569 1818.6800000000 129 8569 46 34 1817.2800000000 1822.8000000000 5.5200000000 287 2024 2.0000000000 1 1 1818.6800000000 40815.2352941176 34 100 40815.2352941176 False False 81 67 96990 87 753 96 59 154187 110 134 74184 713 144771 264 117 101 148757 113979 107677 122349 136135 139921 166 59 80 63 94 568 68 485 84 66 72 144381 8570 1828.7000000000 129 8570 147 64 1824.2100000000 1834.0400000000 9.8300000000 291 9731 1.0000000000 1 1 1828.7000000000 114.1250000000 64 100 114.1250000000 False False 118 56 246 152 82 69 211 211 52 112 61 169 69 84 216 95 56 76 95 90 108 262 198 86 93 100 79 118 62 110 119 97 59 107 145 152 121 199 94 166 241 89 65 54 85 149 65 104 94 63 112 87 72 120 75 64 100 94 75 78 300 149 98 76 8571 1835.7000000000 129 8571 28 25 1834.8500000000 1836.4600000000 1.6100000000 294 1829 0.7282608695 90 92 1835.6200000000 219.9968848483 25 100 194.3600000000 False False 56 194 1231 107 66 487 85 122 418 100 55 82 81 105 61 79 72 149 61 127 89 794 94 79 65 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 8572 1840.1000000000 129 8572 88 88 1839.5700000000 1840.9700000000 1.4000000000 296 2615 1.5555555555 3 9 1840.1200000000 832.3818426965 88 100 3749.6250000000 False False 2004 2897 3552 4361 2721 3712 6681 5824 4194 2576 2023 6532 5416 3010 1415 1972 3512 4393 5357 4487 4436 1898 3930 3528 6569 1444 6745 4211 3655 1986 888 1856 5715 2398 6116 9993 1775 2383 3002 15471 2051 7086 1030 3579 4278 2364 825 5327 3249 2527 9194 6342 3959 3672 2016 2720 4192 5377 10875 2451 972 1263 2263 3976 4109 5904 1253 3145 1654 3186 1159 635 1229 1835 557 3402 3666 1662 4201 2091 5608 8140 2471 767 927 10825 3313 2002 8573 1845.4500000000 129 8573 93 89 1844.3400000000 1846.7800000000 2.4400000000 298 9730 1.0000000000 1 1 1845.4500000000 171.8089887640 89 100 171.8089887640 False False 151 198 163 122 227 221 180 306 211 283 132 271 150 198 139 128 154 235 201 220 184 140 197 213 211 69 68 317 177 104 222 146 175 115 139 152 149 157 265 172 175 153 198 164 90 69 185 259 176 214 348 242 79 153 132 123 160 154 308 137 167 189 150 58 160 200 209 62 236 197 114 149 214 102 178 96 140 169 93 214 142 153 187 141 88 108 242 203 149 8574 1850.9800000000 129 8574 88 88 1850.4300000000 1851.8600000000 1.4300000000 301 2495 0.4640000000 9 125 1851.0500000000 77661.2497982523 88 100 12415.5113636364 False False 17184 3702 1870 1501 2095 6060 1586 6584 2663 17823 2543 652 19964 3113 2817 1838 599 565 55613 32009 829 2524 7817 4389 26881 14525 18272 691 708 3652 8548 1401 89891 1510 835 79801 12632 4423 2078 92521 1922 60975 1163 72171 5653 2682 2083 6605 1457 517 15999 63304 33945 2785 3586 2576 687 1013 2747 2080 1788 1063 2806 1619 2434 48737 1464 4106 2061 3086 2428 1484 879 4177 12450 20639 1489 20799 4249 562 594 42313 14878 1407 1403 50797 2761 1433 8575 1856.5000000000 129 8575 82 80 1855.8500000000 1856.9400000000 1.0900000000 303 9729 1.0000000000 1 1 1856.5000000000 441.4000000000 80 100 441.4000000000 False False 116 309 176 757 206 166 112 595 369 1159 1347 444 345 259 321 1038 881 431 721 271 711 935 464 1065 505 105 83 364 249 90 435 256 147 323 258 555 256 278 198 188 1600 1230 253 480 268 59 849 1229 738 535 296 365 788 659 927 106 130 220 108 392 395 171 203 259 277 220 194 224 327 148 502 98 549 604 251 691 156 919 346 58 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 8576 1860.3600000000 129 8576 88 88 1860.0400000000 1861.1000000000 1.0600000000 304 2385 0.4844720496 6 161 1860.5200000000 44016.2356398366 88 100 9428.1590909090 False False 13577 2307 977 938 1406 4149 1084 4167 1198 13448 1647 315 14889 1944 2063 1484 159 238 46751 23148 276 1542 6308 2924 21663 10510 13219 215 479 2747 6636 529 71537 970 202 60843 10025 3558 1218 69648 1080 48324 663 60715 4255 2034 1359 4162 869 202 10934 47032 31914 1811 2851 1902 338 381 1512 1510 1116 545 1843 1105 1591 37681 1074 2485 1057 1713 1399 851 678 2537 8496 14873 1012 15084 2223 330 261 32438 11135 1033 887 38560 1836 1049 8577 1866.4100000000 129 8577 93 88 1865.3400000000 1867.9700000000 2.6300000000 305 2380 87.0000000000 1 1 1866.4100000000 4788.6590909090 88 100 4788.6590909090 False False 361 531 792 599 309 676 1267 751 885 86224 393 702 946 554 251 266 577 359 713 977 776 398 512 512 1047 74140 1070 637 522 256 43737 408 798 451 1111 1726 311 451 704 2095 645 1107 202 384 923 454 196 642 489 429 1539 970 418 681 271 391 708 1040 1719 360 172 198 404 805 566 1277 477 622 385 595 217 152 231 337 61326 801 340 102593 833 365 934 1033 553 301 177 1523 494 328 8578 1871.2800000000 129 8578 86 83 1870.5900000000 1872.9100000000 2.3200000000 307 2298 13.0000000000 1 3 1871.8100000000 12919.4047679152 83 100 3240.4457831325 False False 671 419 259 107 211 472 307 583 441 56537 185 780 331 263 127 254 402 824 1059 270 229 331 496 624 40261 934 373 180 130 28307 174 1163 182 543 844 423 221 313 1319 287 884 99 1056 175 661 230 99 961 1858 767 291 355 155 149 162 377 122 145 494 334 276 1326 74 349 435 318 148 102 99 446 44356 753 300 63597 506 157 320 1286 556 95 1707 289 252 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 8579 1876.7800000000 129 8579 88 88 1874.8100000000 1877.6000000000 2.7900000000 308 3174 0.7454545454 4 55 1876.8000000000 132826.3809715760 88 100 21215.3409090909 False False 18408 5766 4310 2829 4585 10249 8364 13081 6215 70126 3914 1951 30186 3432 4305 3403 732 1762 71974 46844 1466 3217 8237 10720 36705 46498 28628 1286 4234 4500 31989 4202 145084 5794 1603 129336 16200 5100 2787 148571 2241 105873 1184 88228 7969 4196 2173 14341 3222 1358 22699 87633 34008 2971 6801 6119 1612 1586 6138 5498 3319 1058 2663 9471 5085 89595 1566 7388 3379 3577 4340 1698 1873 11449 46711 35101 7784 76695 6378 4143 1109 69784 23044 3952 1930 76863 5836 6716 8580 1881.7700000000 129 8580 73 73 1881.4900000000 1882.1800000000 0.6900000000 311 3064 0.4814814814 4 81 1881.8200000000 28432.6245622436 73 100 5786.1506849315 False False 16753 872 819 629 434 1509 287 4731 2365 4182 1407 15377 1767 908 944 1017 33844 26041 1108 1335 5852 4053 10508 5182 681 746 1398 1887 2092 1503 13269 3901 1050 5708 792 1209 802 1572 6476 4344 1461 3185 708 444 5749 30422 33200 1453 2593 1059 1344 968 984 951 999 2525 31141 871 1205 1051 2649 1040 1203 2455 20749 3165 1420 23694 14172 3585 866 33892 1832 8581 1884.4500000000 129 8581 18 18 1883.8800000000 1884.8500000000 0.9700000000 311 3162 15.0000000000 1 1 1884.4500000000 1546.6666666666 18 100 1546.6666666666 False False 219 5523 819 4021 168 2410 589 70 219 290 2549 381 319 54 218 4092 5483 416 8582 1888.9200000000 129 8582 60 43 1886.6600000000 1889.6500000000 2.9900000000 311 9839 1.0000000000 1 1 1888.9200000000 149.0232558139 43 100 149.0232558139 False False 74 94 194 174 78 140 394 547 69 199 175 66 172 173 159 85 87 146 151 125 161 100 153 88 56 459 152 178 90 65 303 155 112 64 88 67 86 88 65 66 216 228 66 8583 1893.6300000000 129 8583 85 84 1893.2200000000 1894.1000000000 0.8800000000 313 3337 2.0000000000 1 2 1893.5900000000 511.5123489193 84 100 768.0952380952 False False 4278 240 107 59 157 1185 222 268 171 1288 86 490 334 394 1863 144 1677 1497 116 197 410 358 1020 1654 349 99 770 341 119 2114 130 316 856 2031 1012 208 1331 610 1151 137 8341 322 214 433 404 162 294 1931 7078 373 524 786 62 92 87 905 317 269 715 139 190 1517 559 237 237 543 150 212 526 420 670 283 136 686 237 113 95 1073 713 266 114 1187 321 798 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 8584 1897.2900000000 129 8584 89 88 1896.8500000000 1897.9400000000 1.0900000000 314 3345 0.5263157894 2 38 1897.2500000000 15669.5958772024 88 100 2699.5454545454 False False 2264 751 621 340 583 1154 1077 1578 814 8676 509 183 4202 422 469 390 86 160 10233 6698 199 408 919 1325 4766 5750 3943 144 638 584 4111 566 17910 969 130 15750 2069 513 356 18352 214 13632 151 10131 890 491 276 1887 358 154 3058 11265 3959 340 767 757 191 195 825 757 460 90 251 1433 584 12151 199 1053 436 463 608 263 213 1583 5942 5224 1104 9188 861 637 139 8798 3246 305 245 9692 624 858 8585 1900.0000000000 129 8585 5 5 1899.5300000000 1900.8400000000 1.3100000000 314 9835 1.0000000000 1 1 1900.0000000000 65.8000000000 5 50 65.8000000000 False False 65 61 69 65 69 8586 1907.1900000000 129 8586 155 83 1903.2600000000 1909.7000000000 6.4400000000 315 9836 1.0000000000 1 1 1907.1900000000 232.9879518072 83 100 232.9879518072 False False 359 111 85 147 110 314 203 191 139 1245 246 189 142 117 70 142 195 151 312 215 147 66 124 152 78 1549 230 92 73 115 591 112 187 218 107 171 262 93 158 282 486 237 212 82 224 87 149 214 274 766 140 188 101 66 118 148 87 73 104 166 97 103 161 315 139 62 125 69 57 168 1530 139 78 1308 159 74 206 241 157 388 136 104 110 8587 1914.9500000000 129 8587 102 79 1914.1200000000 1917.7200000000 3.6000000000 316 2678 0.5294117647 9 17 1918.0500000000 3222.6521881248 79 100 549.2405063291 False False 54 92 132 434 190 241 175 502 223 6315 166 1178 166 117 98 173 592 349 231 267 71 429 492 345 4188 217 167 69 110 2944 196 298 175 264 62 131 96 541 103 243 192 316 205 90 397 181 898 227 216 232 112 259 606 251 1206 101 164 80 153 624 249 164 122 153 138 58 210 4121 214 99 6997 400 85 200 161 85 99 255 234 8588 1920.8600000000 129 8588 72 67 1919.7700000000 1921.7000000000 1.9300000000 316 2774 3.0000000000 1 1 1920.8600000000 395.7014925373 67 100 395.7014925373 False False 1273 114 418 207 166 111 263 142 304 137 217 371 897 429 82 297 155 626 464 331 83 90 312 100 939 57 530 633 358 65 907 140 560 60 3568 319 157 166 147 319 920 3813 126 256 192 170 98 302 177 475 199 145 104 111 69 114 309 75 481 52 96 526 230 113 685 64 96 8589 1928.1000000000 129 8589 78 72 1927.2800000000 1929.0500000000 1.7700000000 322 9837 1.0000000000 1 1 1928.1000000000 345.5000000000 72 100 345.5000000000 False False 1368 73 125 87 312 87 587 210 253 157 201 259 696 451 73 202 74 419 663 165 291 251 740 122 87 366 757 387 554 184 437 86 3167 288 138 201 119 103 199 143 757 3425 105 142 141 107 96 97 116 119 234 231 383 308 94 57 198 71 148 71 112 294 95 722 72 359 221 276 54 468 160 61 8590 1933.0200000000 129 8590 80 76 1932.0500000000 1935.4800000000 3.4300000000 323 9838 1.0000000000 1 1 1933.0200000000 254.0657894736 76 100 254.0657894736 False False 298 174 196 85 205 706 219 252 306 416 70 254 143 300 274 238 104 318 327 252 170 171 313 401 285 167 97 229 254 251 74 495 348 195 236 209 501 226 256 362 128 112 239 334 328 426 442 268 405 171 84 209 208 210 111 328 150 197 331 298 287 105 161 86 59 431 173 96 632 126 367 396 194 458 234 148 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 8591 1940.1600000000 129 8591 88 88 1939.6900000000 1940.7600000000 1.0700000000 326 2818 0.8405797101 6 69 1940.1600000000 7690.0817850715 88 100 32776.0113636364 False False 10661 9126 9312 61767 25217 22637 32673 48557 15148 7145 68079 62694 28283 17742 31418 4818 13570 71562 71753 19988 20307 15803 56179 43672 78990 7435 89583 12535 14278 10124 2229 10667 97689 2539 20357 79679 7718 47963 8419 140931 9531 68195 8361 85918 108168 68200 18891 60343 32296 44579 94540 56048 62032 11567 41260 2908 41976 18900 75044 4167 4894 6292 9416 17440 38935 17885 35132 11213 8964 26216 9330 11798 1322 22636 2380 12735 29739 7884 23574 12424 18209 45228 12737 57910 10726 71342 43604 2153 8592 1944.2900000000 129 8592 5 5 1944.1900000000 1944.9200000000 0.7300000000 327 9832 1.0000000000 1 1 1944.2900000000 217.2000000000 5 100 217.2000000000 False False 397 109 127 125 328 8593 1946.6000000000 129 8593 82 80 1946.0100000000 1947.8600000000 1.8500000000 327 9833 1.0000000000 1 1 1946.6000000000 502.2875000000 80 100 502.2875000000 False False 101 267 266 1847 469 117 91 192 419 939 4607 354 531 422 204 2505 492 268 634 639 363 265 197 596 478 87 132 284 248 73 188 166 119 55 170 327 224 187 336 89 1144 819 383 197 608 3667 677 344 191 235 124 1843 691 2128 141 116 74 235 1197 294 200 63 262 174 134 257 363 226 217 174 77 249 102 374 388 177 368 280 564 478 8594 1950.5000000000 129 8594 83 73 1949.7000000000 1954.1800000000 4.4800000000 328 2994 2.0000000000 1 1 1950.5000000000 274.4794520547 73 100 274.4794520547 False False 273 147 104 779 505 105 227 137 707 279 1842 122 100 290 194 860 385 202 103 156 240 296 405 163 137 99 110 83 228 382 323 89 416 126 379 210 195 387 272 62 251 65 1642 116 250 645 215 188 103 803 92 193 90 253 223 160 126 113 152 79 66 97 510 128 158 133 292 148 98 90 198 102 139 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 13d31296-ea78-4bca-a547-af2ae03e32ac Glucopyranose, D- (5TMS) A198006 101 C21H52O6Si5 True False False 1 8595 1959.9000000000 129 8595 88 88 1959.2000000000 1960.3900000000 1.1900000000 332 5927 0.8333333333 1 6 1959.8500000000 3098.1355779038 88 100 1922.9204545454 False False 1438 879 1402 3446 1510 3927 945 1300 1987 1174 6243 1392 1206 1732 2227 903 2810 1493 6877 965 2273 1060 2937 1738 2143 987 1133 1489 597 2505 397 1917 1156 285 3316 766 1318 3515 855 1432 2077 695 1054 1840 9720 5941 2268 1420 1691 2520 1296 1132 5539 2098 1291 836 1980 1957 1267 698 1954 1845 1386 1787 1471 1249 2875 2341 928 2697 1902 2165 377 1825 340 548 744 1421 1925 975 2248 929 545 6595 846 1250 2073 981 8596 1964.6000000000 129 8596 80 75 1963.9900000000 1966.1600000000 2.1700000000 334 9834 1.0000000000 1 1 1964.6000000000 192.5600000000 75 100 192.5600000000 False False 118 144 195 403 296 251 83 210 275 82 75 470 185 127 357 195 413 214 87 165 134 296 250 303 202 204 61 188 177 327 133 288 79 328 77 144 77 197 157 107 123 193 221 293 206 184 172 175 271 367 192 377 114 87 202 250 87 163 275 99 246 117 104 169 92 60 105 105 209 84 270 130 74 297 255 8597 1972.9000000000 129 8597 20 20 1972.3100000000 1974.1100000000 1.8000000000 335 7838 2.0000000000 1 1 1972.9000000000 176.9000000000 20 100 176.9000000000 False False 72 470 91 106 137 105 303 80 131 86 138 100 457 182 404 62 100 233 132 149 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 8598 1978.6300000000 129 8598 84 84 1978.1500000000 1979.0700000000 0.9200000000 336 3716 0.7500000000 6 24 1978.6200000000 584.4171317318 84 100 1160.7500000000 False False 714 1359 801 1714 689 977 939 1511 1329 1129 2369 1025 731 730 378 1264 1964 1680 1424 2388 466 1640 1422 2597 74 1545 1598 397 425 830 2620 433 1573 2257 579 774 1055 4199 1026 2128 375 1916 1765 1011 510 1220 653 1435 1558 1477 1228 1346 914 486 1415 2362 2073 400 475 440 942 725 1004 1600 362 966 1156 778 799 437 156 1181 1029 700 1555 399 1847 1263 833 548 341 1812 827 431 8599 1984.1200000000 129 8599 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 5 156 1984.1200000000 16002.8282195577 5 100 22758.6000000000 False False 30101 21394 13865 14452 33981 8600 1987.4200000000 129 8600 85 80 1986.7400000000 1988.1400000000 1.4000000000 338 3749 0.6666666666 5 21 1987.4500000000 877.9166705870 80 100 1048.2125000000 False False 272 214 225 1397 1000 340 1494 2164 298 1934 1460 1553 344 1155 97 384 1401 3470 356 506 278 1900 2002 1858 2420 341 679 185 197 1728 493 1460 232 1991 162 2613 236 1477 167 1721 3138 2120 370 1765 1175 1243 2553 2599 3881 208 1444 67 1079 457 1523 84 157 174 240 1032 1421 365 1923 256 125 276 205 270 271 229 899 308 688 455 1749 267 1996 187 2706 1748 8601 1993.6500000000 129 8601 6 6 1993.0700000000 1993.8600000000 0.7900000000 340 9827 1.0000000000 1 1 1993.6500000000 977.8333333333 6 60 977.8333333333 False False 1985 927 140 410 2242 163 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 8602 1997.3800000000 129 8602 88 88 1996.9200000000 1998.7100000000 1.7900000000 341 3840 0.9240506329 15 79 1997.3400000000 1090.4473201116 88 100 2474.5000000000 False False 698 1495 2721 5413 3066 2843 1392 3677 4145 2532 2945 10151 3009 1391 2268 225 2226 7512 2784 1901 4439 1676 3363 3751 3020 1483 3803 3299 964 1203 1237 2815 2778 505 2177 2311 524 1262 1474 5791 955 2109 744 1466 4452 2186 1032 3510 2723 4925 4805 2419 2048 1292 2063 337 4240 4921 7357 276 998 680 875 2890 3168 2389 708 3316 1399 1490 1791 1040 142 2572 2335 2058 1505 2626 4456 1277 2619 2412 990 926 1209 4566 2830 360 8603 2004.9600000000 129 8603 112 87 2002.9000000000 2010.4000000000 7.5000000000 344 3923 2.0000000000 1 1 2004.9600000000 350.3448275862 87 100 350.3448275862 False False 256 116 151 1060 233 318 153 399 247 108 290 1835 292 211 305 290 564 1181 418 272 534 145 369 345 302 57 366 431 84 119 99 155 330 237 721 270 185 416 73 457 175 292 88 368 432 321 178 354 258 1561 400 378 505 134 283 389 1035 614 684 378 149 93 191 361 265 281 344 207 125 288 129 142 124 178 1049 180 171 245 186 489 275 112 250 101 419 305 600 8604 2012.3300000000 129 8604 64 44 2011.2700000000 2014.1800000000 2.9100000000 347 9828 1.0000000000 1 2 2011.9900000000 114.6070748596 44 83 101.6363636363 False False 143 61 102 65 166 114 77 60 82 119 82 79 146 73 283 98 146 163 117 112 196 124 68 75 90 76 115 82 125 62 73 185 56 71 90 76 77 79 73 75 62 85 80 89 8605 2016.7000000000 129 8605 5 5 2016.2300000000 2017.1600000000 0.9300000000 347 8186 0.4000000000 2 10 2013.9800000000 789.3022508723 5 100 848.8000000000 False False 1000 915 477 662 1190 8606 2022.3200000000 129 8606 49 40 2021.3700000000 2025.4200000000 4.0500000000 350 9830 2.0000000000 1 1 2022.3200000000 108.2250000000 40 100 108.2250000000 False False 59 56 119 73 445 61 69 95 61 76 62 96 109 94 132 83 74 95 91 71 65 103 69 69 79 100 68 69 57 76 112 140 62 502 333 59 76 76 69 124 8607 2028.1900000000 129 8607 66 46 2026.9900000000 2030.3800000000 3.3900000000 352 9831 1.0000000000 1 1 2028.1900000000 90.2173913043 46 100 90.2173913043 False False 62 90 92 85 136 68 122 104 187 63 70 81 97 66 75 122 81 55 103 86 77 60 75 126 96 96 98 83 58 90 158 80 67 61 67 84 84 101 96 51 94 74 122 83 75 149 8608 2033.7900000000 129 8608 5 5 2033.6300000000 2034.0600000000 0.4300000000 354 3414 1.1428571428 1 7 2033.9100000000 1781.5478499044 5 100 2814.8000000000 False False 3194 1143 1353 4950 3434 8609 2043.1800000000 129 8609 5 5 2042.9600000000 2043.3500000000 0.3900000000 358 9848 1.0000000000 1 1 2043.1800000000 219.4000000000 5 50 219.4000000000 False False 129 107 455 96 310 8610 2046.0400000000 129 8610 94 94 2045.1900000000 2047.2800000000 2.0900000000 359 3419 0.8500000000 2 20 2046.0000000000 1264.7903573661 94 100 3689.5744680851 False False 4842 3861 1883 2768 2449 6957 3146 4900 5158 10489 3390 5728 2010 5418 4012 3715 4993 3413 5444 6400 2782 3756 5496 2795 4288 3386 5436 3023 2954 1519 5391 2886 1740 3610 1428 4630 3237 3050 3824 1871 6483 6545 2097 4150 4046 6348 2038 2371 3732 3619 1993 1077 2150 5470 2772 6518 4256 2014 3526 1244 3569 2751 3431 3068 2956 4104 3680 1146 748 4183 5540 4347 2231 3574 2203 2129 4377 4248 1369 3348 5696 2532 2641 8601 6397 2577 4179 3339 1980 3288 1630 6188 2305 1938 8611 2051.8700000000 129 8611 25 22 2051.1500000000 2053.7800000000 2.6300000000 362 9847 1.0000000000 1 2 2051.8000000000 423.9759849214 22 83 277.9545454545 False False 353 128 522 470 316 368 226 208 57 89 58 82 955 627 312 203 233 186 75 103 145 399 8612 2062.7600000000 129 8612 6 5 2061.6800000000 2062.8700000000 1.1900000000 367 9850 1.0000000000 1 2 2062.8000000000 225.2854766388 5 100 243.8000000000 False False 242 185 87 210 495 8613 2067.3400000000 129 8613 62 51 2064.2200000000 2070.3800000000 6.1600000000 368 7998 2.0000000000 1 1 2067.3400000000 179.9803921568 51 100 179.9803921568 False False 120 630 148 264 890 210 73 127 161 95 153 268 67 101 99 76 58 63 75 69 150 63 122 66 89 354 92 636 166 376 233 77 63 477 120 217 73 126 244 58 72 81 156 144 65 186 285 93 66 372 110 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8614 2079.1000000000 129 8614 88 88 2078.5100000000 2080.4800000000 1.9700000000 374 3443 0.7272727272 2 99 2079.0900000000 20415.3615549633 88 100 101162.7840909090 False False 54357 44717 149306 66186 233302 318417 72658 111947 309022 241138 79547 97861 55852 48817 284396 22985 60154 99180 119361 78802 72526 33014 104218 76751 101957 222202 117611 44039 25153 113329 228519 71614 126925 9281 65733 121299 37230 86729 33044 190322 46774 84230 21408 111922 147540 66384 39406 83378 308010 50952 126676 95388 120087 52868 68040 13948 52504 64249 82202 17397 140541 41894 45395 29011 318973 84763 296554 236843 37554 66462 57020 29323 6957 68340 78919 55755 96207 292096 105911 23477 52810 86592 36529 61275 18823 129193 310021 12223 8615 2084.9900000000 129 8615 7 6 2084.7000000000 2085.2700000000 0.5700000000 376 9849 1.0000000000 1 1 2084.9900000000 107.0000000000 6 33 107.0000000000 False False 75 65 132 64 137 169 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 8616 2091.7400000000 129 8616 88 88 2090.6300000000 2093.6400000000 3.0100000000 378 3603 1.1111111111 4 9 2091.7400000000 615.2196004125 88 100 1272.0795454545 False False 1099 1266 1088 842 1114 1679 1432 1834 1934 748 690 1204 2152 977 1054 347 809 1086 2681 2266 1064 707 950 1471 2692 261 3510 908 643 628 218 658 2895 535 1215 2732 956 651 1039 4591 860 2467 403 2114 1300 731 506 1599 1172 665 3333 2805 1758 1028 887 459 789 1159 1984 496 657 297 916 1340 1601 2484 339 1481 1146 734 583 409 181 1000 870 1848 1134 521 1296 622 872 2491 1255 366 396 4034 1397 532 8617 2095.5600000000 129 8617 11 10 2095.1300000000 2096.8700000000 1.7400000000 379 9845 1.0000000000 1 1 2095.5600000000 87.9000000000 10 50 87.9000000000 False False 89 58 81 88 111 64 75 62 172 79 8618 2098.3800000000 129 8618 5 5 2097.8700000000 2098.6000000000 0.7300000000 380 3665 2.0000000000 1 3 2098.3800000000 154.3988208630 5 100 276.0000000000 False False 255 262 179 208 476 8619 2107.2600000000 129 8619 57 47 2105.7300000000 2108.6500000000 2.9200000000 382 7259 0.5000000000 1 4 2107.3100000000 194.4018916947 47 100 106.9361702127 False False 69 63 73 84 113 77 68 97 128 74 95 138 117 71 58 107 149 214 58 143 68 126 79 209 83 128 111 111 51 67 118 241 159 119 77 79 149 105 84 79 72 98 62 168 61 203 123 8620 2114.3600000000 129 8620 82 66 2112.1600000000 2118.1600000000 6.0000000000 384 6357 3.0000000000 1 1 2114.3600000000 157.4545454545 66 100 157.4545454545 False False 71 130 99 72 92 282 101 99 147 139 86 150 98 81 84 179 100 97 121 403 276 84 79 704 122 67 686 54 80 892 54 498 446 55 158 50 130 140 222 155 113 71 89 65 79 55 164 127 57 74 153 211 213 114 108 92 77 105 68 78 55 121 84 172 138 126 8621 2120.8500000000 129 8621 63 51 2120.0500000000 2125.4900000000 5.4400000000 386 6343 3.0000000000 1 1 2120.8500000000 173.0588235294 51 100 173.0588235294 False False 65 133 94 99 66 150 66 89 85 156 139 95 64 149 78 61 68 95 397 150 292 135 95 790 107 61 809 935 587 413 101 98 191 116 193 69 58 188 73 84 179 95 91 87 143 83 135 71 92 96 60 8622 2127.2800000000 129 8622 5 5 2126.8800000000 2127.6400000000 0.7600000000 390 9846 1.0000000000 1 1 2127.2800000000 111.4000000000 5 100 111.4000000000 False False 124 108 101 68 156 8623 2136.2800000000 129 8623 77 77 2134.7500000000 2136.7900000000 2.0400000000 394 4418 0.7804878048 2 41 2136.3300000000 9438.6038424562 77 100 2598.2987012987 False False 1378 3571 499 4737 423 845 2689 1416 397 2586 5999 2386 1317 710 4096 5370 4170 2120 4160 783 2121 2211 6769 261 3977 3200 464 228 922 6337 5009 5366 1061 1489 3390 9584 4400 5105 528 6168 4349 2667 933 2313 567 4104 3913 3669 4127 4245 1658 4089 4277 5112 462 534 3923 871 2108 674 915 3581 968 412 853 1278 311 1809 563 756 3537 3008 994 2274 453 4426 1094 8624 2142.2900000000 129 8624 77 77 2141.6400000000 2144.4600000000 2.8200000000 395 4300 0.9328859060 2 149 2142.3100000000 112519.0149664620 77 100 95249.4935064935 False False 22746 142560 25810 243253 19920 50082 57 111653 77343 151 40107 299885 37855 20397 39298 189457 266674 75399 33702 194672 11367 62640 73948 316735 69550 135627 58 22029 35876 300978 248802 247178 15362 36260 143282 343514 186339 254919 7335 278689 78224 43025 12461 105463 31714 182211 68210 65476 84085 193149 76619 183989 195133 252660 23375 16568 178566 48649 35184 34582 53593 154297 23476 5472 11925 50918 28979 59 9945 154545 49464 15345 35718 6579 81611 61349 84 8625 2150.6900000000 129 8625 34 32 2148.8100000000 2151.5600000000 2.7500000000 398 7262 1.0000000000 1 2 2150.8100000000 134.1748360676 32 100 170.0937500000 False False 183 62 264 89 387 223 92 166 137 122 148 107 62 169 71 122 131 83 55 128 394 470 71 88 209 63 216 52 87 343 168 481 8626 2159.1400000000 129 8626 97 80 2158.1100000000 2160.8300000000 2.7200000000 400 4271 0.1739130434 6 46 2159.0800000000 2774.2761768742 80 100 612.6750000000 False False 1189 331 713 98 184 152 404 161 97 587 948 1635 312 126 516 883 2999 1620 557 207 491 420 665 64 854 433 70 75 152 672 597 527 746 346 293 937 381 550 119 669 1006 620 211 393 92 628 848 2308 3282 742 326 65 603 559 895 63 83 157 399 98 171 1726 139 169 312 226 137 225 233 1540 154 121 278 522 2021 829 572 108 3228 145 8627 2164.4300000000 129 8627 82 47 2163.2600000000 2168.1200000000 4.8600000000 401 6876 2.0000000000 1 1 2164.4300000000 120.6382978723 47 100 120.6382978723 False False 64 62 76 107 116 57 73 105 132 75 89 128 290 68 100 122 123 159 305 121 95 132 77 188 66 128 185 108 144 66 299 226 205 61 66 87 110 77 108 67 56 100 86 63 84 196 218 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 8628 2171.6800000000 129 8628 84 82 2171.0700000000 2173.4600000000 2.3900000000 401 4250 0.6000000000 3 10 2171.6800000000 499.1592018546 82 100 517.1463414634 False False 260 101 223 221 214 550 348 862 270 170 1570 431 384 564 600 105 189 524 414 209 459 540 1013 370 810 2518 99 129 111 1741 161 269 191 498 181 669 149 640 113 372 263 404 2675 2470 456 402 524 465 2302 490 615 118 579 329 240 446 147 84 98 375 460 408 446 269 176 199 111 222 98 115 421 143 2578 213 190 295 323 221 1479 233 534 548 8629 2181.3000000000 129 8629 60 60 2180.8400000000 2181.8400000000 1.0000000000 402 4514 1.0000000000 4 7 2181.2800000000 346.1384644564 60 100 519.5000000000 False False 440 408 385 296 734 520 641 389 369 468 1185 533 345 212 415 339 1009 1084 238 93 779 468 651 313 362 435 1393 506 649 163 744 1263 808 257 298 380 1106 1029 1161 543 156 342 412 452 159 456 593 417 215 102 243 148 448 175 318 840 297 592 145 1249 8630 2185.6800000000 129 8630 15 12 2184.7800000000 2186.2500000000 1.4700000000 405 9843 1.0000000000 1 1 2185.6800000000 155.4166666666 12 100 155.4166666666 False False 101 110 123 115 248 94 100 96 343 116 163 256 8631 2194.2400000000 129 8631 96 56 2187.2700000000 2196.9000000000 9.6300000000 409 9844 1.0000000000 1 1 2194.2400000000 168.9285714285 56 100 168.9285714285 False False 72 88 100 1059 168 179 163 94 68 231 148 80 467 115 77 127 1099 80 141 71 65 102 107 83 66 120 138 117 82 155 246 61 74 77 89 126 67 186 76 64 113 79 100 56 94 61 725 80 54 784 73 74 109 58 81 191 8632 2200.4300000000 129 8632 82 78 2198.5300000000 2200.9600000000 2.4300000000 411 8955 0.2857142857 1 7 2200.2900000000 728.7127595549 78 100 226.9871794871 False False 325 179 164 61 161 82 192 130 80 258 249 469 224 91 209 214 832 487 200 87 188 160 365 98 395 100 51 110 77 275 154 233 201 134 148 547 140 259 106 320 563 291 145 149 58 149 377 724 965 231 122 86 163 131 178 64 108 216 113 487 83 57 172 94 82 152 90 354 80 124 157 166 565 196 203 83 902 70 8633 2209.8000000000 129 8633 6 6 2209.0300000000 2210.1300000000 1.1000000000 417 9841 1.0000000000 1 1 2209.8000000000 62.3333333333 6 17 62.3333333333 False False 62 52 65 74 64 57 8634 2215.4700000000 129 8634 61 51 2214.0500000000 2218.0600000000 4.0100000000 418 9840 1.0000000000 1 1 2215.4700000000 107.1568627450 51 100 107.1568627450 False False 67 94 78 151 89 432 88 69 88 93 99 148 143 79 55 136 110 79 91 88 61 115 52 123 85 146 102 73 108 97 131 127 173 65 74 81 83 77 129 54 82 67 64 78 63 436 89 70 86 73 124 8635 2222.0000000000 129 8635 14 14 2221.4100000000 2222.4600000000 1.0500000000 419 6314 2.0000000000 1 1 2222.0000000000 153.4285714285 14 100 153.4285714285 False False 114 125 207 180 155 215 89 128 93 140 209 198 110 185 8636 2224.9500000000 129 8636 60 60 2224.4700000000 2225.5000000000 1.0300000000 420 4490 0.9230769230 4 13 2224.9400000000 303.9589234199 60 100 566.8333333333 False False 465 434 563 405 671 814 710 365 449 714 1265 671 534 216 391 360 928 1043 403 97 817 582 651 327 342 377 1417 503 650 138 792 1098 708 249 303 510 986 1154 1349 527 197 542 492 657 103 510 707 469 207 154 257 214 549 235 458 901 324 540 157 1359 8637 2231.8800000000 129 8637 63 60 2231.3300000000 2232.9100000000 1.5800000000 423 4476 0.6000000000 4 10 2231.8600000000 574.6200697347 60 100 296.7500000000 False False 296 192 285 226 366 420 456 183 222 355 815 372 266 101 240 193 400 67 524 158 318 309 225 209 172 170 549 180 265 91 278 628 418 158 165 297 498 698 851 209 100 296 278 328 77 183 411 162 104 65 115 122 356 68 132 208 582 213 323 857 8638 2244.2200000000 129 8638 97 94 2241.4400000000 2247.6200000000 6.1800000000 427 3975 0.3750000000 2 16 2244.5400000000 2340.7906765896 94 100 5123.4255319148 False False 5964 5753 3005 6379 2963 10284 5380 5958 7631 11679 4189 7528 3051 6933 5638 6304 6416 5681 5721 8757 5571 4772 6928 3562 5052 5567 6248 3528 5046 2246 7810 2947 2923 4570 1463 5940 4904 3957 4699 3211 8554 9608 3946 5746 4897 9125 3034 2722 4542 4907 3004 972 5187 6810 3439 8679 5598 3283 6157 1172 6288 5348 7467 5442 4163 5249 5021 1062 2370 5953 6737 5925 2372 5519 3780 3553 5579 5035 1503 3977 6742 3596 3642 11068 9099 4797 5830 4032 2447 3495 1833 7590 3819 3729 8639 2258.5400000000 129 8639 85 67 2257.4500000000 2261.7600000000 4.3100000000 431 9842 1.0000000000 1 1 2258.5400000000 140.8358208955 67 100 140.8358208955 False False 64 95 89 107 63 128 134 155 81 304 154 100 130 88 87 121 247 125 170 90 162 153 189 81 268 82 73 172 129 190 65 127 95 299 122 152 172 524 267 88 109 134 236 140 218 183 90 132 144 176 56 111 76 66 139 65 117 109 99 85 104 94 154 120 285 177 75 8640 2264.9600000000 129 8640 63 58 2263.9500000000 2266.1700000000 2.2200000000 432 3928 0.2500000000 5 24 2265.4400000000 1183.9833621146 58 100 296.3793103448 False False 270 85 153 222 535 177 490 216 76 160 951 398 87 107 304 252 320 839 82 303 103 259 211 269 79 490 122 294 118 328 920 571 127 156 118 763 810 894 128 57 114 73 142 120 448 173 101 70 138 84 288 116 82 694 179 455 151 918 8641 2272.9200000000 129 8641 78 75 2271.9000000000 2274.1900000000 2.2900000000 435 5507 0.1904761904 2 21 2273.1400000000 951.5498144695 75 100 258.7200000000 False False 144 173 86 259 184 200 181 357 155 561 350 209 256 187 152 315 289 203 227 170 329 335 372 849 168 82 149 361 173 269 104 293 100 512 158 332 130 340 944 684 221 363 173 290 814 288 344 181 264 227 189 345 142 122 133 189 226 157 150 123 167 144 166 244 168 131 279 201 252 107 502 107 353 230 70 8642 2278.8800000000 129 8642 6 5 2278.4900000000 2279.5900000000 1.1000000000 437 9801 1.0000000000 1 1 2278.8800000000 186.4000000000 5 100 186.4000000000 False False 327 123 78 135 269 8643 2286.3300000000 129 8643 67 67 2284.6200000000 2289.5400000000 4.9200000000 438 4067 0.9178082191 1 146 2286.2100000000 26932.0830169351 67 100 117482.0000000000 False False 129870 81786 117569 115244 1877 184216 163627 210288 100445 89514 146873 244531 186966 98812 53232 139207 111527 244002 1220 236821 67768 770 24865 215082 125902 161245 82700 91860 82969 260024 114492 171404 33189 202864 236715 203097 56754 82130 104487 243630 242980 259789 113566 42889 99602 96803 135833 493 21151 100644 83 185789 93140 58741 32505 57357 50824 1083 161881 1933 62816 78702 247943 82022 164773 28225 230153 8644 2291.2200000000 129 8644 60 60 2290.6300000000 2293.3100000000 2.6800000000 438 4062 0.8023255813 2 86 2291.2600000000 72616.6952373319 60 100 21904.8333333333 False False 21566 8878 12053 12683 24696 17806 43198 10829 8476 14562 90822 33894 9630 5200 15330 11628 32582 42849 6436 2646 25476 13031 20625 14155 10049 9397 54204 11974 20482 3499 23844 50967 27020 5763 8269 10135 43717 77009 98829 12000 4270 10010 10633 13249 1936 10621 36752 9557 6066 2922 5424 4600 27320 6258 8422 55629 13158 20003 3069 98182 8645 2294.6200000000 129 8645 26 26 2294.2800000000 2295.4100000000 1.1300000000 439 8251 1.0000000000 3 4 2294.7600000000 108.0164958215 26 100 479.8461538461 False False 347 358 918 817 730 398 836 99 93 539 495 449 413 620 600 331 79 577 412 366 250 347 672 525 394 811 8646 2301.8100000000 129 8646 59 59 2301.3900000000 2302.9400000000 1.5500000000 440 4674 17.5000000000 2 2 2301.8100000000 100.0000000000 59 100 2852.7118644067 False False 4823 715 871 759 1485 1221 8613 744 719 1114 16676 7826 704 430 1014 815 2154 2562 469 223 1870 889 1254 3150 659 575 3202 848 1463 308 1664 2967 1717 477 650 752 2525 13866 19079 853 343 784 678 980 144 770 7610 612 398 186 464 358 6704 610 11894 3133 1339 235 18363 8647 2304.9100000000 129 8647 27 27 2303.7100000000 2305.6900000000 1.9800000000 441 4706 6.0000000000 1 3 2304.2500000000 1825.7724731354 27 100 850.7777777777 False False 303 66 438 89 433 5104 228 109 2681 121 2365 244 221 189 147 127 135 169 437 270 97 2831 5252 490 76 256 93 8648 2309.2600000000 129 8648 15 14 2308.4100000000 2310.4900000000 2.0800000000 445 9798 1.0000000000 1 1 2309.2600000000 94.4285714285 14 100 94.4285714285 False False 55 95 50 76 64 136 69 61 80 95 174 128 90 149 8649 2315.8800000000 129 8649 7 5 2315.2600000000 2316.7800000000 1.5200000000 447 9797 1.0000000000 1 1 2315.8800000000 78.2000000000 5 67 78.2000000000 False False 66 72 71 95 87 8650 2318.1300000000 129 8650 11 9 2317.6500000000 2318.7400000000 1.0900000000 448 9800 1.0000000000 1 1 2318.1300000000 72.5555555555 9 50 72.5555555555 False False 91 61 67 67 96 65 64 55 87 8651 2327.7400000000 129 8651 64 53 2325.6400000000 2330.7300000000 5.0900000000 450 9799 1.0000000000 1 1 2327.7400000000 152.4339622641 53 100 152.4339622641 False False 113 58 70 82 80 334 99 225 81 56 132 281 143 65 79 74 193 195 82 260 133 63 66 71 76 139 212 103 86 58 64 185 107 151 64 118 80 76 57 105 115 82 731 202 1091 130 80 240 80 85 66 378 83 8652 2335.4200000000 129 8652 52 44 2334.5700000000 2337.2200000000 2.6500000000 454 9795 1.0000000000 1 1 2335.4200000000 94.7727272727 44 100 94.7727272727 False False 65 69 115 107 142 89 112 72 91 66 84 93 115 84 108 70 102 83 57 81 88 86 88 77 117 127 93 88 120 156 65 106 85 81 73 85 142 116 74 77 73 138 70 140 8653 2341.9300000000 129 8653 5 5 2341.7600000000 2342.1100000000 0.3500000000 457 4621 0.8333333333 6 48 2341.8200000000 1518.3288361402 5 100 2028.0000000000 False False 2500 1928 1149 1597 2966 8654 2346.9100000000 129 8654 21 19 2345.5300000000 2348.4200000000 2.8900000000 459 9796 1.0000000000 1 1 2346.9100000000 98.8421052631 19 83 98.8421052631 False False 51 91 141 88 78 72 92 68 244 154 70 113 80 60 66 70 88 182 70 8655 2352.5800000000 129 8655 78 77 2350.4300000000 2354.1300000000 3.7000000000 462 5618 2.0000000000 1 1 2352.5800000000 469.5584415584 77 100 469.5584415584 False False 378 306 397 56 90 460 63 1598 551 713 537 394 62 337 609 1187 741 470 184 483 369 670 1003 756 312 565 130 756 129 409 473 369 283 275 1333 392 520 152 698 787 466 294 406 351 868 1042 1133 290 127 59 344 355 424 90 102 410 178 644 55 330 244 200 334 245 1034 471 111 1600 307 50 257 1000 313 549 65 1258 153 8656 2359.5600000000 129 8656 83 83 2359.1000000000 2360.0800000000 0.9800000000 463 4760 0.8135593220 4 59 2359.5600000000 1856.8652314307 83 100 2965.3493975903 False False 4342 1365 1254 4442 1208 3762 2472 4351 3298 2057 4033 6026 1945 2476 3687 4817 4231 5953 4460 4098 933 6166 3414 3699 2659 2698 1798 2164 1517 2874 1489 4634 2059 2340 3370 1350 5349 1952 2465 813 3423 4777 1779 1059 2917 1649 2291 3879 5229 8843 2743 2660 2265 3094 3553 3773 2493 1491 1577 1999 2897 1607 4536 1574 2259 1850 3069 1866 1438 1379 3097 3042 2266 3471 2048 2264 4766 2075 1425 454 7992 2165 3070 8657 2366.0000000000 129 8657 8 8 2365.7800000000 2366.3800000000 0.6000000000 465 9794 1.0000000000 1 1 2366.0000000000 136.7500000000 8 67 136.7500000000 False False 152 75 214 302 66 63 77 145 8658 2369.4900000000 129 8658 5 5 2369.1400000000 2369.5700000000 0.4300000000 466 4738 0.7195121951 3 82 2369.3500000000 2345.5896252640 5 100 3730.6000000000 False False 5017 3219 2476 1263 6678 8659 2371.9600000000 129 8659 50 47 2371.1400000000 2372.9600000000 1.8200000000 467 8015 2.0000000000 1 1 2371.9600000000 187.1702127659 47 100 187.1702127659 False False 58 263 139 486 180 82 94 200 123 262 75 259 187 94 79 53 112 151 67 318 55 120 125 67 57 978 952 128 313 63 103 218 78 53 210 378 98 68 63 91 80 83 114 110 397 446 67 8660 2376.3200000000 129 8660 5 5 2375.8200000000 2376.5500000000 0.7300000000 469 9790 1.0000000000 3 3 2376.2100000000 100.0000000000 5 100 192.4000000000 False False 252 116 109 183 302 8661 2387.7700000000 129 8661 88 74 2386.1000000000 2389.2000000000 3.1000000000 473 9791 1.0000000000 1 1 2387.7700000000 143.5270270270 74 100 143.5270270270 False False 170 97 128 81 263 115 205 135 192 211 152 60 114 180 87 169 154 152 194 168 133 104 228 111 76 111 115 200 202 70 116 71 217 67 77 87 116 312 272 199 219 67 136 288 71 67 59 98 62 104 139 191 57 124 78 267 177 216 70 131 328 150 100 145 172 218 101 167 93 188 79 84 90 174 8662 2390.7000000000 129 8662 6 5 2389.9700000000 2391.3000000000 1.3300000000 474 9792 1.0000000000 1 1 2390.7000000000 205.0000000000 5 100 205.0000000000 False False 299 161 75 211 279 8663 2395.1000000000 129 8663 16 13 2393.9300000000 2395.9400000000 2.0100000000 476 9793 1.0000000000 1 1 2395.1000000000 106.4615384615 13 100 106.4615384615 False False 86 72 101 53 134 93 53 58 67 87 421 86 73 8664 2406.9000000000 129 8664 17 17 2405.9700000000 2408.2800000000 2.3100000000 481 9786 1.0000000000 1 1 2406.9000000000 254.8823529411 17 50 254.8823529411 False False 71 112 140 103 97 177 115 65 158 64 59 83 66 60 2833 58 72 8665 2411.9600000000 129 8665 88 86 2410.9800000000 2414.6800000000 3.7000000000 481 9787 1.0000000000 1 1 2411.9600000000 765.4651162790 86 100 765.4651162790 False False 433 483 360 973 372 695 575 950 465 2327 952 1391 746 683 557 491 690 1154 1354 657 943 415 910 1210 1011 168 1026 1877 540 61 256 120 746 776 1045 864 735 314 893 1068 1395 486 805 231 734 2003 2018 372 638 340 858 1618 1048 1539 918 374 813 1406 1215 269 162 215 487 311 200 808 312 426 411 420 129 319 275 1022 610 165 2127 641 1402 945 300 862 167 1426 1173 149 8666 2416.0500000000 129 8666 13 10 2415.6100000000 2417.3500000000 1.7400000000 482 9788 1.0000000000 1 1 2416.0500000000 584.4000000000 10 83 584.4000000000 False False 103 103 647 994 1310 1466 737 192 77 215 8667 2425.8700000000 129 8667 19 5 2423.2600000000 2427.5000000000 4.2400000000 486 9789 1.0000000000 1 1 2425.8700000000 171.2000000000 5 100 171.2000000000 False False 183 115 254 120 184 8668 2435.3000000000 129 8668 7 5 2434.9400000000 2436.0400000000 1.1000000000 489 9783 1.0000000000 1 1 2435.3000000000 176.8000000000 5 100 176.8000000000 False False 230 272 107 94 181 8669 2437.4600000000 129 8669 6 5 2436.8600000000 2438.0900000000 1.2300000000 489 9784 0.4000000000 4 5 2436.9400000000 100.0000000000 5 100 336.0000000000 False False 692 282 193 92 421 8670 2439.7400000000 129 8670 6 5 2438.9400000000 2440.4100000000 1.4700000000 490 9785 1.0000000000 1 1 2439.7400000000 413.0000000000 5 100 413.0000000000 False False 767 317 347 123 511 8671 2442.9700000000 129 8671 89 72 2441.4800000000 2447.4000000000 5.9200000000 491 4603 0.3333333333 4 6 2446.6600000000 116.4881175023 72 100 182.0555555555 False False 91 132 129 146 155 314 144 279 1039 94 182 94 75 177 127 174 197 138 146 213 165 213 699 151 118 160 381 183 121 126 79 96 79 311 101 157 179 150 109 71 202 117 118 138 213 163 122 108 111 155 167 135 56 112 218 115 151 245 71 91 57 119 314 120 1019 90 124 146 90 226 233 67 8672 2449.3800000000 129 8672 6 6 2448.7900000000 2450.2600000000 1.4700000000 491 9826 1.0000000000 1 1 2449.3800000000 271.1666666666 6 60 271.1666666666 False False 284 58 70 429 683 103 8673 2453.8400000000 129 8673 52 39 2452.3400000000 2455.7700000000 3.4300000000 491 9825 1.0000000000 1 1 2453.8400000000 145.3846153846 39 100 145.3846153846 False False 77 65 678 78 89 88 74 74 78 82 58 53 118 69 971 58 102 258 98 73 94 69 74 68 210 73 62 98 63 92 69 75 83 66 806 111 186 63 67 8674 2458.3900000000 129 8674 5 5 2457.6300000000 2459.3800000000 1.7500000000 492 5572 0.5333333333 2 30 2458.3400000000 6517.3632202085 5 100 6976.8000000000 False False 8658 7052 4923 3839 10412 8675 2473.1800000000 129 8675 14 6 2471.0800000000 2474.4800000000 3.4000000000 497 9824 1.0000000000 1 1 2473.1800000000 406.0000000000 6 100 406.0000000000 False False 647 363 378 145 147 756 8676 2481.2700000000 129 8676 81 74 2480.1400000000 2481.9500000000 1.8100000000 501 9823 1.0000000000 2 2 2481.2700000000 100.0000000000 74 100 181.1351351351 False False 134 117 124 193 132 221 86 357 220 218 248 228 117 193 108 221 339 164 166 72 298 297 261 381 128 98 111 226 136 172 85 172 112 376 105 206 66 217 406 286 75 223 143 210 349 295 343 133 165 160 169 221 97 73 97 97 164 196 166 183 70 106 98 71 90 135 172 160 262 80 197 67 318 222 8677 2490.2100000000 129 8677 11 10 2489.0800000000 2491.7800000000 2.7000000000 504 9822 1.0000000000 1 1 2490.2100000000 82.9000000000 10 67 82.9000000000 False False 160 70 63 82 55 59 91 94 71 84 8678 2493.9600000000 129 8678 16 11 2493.1700000000 2495.4400000000 2.2700000000 505 9821 1.0000000000 1 1 2493.9600000000 257.0909090909 11 67 257.0909090909 False False 174 166 873 97 226 396 121 96 186 256 237 8679 2497.0600000000 129 8679 25 22 2496.3200000000 2498.2100000000 1.8900000000 506 9820 1.0000000000 1 1 2497.0600000000 233.2727272727 22 83 233.2727272727 False False 217 267 735 96 403 59 109 68 206 61 373 57 106 105 58 756 51 687 178 76 73 391 8680 2511.4200000000 129 8680 7 7 2510.5700000000 2512.4300000000 1.8600000000 510 9819 1.0000000000 1 1 2511.4200000000 77.1428571428 7 50 77.1428571428 False False 98 66 61 80 61 115 59 8681 2515.5000000000 129 8681 33 30 2513.6000000000 2517.0200000000 3.4200000000 510 9818 1.0000000000 1 1 2515.5000000000 221.6333333333 30 100 221.6333333333 False False 187 799 458 182 337 78 64 88 88 453 118 460 74 79 54 185 71 76 569 61 87 152 66 94 104 111 601 233 489 231 8682 2523.8400000000 129 8682 7 7 2523.4600000000 2524.3700000000 0.9100000000 512 9817 1.0000000000 1 1 2523.8400000000 75.8571428571 7 50 75.8571428571 False False 50 52 104 102 89 64 70 8683 2528.1000000000 129 8683 10 10 2527.5900000000 2528.7300000000 1.1400000000 513 9816 1.0000000000 1 1 2528.1000000000 91.2000000000 10 83 91.2000000000 False False 68 134 57 102 79 75 95 112 67 123 8684 2539.5300000000 129 8684 37 28 2537.1700000000 2541.3800000000 4.2100000000 515 9815 1.0000000000 1 1 2539.5300000000 148.6071428571 28 83 148.6071428571 False False 78 1098 65 77 96 67 77 59 130 175 226 70 77 142 59 94 59 111 136 81 67 59 86 57 54 653 91 117 8685 2553.9000000000 129 8685 6 6 2553.5000000000 2554.2200000000 0.7200000000 518 8271 0.7000000000 4 10 2553.9000000000 486.6626725838 6 100 624.0000000000 False False 564 64 368 922 93 1733 8686 2560.9400000000 129 8686 53 50 2560.1200000000 2562.0600000000 1.9400000000 520 9814 1.0000000000 1 1 2560.9400000000 185.2200000000 50 100 185.2200000000 False False 54 127 65 67 238 213 187 139 396 73 62 170 465 76 71 205 194 208 356 84 137 97 97 165 274 204 161 400 294 165 69 90 331 408 610 92 101 94 119 66 74 242 64 134 53 64 347 226 514 119 8687 2564.9700000000 129 8687 14 13 2564.3700000000 2565.6500000000 1.2800000000 522 9813 1.0000000000 1 1 2564.9700000000 113.2307692307 13 67 113.2307692307 False False 72 83 117 106 72 56 56 77 76 141 72 473 71 8688 2571.7800000000 129 8688 94 87 2569.4800000000 2572.6600000000 3.1800000000 524 9812 1.0000000000 1 1 2571.7800000000 400.2873563218 87 100 400.2873563218 False False 251 490 745 214 525 1253 702 1118 1135 101 133 288 328 396 616 204 167 154 375 445 239 326 647 726 315 67 647 168 144 538 435 397 203 271 401 154 299 327 612 344 313 153 348 288 316 213 675 661 231 698 432 331 396 454 230 193 232 319 214 284 190 331 1049 788 515 265 863 397 658 243 155 70 545 89 415 295 125 949 301 258 363 267 87 156 474 860 236 8689 2577.7200000000 129 8689 12 12 2577.4900000000 2578.8200000000 1.3300000000 525 7613 0.3750000000 3 8 2577.6400000000 242.2230191720 12 100 193.2500000000 False False 314 292 232 200 152 134 188 105 65 225 309 103 8690 2581.5000000000 129 8690 47 43 2580.5600000000 2582.6000000000 2.0400000000 526 9810 0.6666666666 3 3 2581.5000000000 100.0000000000 43 100 114.1162790697 False False 82 160 165 254 116 155 174 95 127 68 109 163 75 81 84 76 142 118 73 67 79 79 97 82 223 291 91 53 79 89 65 59 149 69 70 80 111 56 153 88 121 222 117 8691 2589.1200000000 129 8691 34 24 2587.4600000000 2590.8200000000 3.3600000000 527 9811 1.0000000000 1 1 2589.1200000000 84.5833333333 24 100 84.5833333333 False False 76 127 150 59 83 117 56 84 56 71 78 51 65 81 105 77 83 79 95 108 68 89 114 58 8692 2604.6000000000 129 8692 68 57 2603.3900000000 2606.7200000000 3.3300000000 530 8791 0.4285714285 3 7 2603.8800000000 400.5641778230 57 100 127.1578947368 False False 78 58 123 434 85 114 151 79 79 234 89 68 86 107 55 102 62 74 362 127 77 94 81 64 147 140 66 128 90 75 69 115 68 118 70 296 72 189 79 57 57 364 93 66 85 72 89 74 185 67 120 63 127 696 123 103 202 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 8693 2621.2000000000 129 8693 91 90 2619.3100000000 2622.8200000000 3.5100000000 531 5012 0.6558441558 4 154 2621.2200000000 81038.8585774234 90 100 216079.8888888890 False False 203092 174548 103895 268863 199913 310758 327827 319571 269198 34820 333327 248393 287786 228312 303529 122068 139934 317777 358496 293377 230590 110067 353729 324443 351975 95 23474 326018 120640 217962 161928 17444 91831 367579 53857 222725 367723 126519 306818 113658 284092 208569 351755 68193 356924 293892 351309 125062 296907 260027 275718 313126 360412 365064 193764 259004 73909 350446 189155 268112 91588 88603 98879 151601 88 303536 354115 310223 304199 232135 119611 160308 126435 95086 31819 154336 23510 242935 345387 49627 258254 228328 174816 314932 115636 307828 57938 351469 305928 68041 8694 2624.5400000000 129 8694 8 8 2624.1300000000 2624.7300000000 0.6000000000 532 8437 0.3500000000 2 20 2624.4900000000 3856.0700327503 8 83 220149.8750000000 False False 199288 142292 288790 220918 234492 210269 276469 188681 8695 2627.9000000000 129 8695 8 7 2627.3600000000 2628.9700000000 1.6100000000 533 9809 1.0000000000 1 1 2627.9000000000 72.0000000000 7 20 72.0000000000 False False 70 50 53 100 79 72 80 8696 2631.3800000000 129 8696 16 13 2630.2000000000 2632.4300000000 2.2300000000 534 9807 1.0000000000 1 1 2631.3800000000 122.1538461538 13 80 122.1538461538 False False 96 84 93 67 233 100 86 122 78 68 331 70 160 8697 2640.4400000000 129 8697 42 32 2638.3200000000 2644.1200000000 5.8000000000 538 9808 1.0000000000 1 1 2640.4400000000 84.4062500000 32 83 84.4062500000 False False 91 121 106 90 65 72 59 56 96 83 77 65 92 82 96 103 104 65 84 53 68 56 91 72 51 81 54 87 254 76 74 77 8698 2648.6200000000 129 8698 33 27 2646.3200000000 2649.9800000000 3.6600000000 541 9805 1.0000000000 1 1 2648.6200000000 84.0370370370 27 67 84.0370370370 False False 65 59 94 85 80 66 78 71 99 65 138 85 65 90 90 53 76 140 73 112 56 65 120 117 60 114 53 8699 2654.8700000000 129 8699 5 5 2654.5900000000 2654.9000000000 0.3100000000 543 9806 1.0000000000 1 1 2654.8700000000 349.2000000000 5 100 349.2000000000 False False 374 209 138 830 195 8700 2658.6900000000 129 8700 25 19 2657.2900000000 2660.1400000000 2.8500000000 544 9803 1.0000000000 1 1 2658.6900000000 87.8947368421 19 67 87.8947368421 False False 97 109 80 114 106 103 77 58 105 82 105 94 67 66 66 63 65 93 120 8701 2663.4400000000 129 8701 5 5 2662.8000000000 2663.8000000000 1.0000000000 545 9804 1.0000000000 1 1 2663.4400000000 87.2000000000 5 33 87.2000000000 False False 63 68 61 83 161 8702 2668.3200000000 129 8702 57 55 2667.1000000000 2669.6900000000 2.5900000000 546 4936 0.4166666666 3 60 2668.1800000000 3405.0827439784 55 100 708.4909090909 False False 354 101 2771 78 65 60 174 2094 151 138 1155 2212 97 1142 137 782 206 1195 51 62 595 127 2719 694 356 669 243 594 109 1048 91 188 80 61 3809 407 623 59 4842 938 4645 75 349 121 60 151 502 79 134 151 120 1042 99 96 66 8703 2676.4800000000 129 8703 15 14 2674.6600000000 2677.2900000000 2.6300000000 548 9802 1.0000000000 1 1 2676.4800000000 114.5714285714 14 67 114.5714285714 False False 72 50 196 127 94 65 64 255 233 65 101 61 72 149 8704 2682.1600000000 129 8704 6 6 2681.3300000000 2682.7500000000 1.4200000000 549 9513 1.0000000000 1 1 2682.1600000000 126.0000000000 6 67 126.0000000000 False False 61 281 52 72 169 121 8705 2692.3600000000 129 8705 64 61 2690.9400000000 2694.2200000000 3.2800000000 554 6168 0.1875000000 1 16 2692.3900000000 1419.2326117218 61 100 316.0327868852 False False 68 163 269 754 197 65 57 134 67 934 192 149 446 912 95 61 458 115 95 79 245 706 330 81 603 212 1142 262 68 314 272 124 223 402 132 220 64 751 149 384 63 1426 358 1046 184 53 94 153 205 72 66 101 69 1868 96 591 113 441 126 88 71 8706 2696.4400000000 129 8706 24 22 2695.4800000000 2696.9700000000 1.4900000000 555 9512 1.0000000000 1 1 2696.4400000000 153.8181818181 22 100 153.8181818181 False False 70 147 98 129 249 98 166 213 114 190 140 231 67 110 141 231 335 81 93 155 216 110 8707 2701.0100000000 129 8707 15 14 2699.9500000000 2701.7000000000 1.7500000000 556 4882 0.2500000000 2 12 2700.9600000000 283.9694361822 14 67 267.0000000000 False False 64 70 71 86 52 66 92 83 61 91 66 64 2813 59 8708 2706.6400000000 129 8708 17 14 2705.1100000000 2707.8800000000 2.7700000000 557 9511 1.0000000000 1 1 2706.6400000000 76.9285714285 14 83 76.9285714285 False False 101 71 71 85 83 72 59 52 62 74 85 71 79 112 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 8709 2714.6100000000 129 8709 65 50 2712.6100000000 2717.4500000000 4.8400000000 561 4902 0.8550724637 29 138 2716.5000000000 13658.1295081185 50 100 1104.3000000000 False False 94 129 61 163 217 175 69 9603 101 182 134 101 115 177 78 171 157 143 6571 157 7802 75 115 61 230 174 130 209 153 67 63 117 205 183 172 64 94 251 172 127 52 71 4960 157 20277 90 104 240 141 61 8710 2722.0000000000 129 8710 90 88 2721.3400000000 2723.2400000000 1.9000000000 562 4832 6.3333333333 3 6 2721.9600000000 553.6255365806 88 100 2191.6931818181 False False 290 828 404 1482 672 935 1465 1206 706 25118 1139 1692 418 551 1065 960 974 1695 872 257 1072 255 1120 1272 2269 16269 2102 578 465 702 13865 95 2572 441 954 2336 190 872 699 4224 891 2297 183 2717 2533 1312 305 756 763 1279 2129 577 689 1182 749 597 1330 903 1478 706 386 183 842 510 1235 406 904 685 761 328 206 310 299 293 16487 273 924 43650 326 523 527 486 175 1008 200 718 1194 573 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 8711 2733.5600000000 129 8711 67 63 2732.6900000000 2734.1900000000 1.5000000000 565 4805 0.3170731707 1 41 2733.5600000000 3332.3650344403 63 100 654.4285714285 False False 82 79 66 1343 298 113 218 265 95 409 291 1874 1401 73 347 468 1504 3884 249 590 329 242 374 190 518 340 207 284 655 281 135 512 335 338 681 318 212 551 1156 521 3389 3752 71 124 1156 517 1822 164 492 163 217 79 413 83 150 111 192 423 2153 179 247 2973 531 8712 2739.2400000000 129 8712 63 61 2738.3100000000 2740.2300000000 1.9200000000 566 8297 0.6666666666 3 3 2739.1900000000 100.0000000000 61 100 128.0819672131 False False 136 136 104 185 137 146 226 160 57 60 72 242 139 116 161 151 106 198 116 103 113 115 123 85 90 86 131 213 108 97 61 65 113 125 103 135 217 84 120 84 162 140 66 86 108 103 286 165 104 169 116 118 223 323 130 62 102 69 108 81 73 8713 2742.4400000000 129 8713 5 5 2742.0700000000 2742.7600000000 0.6900000000 567 4866 0.7727272727 3 44 2742.4400000000 2413.0206514886 5 100 2538.6000000000 False False 2490 1627 2058 1276 5242 8714 2751.4800000000 129 8714 36 36 2750.8600000000 2752.2000000000 1.3400000000 568 7144 0.2727272727 3 11 2751.5100000000 506.8761865963 36 100 190.8888888888 False False 139 272 168 69 200 191 98 385 171 174 73 154 217 168 112 100 93 232 175 130 179 111 141 292 149 113 167 200 123 132 140 517 348 125 179 635 8715 2757.8600000000 129 8715 66 55 2756.1300000000 2759.5100000000 3.3800000000 570 9517 1.0000000000 1 1 2757.8600000000 133.0727272727 55 100 133.0727272727 False False 169 67 67 162 199 155 63 117 78 154 98 54 97 197 191 68 69 154 170 71 176 69 114 109 70 100 143 103 72 233 169 97 89 99 181 200 255 76 60 95 218 84 251 80 217 316 92 217 124 65 147 96 93 274 135 8716 2763.9800000000 129 8716 18 17 2762.8500000000 2765.6500000000 2.8000000000 571 9515 1.0000000000 1 1 2763.9800000000 76.0588235294 17 83 76.0588235294 False False 72 77 52 61 91 59 55 50 100 76 137 69 102 74 81 74 63 8717 2769.8600000000 129 8717 61 57 2768.1500000000 2771.3200000000 3.1700000000 572 9516 1.0000000000 1 1 2769.8600000000 144.4210526315 57 100 144.4210526315 False False 71 114 105 266 200 86 132 139 143 129 77 80 154 272 78 219 174 312 121 126 131 67 88 103 99 107 171 197 54 181 152 262 52 54 151 101 85 185 236 340 95 105 75 170 64 195 185 57 137 84 168 282 99 61 174 272 195 8718 2779.3000000000 129 8718 18 16 2777.5400000000 2780.9300000000 3.3900000000 575 8295 0.6666666666 3 3 2779.6000000000 100.0000000000 16 83 77.6250000000 False False 74 65 71 63 80 60 75 83 64 58 57 70 91 50 105 176 8719 2789.2000000000 129 8719 58 49 2787.3800000000 2791.3000000000 3.9200000000 576 9514 1.0000000000 1 1 2789.2000000000 134.6326530612 49 83 134.6326530612 False False 202 193 216 86 91 217 192 95 99 85 84 72 212 62 110 144 92 111 78 131 159 95 215 200 57 108 214 161 188 80 119 96 81 99 102 153 266 59 74 89 85 178 60 205 270 207 78 61 266 8720 2798.7100000000 129 8720 65 51 2796.8900000000 2800.9700000000 4.0800000000 578 9521 1.0000000000 2 2 2798.3200000000 100.0000000000 51 100 107.1568627450 False False 54 72 111 91 242 64 99 76 156 81 58 104 125 57 62 219 258 94 105 76 67 60 61 194 93 100 63 71 101 82 65 203 127 112 125 143 121 93 141 58 198 136 58 78 75 78 103 58 85 136 176 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 8721 2806.9200000000 129 8721 14 14 2806.0600000000 2807.6600000000 1.6000000000 579 5267 0.7272727272 7 55 2807.0300000000 542.2698193917 14 100 1833.2142857142 False False 72 6743 102 68 128 3361 2771 69 175 173 54 3235 8601 113 8722 2809.2200000000 129 8722 5 5 2808.5300000000 2809.9400000000 1.4100000000 579 5286 3.0000000000 1 1 2809.2200000000 94.8000000000 5 33 94.8000000000 False False 72 167 102 60 73 8723 2812.0000000000 129 8723 52 41 2810.8700000000 2813.4700000000 2.6000000000 579 9520 1.0000000000 1 1 2812.0000000000 102.9024390243 41 100 102.9024390243 False False 84 67 115 68 117 101 131 120 80 140 154 134 103 121 95 56 158 164 63 101 80 130 72 161 56 122 111 98 92 137 79 57 57 51 60 92 137 154 107 113 81 8724 2818.3600000000 129 8724 6 6 2818.1100000000 2818.4900000000 0.3800000000 581 9519 0.6666666666 2 3 2818.4600000000 164.2515937044 6 100 505.3333333333 False False 459 278 59 199 1536 501 8725 2829.1100000000 129 8725 5 5 2828.9100000000 2829.3900000000 0.4800000000 584 9518 1.0000000000 1 1 2829.1100000000 76.4000000000 5 17 76.4000000000 False False 70 92 69 78 73 8726 2832.9800000000 129 8726 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 1 162 2833.0900000000 19661.1526344569 5 100 30189.8000000000 False False 30952 15387 22767 15617 66226 8727 2847.9700000000 129 8727 7 7 2847.0000000000 2848.5000000000 1.5000000000 587 8894 0.6666666666 2 3 2847.9700000000 100.0000000000 7 50 90.4285714285 False False 142 60 97 124 73 71 66 8728 2852.4600000000 129 8728 23 21 2851.4600000000 2854.2300000000 2.7700000000 589 6149 0.3333333333 5 12 2852.3000000000 220.7696989690 21 100 129.3809523809 False False 118 173 62 164 275 90 69 116 133 259 163 152 119 99 98 63 74 202 155 61 72 8729 2861.4300000000 129 8729 9 7 2860.5300000000 2862.5000000000 1.9700000000 591 9526 1.0000000000 1 1 2861.4300000000 86.5714285714 7 67 86.5714285714 False False 123 64 71 71 60 117 100 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 8730 2866.1800000000 129 8730 31 23 2864.1700000000 2867.6600000000 3.4900000000 593 5203 0.7200000000 9 75 2866.2700000000 1898.0226677172 23 100 1190.0000000000 False False 69 5129 72 69 69 2800 3860 78 79 67 62 70 78 65 63 59 83 77 2693 11635 64 59 70 8731 2876.9900000000 129 8731 7 7 2875.9600000000 2877.7200000000 1.7600000000 595 9525 1.0000000000 1 1 2876.9900000000 76.8571428571 7 60 76.8571428571 False False 66 72 84 102 86 60 68 8732 2887.9200000000 129 8732 60 48 2885.3200000000 2890.0700000000 4.7500000000 597 8306 0.6666666666 2 3 2887.9200000000 100.0000000000 48 100 185.4375000000 False False 307 184 102 88 73 409 184 127 170 337 516 119 216 193 183 120 146 73 65 92 231 109 114 193 89 125 197 171 117 148 230 155 442 475 69 242 143 393 79 98 76 70 117 151 305 69 444 145 8733 2905.0800000000 129 8733 36 29 2903.5300000000 2906.6800000000 3.1500000000 601 9524 1.0000000000 1 1 2905.0800000000 108.6551724137 29 100 108.6551724137 False False 87 89 259 77 154 131 92 79 126 85 90 65 68 77 65 91 85 172 175 110 81 119 211 97 62 67 98 182 57 8734 2914.5600000000 129 8734 65 53 2912.8000000000 2916.5600000000 3.7600000000 602 9523 1.0000000000 1 1 2914.5600000000 159.2452830188 53 100 159.2452830188 False False 161 83 127 282 88 102 174 121 185 174 111 162 125 93 187 169 223 94 87 111 367 112 64 256 103 87 78 83 516 341 65 147 315 203 242 60 142 299 188 154 123 239 113 97 56 162 99 190 80 92 134 198 176 8735 2930.2400000000 129 8735 10 8 2928.6000000000 2931.3700000000 2.7700000000 603 9522 1.0000000000 1 1 2930.2400000000 88.7500000000 8 80 88.7500000000 False False 147 85 59 65 50 175 53 76 8736 2963.4900000000 129 8736 77 75 2961.6800000000 2964.6200000000 2.9400000000 612 9494 3.0000000000 1 1 2963.4900000000 295.9200000000 75 100 295.9200000000 False False 279 250 274 307 203 808 97 191 680 105 512 426 132 266 223 355 450 793 605 450 285 130 232 300 203 410 80 246 76 415 279 174 111 218 456 280 262 280 176 171 109 365 229 267 623 856 243 121 92 301 404 402 120 245 132 226 55 394 342 227 466 209 161 148 131 319 132 224 285 635 256 120 809 239 117 8737 2973.6000000000 129 8737 21 16 2971.3100000000 2975.8800000000 4.5700000000 614 9495 1.0000000000 1 1 2973.6000000000 79.6250000000 16 100 79.6250000000 False False 62 96 138 62 59 99 62 62 100 56 64 68 75 67 97 107 8738 2981.4000000000 129 8738 11 10 2980.5800000000 2981.9900000000 1.4100000000 615 9496 1.0000000000 1 1 2981.4000000000 79.0000000000 10 67 79.0000000000 False False 62 62 88 81 79 120 78 78 57 85 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 8739 3086.0600000000 129 8739 83 83 3084.6500000000 3089.8200000000 5.1700000000 638 5234 0.7500000000 3 12 3085.8400000000 670.4423323054 83 100 1027.9518072289 False False 1822 569 495 982 223 1947 2784 1083 1165 210 2257 1333 414 1143 2463 1651 1078 1925 1910 2633 360 1275 1007 448 901 548 576 760 363 360 1142 2318 617 361 474 522 1279 711 586 176 493 1251 642 179 442 875 1319 873 1624 2249 852 410 1585 1159 2730 1409 1748 157 276 453 1465 821 2799 562 858 622 499 301 103 637 260 1592 781 1073 1120 1640 833 627 181 107 2284 1223 1335 8740 3095.5600000000 129 8740 6 6 3095.1800000000 3095.9400000000 0.7600000000 641 5118 0.6363636363 15 55 3095.7300000000 237.2475276121 6 100 604.0000000000 False False 838 62 314 557 380 1473 8741 3148.2200000000 129 8741 14 11 3146.9500000000 3148.7800000000 1.8300000000 653 9490 1.0000000000 1 1 3148.2200000000 92.3636363636 11 67 92.3636363636 False False 76 71 88 175 62 97 84 78 59 121 105 8742 3171.5600000000 129 8742 7 6 3171.3400000000 3171.8100000000 0.4700000000 659 9491 1.0000000000 1 1 3171.5600000000 76.6666666666 6 67 76.6666666666 False False 61 69 55 122 61 92 8743 3177.6000000000 129 8743 12 11 3176.8900000000 3179.1300000000 2.2400000000 660 9492 1.0000000000 1 1 3177.6000000000 129.0000000000 11 50 129.0000000000 False False 302 72 62 178 175 82 85 64 78 214 107 8744 3271.0900000000 129 8744 10 9 3270.4500000000 3272.2100000000 1.7600000000 674 8323 1.0000000000 2 3 3271.2900000000 113.1103841637 9 67 128.1111111111 False False 301 123 134 167 80 81 87 59 121 8745 3347.7400000000 129 8745 97 87 3344.1000000000 3353.3000000000 9.2000000000 697 5132 0.2878787878 3 66 3346.2800000000 11082.6211921812 87 100 1899.7011494252 False False 733 500 389 2819 257 2709 808 653 1179 14083 504 4551 3388 714 656 375 1952 2467 6785 991 2871 276 1029 634 764 3401 2100 534 189 431 7653 296 532 179 2449 1143 275 235 526 1898 410 870 81 860 2974 1345 149 217 1078 3754 1335 6806 7998 649 202 94 2870 3904 4157 194 183 208 273 360 1006 1852 392 477 567 649 145 120 163 5189 1076 282 25823 477 313 1770 2560 572 373 158 5373 891 147 8746 983.9800000000 130 8746 26 22 982.5500000000 985.5500000000 3.0000000000 1 9501 1.0000000000 1 1 983.9800000000 155.5454545454 22 67 155.5454545454 False False 57 325 77 141 94 76 123 92 60 146 74 85 147 98 82 122 126 381 743 59 105 209 8747 988.7600000000 130 8747 17 10 988.3400000000 989.3200000000 0.9800000000 1 9502 1.0000000000 1 1 988.7600000000 81.3000000000 10 50 81.3000000000 False False 76 70 84 78 83 52 122 64 60 124 8748 995.8100000000 130 8748 6 5 995.0700000000 996.0400000000 0.9700000000 5 9497 1.0000000000 1 1 995.8100000000 65.6000000000 5 20 65.6000000000 False False 67 68 59 81 53 8749 998.7900000000 130 8749 132 93 997.0200000000 1000.4700000000 3.4500000000 6 9498 1.0000000000 1 1 998.7900000000 132.0537634408 93 100 132.0537634408 False False 139 99 126 158 155 170 113 153 178 139 117 193 127 121 134 115 196 144 164 160 67 100 140 161 130 108 190 125 161 135 96 112 129 105 66 168 128 132 112 166 175 116 127 263 152 113 135 131 147 91 103 137 137 163 161 161 107 87 108 160 149 143 99 118 109 139 136 138 138 191 146 108 120 137 132 133 124 139 106 95 88 147 64 143 128 118 82 99 130 108 147 135 86 8750 1017.8700000000 130 8750 182 85 1014.1600000000 1027.7100000000 13.5500000000 10 9499 1.0000000000 1 1 1017.8700000000 107.9058823529 85 100 107.9058823529 False False 62 101 86 81 74 133 124 95 87 323 123 217 78 79 83 99 188 89 64 94 81 114 147 75 117 144 69 75 60 241 73 80 80 93 66 72 88 103 87 101 77 142 70 166 110 113 73 189 108 152 143 69 61 73 62 96 80 63 82 97 74 79 106 133 129 65 166 110 74 78 176 195 123 127 362 136 71 63 64 82 75 64 193 78 77 8751 1030.8800000000 130 8751 24 23 1030.3500000000 1031.8900000000 1.5400000000 15 9500 1.0000000000 1 1 1030.8800000000 67.3478260869 23 50 67.3478260869 False False 85 81 63 78 73 61 66 82 58 62 61 55 62 62 70 74 69 76 64 60 73 58 56 8752 1033.9200000000 130 8752 60 49 1032.9900000000 1035.5800000000 2.5900000000 16 9505 1.0000000000 1 1 1033.9200000000 98.5714285714 49 83 98.5714285714 False False 164 176 97 201 82 64 131 237 220 71 96 96 62 124 69 68 67 80 66 100 63 77 64 90 77 101 68 69 64 65 74 85 175 149 98 125 74 92 101 82 59 78 128 90 89 125 74 61 62 8753 1040.5100000000 130 8753 7 7 1040.3000000000 1041.1700000000 0.8700000000 19 9504 1.0000000000 1 1 1040.5100000000 837.1428571428 7 60 837.1428571428 False False 4274 59 54 198 71 67 1137 8754 1048.3300000000 130 8754 124 94 1043.0200000000 1054.6000000000 11.5800000000 20 6791 1.0000000000 2 4 1044.2400000000 573.0815271188 94 100 522.2872340425 False False 545 584 575 122 402 745 761 554 839 766 380 108 439 850 424 777 867 134 349 634 753 473 483 377 212 549 2131 92 415 351 614 1777 533 163 443 497 250 401 592 523 100 680 262 489 228 99 303 606 595 452 477 508 159 173 287 333 649 509 478 512 150 766 242 837 421 830 617 534 547 628 789 423 516 522 491 561 526 644 576 477 603 700 469 1056 721 435 677 387 507 234 541 329 466 490 8755 1057.7600000000 130 8755 58 44 1055.3700000000 1060.9000000000 5.5300000000 20 9506 1.0000000000 1 1 1057.7600000000 6606.7272727272 44 100 6606.7272727272 False False 103 65 85 154 55538 52 115 78 131 159 109 72 117 55788 97 62 58213 80 167 71 89 163 59 130 63 127 69 119 65 229 84 107 73 121 119 61 85 137 41374 128 75742 69 124 103 8756 1066.1200000000 130 8756 103 82 1064.8800000000 1067.0400000000 2.1600000000 21 9503 1.0000000000 1 1 1066.1200000000 99.9512195121 82 100 99.9512195121 False False 106 95 96 103 96 95 84 101 86 89 88 122 80 96 97 81 136 137 93 107 84 121 87 108 126 67 65 104 146 67 68 104 86 136 61 141 159 80 139 133 83 90 91 129 64 172 165 130 122 111 97 86 65 113 100 110 93 205 88 105 70 83 107 92 71 107 88 75 92 67 67 56 126 80 73 76 119 118 70 114 73 83 8757 1091.0300000000 130 8757 247 93 1085.1600000000 1097.0200000000 11.8600000000 27 68 3.0000000000 1 1 1091.0300000000 259.6774193548 93 100 259.6774193548 False False 239 378 121 179 207 209 104 178 1041 104 176 149 97 175 96 70 160 267 207 86 100 200 134 243 403 624 246 77 76 254 580 442 264 166 132 195 259 421 159 229 256 155 307 352 295 242 558 155 138 188 214 312 254 327 297 428 212 280 485 137 99 135 72 227 124 133 87 235 215 161 240 362 317 309 281 355 168 169 550 680 142 114 1395 293 101 364 267 132 169 65 230 283 637 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 8758 1103.6900000000 130 8758 94 94 1103.0200000000 1104.0800000000 1.0600000000 30 82 1.0000000000 5 28 1103.6900000000 1361.0899622381 94 100 4188.1702127659 False False 3487 4001 2196 2435 2048 6051 3163 2598 5285 5592 3140 3071 1590 5750 3256 7510 6218 3263 2971 4791 5490 4229 3375 4112 2160 6880 3624 2252 2865 2651 6099 5228 6813 1872 4759 1721 731 4065 4057 3604 1081 6754 1139 5739 2964 3887 3493 5402 8367 2172 1959 5618 3051 1049 2188 3050 4310 3615 4234 6815 2100 4912 617 5656 6031 7616 5949 6542 2432 2452 3978 3266 5594 3764 6319 3478 6535 9912 7530 7053 4050 3569 4000 7467 5938 2787 4258 1120 3199 5276 5730 1509 2488 8671 8759 1111.4300000000 130 8759 6 5 1110.8700000000 1112.0600000000 1.1900000000 32 94 2.0000000000 1 1 1111.4300000000 157.0000000000 5 100 157.0000000000 False False 246 84 93 119 243 8760 1115.4700000000 130 8760 13 10 1114.1400000000 1117.1200000000 2.9800000000 33 9508 1.0000000000 1 1 1115.4700000000 69.8000000000 10 33 69.8000000000 False False 70 52 76 58 84 75 85 56 73 69 8761 1123.0400000000 130 8761 9 9 1122.3900000000 1123.5900000000 1.2000000000 34 6814 0.2857142857 14 14 1123.1400000000 100.0000000000 9 60 75.6666666666 False False 77 94 84 52 94 64 86 61 69 8762 1131.0400000000 130 8762 97 94 1130.2600000000 1132.5900000000 2.3300000000 36 9510 1.0000000000 1 1 1131.0400000000 499.6914893617 94 100 499.6914893617 False False 569 600 531 308 471 652 436 403 346 604 332 365 522 338 623 466 334 300 412 303 263 630 515 388 350 986 712 364 478 649 656 785 510 287 493 654 305 483 479 457 369 323 283 732 355 340 347 812 502 330 639 694 278 361 288 388 638 514 749 843 320 268 372 775 448 620 510 840 830 455 346 415 740 490 410 530 423 309 448 478 733 498 385 396 283 1168 630 362 348 337 658 349 346 1307 8763 1135.5600000000 130 8763 12 10 1134.7600000000 1136.1300000000 1.3700000000 36 9509 1.0000000000 1 1 1135.5600000000 105.7000000000 10 67 105.7000000000 False False 84 64 66 67 217 254 88 67 89 61 8764 1146.2200000000 130 8764 70 69 1145.8300000000 1146.6000000000 0.7700000000 40 6807 0.5000000000 6 6 1146.2200000000 100.0000000000 69 100 270.8695652173 False False 61 244 261 206 103 664 479 370 587 256 463 395 493 152 238 163 252 364 340 145 837 104 209 122 186 93 372 185 113 301 172 97 144 100 889 615 258 224 235 134 841 67 174 305 189 162 268 311 156 103 112 425 178 179 161 54 154 75 263 174 165 450 165 157 141 592 162 473 408 8765 1153.6400000000 130 8765 37 27 1152.6200000000 1155.9100000000 3.2900000000 41 112 2.0000000000 1 1 1153.6400000000 108.9259259259 27 100 108.9259259259 False False 81 449 71 65 77 62 69 227 61 195 76 63 80 88 69 90 67 69 59 61 60 69 171 365 67 76 54 8766 1161.9600000000 130 8766 94 94 1161.5200000000 1162.4100000000 0.8900000000 42 9507 1.0000000000 1 1 1161.9600000000 464.3191489361 94 100 464.3191489361 False False 630 535 469 305 355 786 339 520 806 403 317 268 332 595 318 702 604 285 310 680 641 441 408 458 403 446 314 345 534 308 614 339 611 455 424 597 521 565 521 634 269 701 375 547 518 377 402 379 527 432 258 323 260 390 338 304 568 423 504 398 278 613 263 643 432 611 654 372 251 395 743 353 348 591 573 512 575 625 552 596 299 583 342 502 722 289 572 296 504 444 448 235 378 621 8767 1178.0900000000 130 8767 73 63 1175.8200000000 1179.3200000000 3.5000000000 49 116 3.0000000000 2 7 1178.0900000000 934.9259815419 63 100 804.3809523809 False False 92 63 2664 94 206 160 1563 2826 385 90 67 84 101 2475 1033 134 109 66 204 460 1775 92 2030 71 86 2068 125 1757 265 61 3020 114 2873 2647 2408 1809 136 2696 2022 1323 982 81 168 2012 98 3028 132 93 203 110 80 144 144 138 96 85 72 487 94 1202 692 209 72 8768 1182.4600000000 130 8768 88 66 1180.1900000000 1183.2500000000 3.0600000000 50 9469 1.0000000000 1 1 1182.4600000000 85.0757575757 66 100 85.0757575757 False False 72 52 87 94 142 72 65 96 65 71 68 114 68 72 110 84 73 96 78 91 57 69 95 131 107 80 75 57 80 60 69 89 112 70 66 106 81 97 60 94 137 72 94 62 78 109 89 79 107 87 71 86 67 82 93 84 86 62 119 122 106 95 88 61 72 82 8769 1188.6900000000 130 8769 16 15 1188.0900000000 1189.5000000000 1.4100000000 51 9470 1.0000000000 1 1 1188.6900000000 74.2000000000 15 33 74.2000000000 False False 72 69 70 87 76 82 66 66 64 52 134 83 57 60 75 8770 1193.0800000000 130 8770 15 13 1192.2500000000 1193.4700000000 1.2200000000 52 9467 1.0000000000 1 1 1193.0800000000 79.1538461538 13 83 79.1538461538 False False 73 59 116 63 64 101 84 69 70 74 66 85 105 8771 1197.3600000000 130 8771 94 94 1196.5900000000 1198.6700000000 2.0800000000 53 9468 1.0000000000 2 2 1197.3600000000 100.0000000000 94 100 406.8510638297 False False 449 662 509 170 196 674 364 662 738 216 441 180 315 685 247 663 559 191 400 430 540 536 342 559 448 161 179 308 359 182 417 241 670 320 451 453 567 367 783 564 323 534 241 404 358 261 410 175 498 587 251 174 258 299 295 311 722 515 446 208 217 581 424 634 336 594 512 153 278 399 676 277 166 578 532 686 442 387 348 620 311 595 161 262 639 183 457 233 393 287 413 240 284 478 8772 1200.7600000000 130 8772 14 12 1200.0000000000 1201.7100000000 1.7100000000 53 9473 1.0000000000 1 1 1200.7600000000 62.2500000000 12 50 62.2500000000 False False 63 52 50 62 70 54 56 64 53 89 72 62 8773 1204.3500000000 130 8773 33 30 1202.9300000000 1204.8000000000 1.8700000000 56 9474 1.0000000000 1 1 1204.3500000000 101.2333333333 30 100 101.2333333333 False False 77 68 66 57 277 64 64 63 51 213 59 70 58 65 66 181 67 192 56 67 58 63 58 80 212 84 82 73 78 368 8774 1208.6600000000 130 8774 12 12 1208.2100000000 1209.7300000000 1.5200000000 56 9471 1.0000000000 1 1 1208.6600000000 88.0000000000 12 100 88.0000000000 False False 52 99 69 100 142 60 65 64 147 75 122 61 8775 1211.2800000000 130 8775 7 7 1210.8500000000 1211.7200000000 0.8700000000 56 9472 1.0000000000 1 1 1211.2800000000 60.2857142857 7 33 60.2857142857 False False 50 51 58 58 80 63 62 8776 1222.0900000000 130 8776 48 39 1220.0400000000 1222.7400000000 2.7000000000 60 9477 1.0000000000 1 1 1222.0900000000 81.8461538461 39 100 81.8461538461 False False 79 112 125 74 77 69 93 141 93 62 113 61 63 65 52 97 70 60 65 60 101 84 55 61 98 77 55 79 91 106 50 60 62 79 62 181 82 80 98 8777 1225.0200000000 130 8777 10 10 1224.6600000000 1225.6200000000 0.9600000000 61 9478 1.0000000000 1 1 1225.0200000000 77.0000000000 10 33 77.0000000000 False False 71 88 65 64 63 52 176 52 62 77 8778 1237.5500000000 130 8778 27 23 1235.9000000000 1239.0600000000 3.1600000000 67 9475 1.0000000000 1 1 1237.5500000000 123.5217391304 23 100 123.5217391304 False False 59 133 257 197 66 117 72 63 110 53 65 54 141 286 69 155 84 259 69 67 152 142 171 8779 1240.9400000000 130 8779 41 34 1239.8400000000 1243.4000000000 3.5600000000 68 9476 1.0000000000 1 1 1240.9400000000 80.5882352941 34 80 80.5882352941 False False 53 95 112 56 63 78 51 80 69 65 78 60 77 82 55 64 72 92 85 61 66 113 68 80 140 85 72 76 70 72 135 145 59 111 8780 1245.2100000000 130 8780 89 66 1244.2700000000 1246.1500000000 1.8800000000 68 9480 1.0000000000 1 1 1245.2100000000 81.7878787878 66 100 81.7878787878 False False 96 67 83 62 70 94 118 71 59 97 66 62 95 103 59 89 62 71 64 72 91 68 71 73 102 105 62 68 87 84 63 131 96 81 85 67 95 79 83 97 65 95 96 83 101 93 149 64 143 108 61 59 98 68 64 71 85 83 71 74 62 65 65 71 61 95 8781 1253.3000000000 130 8781 121 94 1250.6900000000 1256.1700000000 5.4800000000 71 9481 1.0000000000 1 1 1253.3000000000 5443.0425531914 94 100 5443.0425531914 False False 3666 2242 1354 6126 6698 2538 3739 6219 2105 522 10089 13007 5682 5007 6170 1507 2395 8734 22664 3185 3616 2760 5919 7994 13866 171 259 6258 2444 4096 1543 249 1902 14566 918 2871 6589 3046 5315 1733 27354 3150 7243 2817 10047 5325 14310 116 4461 5686 6010 324 9490 10303 8157 22799 2292 6007 1707 285 6647 4061 9034 1456 1230 2143 3313 173 4706 8445 3252 6011 351 2248 1931 2318 2537 6564 1163 2713 583 3717 5735 604 3055 4270 4093 13447 3390 9471 1818 33563 8488 1469 8782 1259.3900000000 130 8782 94 94 1259.0100000000 1259.9400000000 0.9300000000 72 5975 0.7586206896 7 29 1259.3800000000 2527.7665261329 94 100 8444.1914893617 False False 7198 7924 6464 5472 5816 11224 8531 10126 11089 30926 5091 9548 4934 10444 5561 9731 9452 7142 8626 11193 8445 6646 7252 9479 8615 7537 16309 9403 6402 4776 9402 25128 6738 7704 5869 7831 5809 6360 7011 6155 10225 10600 5021 7343 6624 10353 5490 5766 8440 7310 5340 5420 5431 7866 8430 9094 8796 5924 6686 5395 5179 9982 4842 8974 6159 8649 8702 5609 4799 7881 10196 6174 5856 7727 6462 7003 7944 9962 5966 7858 18663 8275 7664 35664 11102 4771 7834 6789 6616 6088 6206 9494 6607 7140 8783 1262.6800000000 130 8783 15 11 1262.2000000000 1263.6800000000 1.4800000000 73 9479 1.0000000000 1 1 1262.6800000000 98.6363636363 11 50 98.6363636363 False False 69 121 116 86 76 73 134 105 114 89 102 8784 1267.1500000000 130 8784 9 8 1266.8000000000 1268.5800000000 1.7800000000 75 251 2.5000000000 4 4 1267.1800000000 100.0000000000 8 80 98.0000000000 False False 125 64 67 82 55 230 65 96 8785 1272.0800000000 130 8785 19 14 1271.1600000000 1273.1200000000 1.9600000000 76 270 4.0000000000 1 1 1272.0800000000 121.2142857142 14 100 121.2142857142 False False 170 165 65 53 88 97 72 87 178 252 79 181 74 136 8786 1274.7800000000 130 8786 5 5 1274.6400000000 1275.1800000000 0.5400000000 77 232 2.0000000000 1 3 1274.8200000000 131.0342252088 5 100 286.2000000000 False False 356 262 191 330 292 8787 1279.9500000000 130 8787 35 31 1278.9800000000 1281.6300000000 2.6500000000 79 9482 1.0000000000 1 1 1279.9500000000 96.5806451612 31 100 96.5806451612 False False 265 89 85 72 57 95 81 163 115 62 174 92 54 69 81 64 94 77 63 79 104 130 63 71 108 91 215 57 65 82 77 8788 1283.1600000000 130 8788 24 20 1282.4800000000 1283.9100000000 1.4300000000 80 9485 1.0000000000 1 1 1283.1600000000 70.5000000000 20 83 70.5000000000 False False 79 70 63 63 63 60 100 54 65 59 67 72 67 67 79 81 62 95 86 58 8789 1287.4600000000 130 8789 22 22 1286.6600000000 1288.1300000000 1.4700000000 83 9484 1.0000000000 1 1 1287.4600000000 110.1363636363 22 50 110.1363636363 False False 60 107 71 94 81 143 103 112 83 143 58 137 95 133 176 107 87 201 94 77 161 100 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 8790 1290.8400000000 130 8790 88 88 1290.3400000000 1291.4600000000 1.1200000000 83 239 1.0000000000 2 9 1290.8400000000 1560.0584903876 88 100 4900.5000000000 False False 4373 3344 1675 5631 2774 3735 2446 6027 3489 4778 7729 8277 5917 3602 2549 1594 3321 6408 12453 6155 4455 2019 5444 6907 17805 2605 11793 2908 1250 1441 2226 2280 10989 782 4273 10021 3039 4484 2913 19393 4688 9960 1437 10540 11989 7260 2456 4851 2312 5892 11187 9763 11414 3555 3756 703 5429 4473 7295 869 1381 1701 3989 1967 2904 8362 2779 2392 3160 2745 1842 2169 514 2567 1527 5691 2103 3572 3886 1126 3129 8492 3392 7561 1367 13480 3266 1047 8791 1296.4900000000 130 8791 34 29 1296.0000000000 1299.1500000000 3.1500000000 85 9483 1.0000000000 1 1 1296.4900000000 124.1034482758 29 100 124.1034482758 False False 153 184 211 66 176 85 63 79 159 62 162 62 218 65 151 123 88 141 148 56 89 134 388 53 89 56 110 66 162 8792 1302.1800000000 130 8792 103 88 1301.5100000000 1303.4000000000 1.8900000000 89 365 5.0000000000 1 1 1302.1800000000 644.4659090909 88 100 644.4659090909 False False 168 158 263 684 160 126 187 238 195 10034 623 713 375 200 169 79 205 630 438 268 176 93 237 266 569 5901 443 128 207 163 5108 92 568 100 192 605 130 188 138 777 208 764 142 709 672 613 98 244 189 724 659 407 440 124 260 119 433 154 677 137 121 113 124 304 309 237 195 131 158 181 82 191 145 109 4352 229 273 7070 161 196 142 365 157 625 125 538 208 105 8793 1309.8900000000 130 8793 90 88 1309.4700000000 1310.3600000000 0.8900000000 90 275 0.8750000000 11 16 1309.9300000000 147.0637644331 88 100 423.0568181818 False False 637 661 424 524 215 620 276 523 804 537 141 340 106 364 228 791 874 331 335 653 860 283 313 337 224 416 189 699 176 394 320 561 335 453 954 275 460 396 384 240 690 208 209 290 223 83 294 466 149 369 208 321 280 547 219 490 444 796 525 608 327 409 630 179 238 1008 247 604 653 638 563 269 335 746 249 657 330 535 766 147 516 199 466 142 159 203 254 688 8794 1314.9800000000 130 8794 56 53 1314.0900000000 1317.0400000000 2.9500000000 92 9486 1.0000000000 1 1 1314.9800000000 155.6981132075 53 100 155.6981132075 False False 80 110 151 71 208 284 169 59 122 65 265 164 86 53 64 327 77 216 182 344 79 249 57 236 331 76 145 209 66 57 63 286 254 143 65 364 229 84 77 224 244 278 71 109 278 74 232 123 126 117 65 62 82 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 8795 1320.3200000000 130 8795 88 88 1319.9400000000 1320.6300000000 0.6900000000 95 289 1.0000000000 7 24 1320.3000000000 661.2588910138 88 100 1801.7840909090 False False 1218 983 1093 3006 1694 2443 2238 3588 2796 774 3006 4446 1658 957 1517 2497 3120 2962 3267 1514 2523 440 2682 2768 2341 725 3379 1974 1242 956 472 650 1612 1611 2877 1867 789 2014 818 2470 951 1274 404 1457 4264 2086 690 2541 1064 2432 4126 1796 1947 1081 2073 1508 2737 2659 3340 2085 1120 623 1233 1963 2599 1658 1913 1551 973 1109 706 746 1220 1368 647 1295 1961 749 1400 881 1867 1954 787 2405 491 2292 1393 2151 8796 1333.1600000000 130 8796 30 27 1332.4200000000 1333.9800000000 1.5600000000 102 9489 1.0000000000 1 1 1333.1600000000 74.8518518518 27 80 74.8518518518 False False 76 92 62 57 61 54 68 60 103 70 65 83 63 66 75 73 64 78 131 71 64 56 112 65 70 64 118 8797 1335.6200000000 130 8797 5 5 1335.4100000000 1335.7600000000 0.3500000000 103 413 13.0000000000 1 2 1335.6400000000 344.3107854209 5 100 380.6000000000 False False 565 342 364 235 397 8798 1341.4900000000 130 8798 35 25 1340.7500000000 1342.6900000000 1.9400000000 106 9488 1.0000000000 1 1 1341.4900000000 83.1200000000 25 100 83.1200000000 False False 94 130 98 64 75 59 99 122 58 86 83 100 74 53 73 78 73 81 66 76 88 71 156 63 58 8799 1346.9200000000 130 8799 7 7 1345.8300000000 1347.5900000000 1.7600000000 110 9487 1.0000000000 1 1 1346.9200000000 96.7142857142 7 80 96.7142857142 False False 71 63 140 109 87 85 122 8800 1351.0400000000 130 8800 74 66 1348.9400000000 1351.5700000000 2.6300000000 111 5318 0.7500000000 2 8 1351.0200000000 586.0724927453 66 100 298.4696969696 False False 150 61 67 469 183 392 96 235 1214 482 762 278 403 286 215 230 136 301 602 96 187 112 109 286 164 393 151 139 171 430 401 137 407 713 1391 86 104 274 592 639 305 390 550 417 60 816 117 260 173 58 231 105 101 102 57 183 309 229 92 275 151 598 106 196 151 123 8801 1356.8100000000 130 8801 21 20 1354.8200000000 1358.2700000000 3.4500000000 114 439 0.7857142857 5 14 1355.4300000000 910.4397026522 20 100 598.1000000000 False False 3448 103 60 71 1819 83 1513 62 71 92 143 59 84 62 63 62 889 3147 58 73 8802 1361.4600000000 130 8802 22 19 1360.6600000000 1362.1000000000 1.4400000000 116 9453 1.0000000000 1 1 1361.4600000000 68.3684210526 19 50 68.3684210526 False False 92 81 68 56 63 56 65 71 61 63 67 79 68 74 56 59 97 70 53 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 8803 1370.3500000000 130 8803 45 39 1369.9300000000 1371.4500000000 1.5200000000 118 5306 0.2631578947 4 19 1370.2100000000 1063.4646984936 39 100 354.2820512820 False False 61 57 1876 962 90 61 505 56 131 464 78 244 81 345 57 86 117 622 340 64 471 318 368 132 55 398 209 2060 110 58 74 83 102 78 106 693 69 874 1262 8804 1375.8000000000 130 8804 99 88 1375.0900000000 1376.6800000000 1.5900000000 119 7791 0.5000000000 3 4 1375.8000000000 685.0388083393 88 100 260.9431818181 False False 235 262 120 398 146 265 101 241 313 252 515 273 477 132 242 284 252 362 489 198 410 113 398 249 482 211 295 316 69 145 159 242 398 225 343 403 135 280 225 521 212 302 94 446 429 628 99 240 83 282 277 336 459 281 246 231 308 284 435 177 175 84 189 104 209 246 160 255 330 161 182 145 117 483 164 202 162 473 198 117 196 261 170 298 93 312 180 272 8805 1391.1900000000 130 8805 74 74 1390.0000000000 1391.7500000000 1.7500000000 125 477 0.8400000000 18 25 1391.2200000000 135.4819236490 74 100 283.8108108108 False False 236 379 156 259 125 224 250 312 70 263 205 117 539 112 624 284 208 353 701 296 380 232 208 87 206 580 118 306 242 723 161 223 360 396 290 615 146 242 188 367 156 327 204 125 266 212 178 538 194 192 702 138 181 189 528 99 428 160 177 387 306 206 385 343 310 109 423 632 137 241 221 204 187 134 8806 1401.8200000000 130 8806 36 32 1400.8500000000 1402.5100000000 1.6600000000 128 9454 1.0000000000 1 1 1401.8200000000 85.5625000000 32 100 85.5625000000 False False 54 84 129 63 57 80 95 97 70 53 115 82 135 97 149 66 77 136 101 76 94 92 103 72 95 85 70 56 85 53 57 60 8807 1409.0300000000 130 8807 60 53 1408.5800000000 1409.7300000000 1.1500000000 131 7043 0.6666666666 2 3 1409.0800000000 145.6925348079 53 100 89.6792452830 False False 65 66 79 171 114 82 110 72 56 87 64 81 70 68 151 86 76 111 77 87 82 66 59 76 108 64 150 64 123 107 72 55 84 68 75 135 86 67 147 107 93 98 136 58 73 144 126 91 61 65 71 78 91 8808 1411.9200000000 130 8808 72 72 1411.4300000000 1412.2800000000 0.8500000000 132 526 13.0000000000 1 1 1411.9200000000 319.0972222222 72 100 319.0972222222 False False 283 555 204 250 136 201 296 305 418 160 180 485 174 506 211 221 283 751 405 419 179 298 321 611 145 314 271 914 272 264 415 480 380 502 122 252 234 436 290 323 252 72 136 328 244 256 622 138 212 639 290 158 217 497 135 387 168 215 468 385 223 340 388 344 384 601 278 205 331 198 245 153 8809 1418.6800000000 130 8809 88 88 1417.4000000000 1419.2700000000 1.8700000000 135 9455 1.0000000000 1 1 1418.6800000000 252.0227272727 88 100 252.0227272727 False False 121 141 122 244 254 90 408 124 105 1005 349 635 292 212 206 123 204 478 366 99 62 259 131 150 172 470 654 279 61 351 216 565 120 116 82 163 94 102 63 143 111 209 214 143 297 221 477 184 160 300 363 321 200 277 425 89 144 159 401 283 319 170 199 159 380 418 264 113 272 417 96 78 165 139 127 80 595 435 824 342 82 272 142 325 217 365 265 109 8810 1422.0000000000 130 8810 88 88 1421.5800000000 1423.5600000000 1.9800000000 136 515 0.8333333333 2 18 1421.9600000000 2186.7200713507 88 100 5910.8636363636 False False 7038 7200 4643 4239 2577 11387 836 9935 10740 3070 3283 2100 2778 4470 4404 4617 5824 1535 4291 11762 10500 2476 9688 7776 8772 1990 5767 8469 563 3141 1723 6219 12814 2748 11083 10033 6597 9309 9046 14858 9171 5826 3538 10023 6286 4939 3939 6066 2674 3810 9142 5030 3009 11131 7404 4233 4101 11475 4173 3632 3232 5821 11375 892 4007 9299 3586 8353 6775 10789 5333 5340 2877 7399 1466 10393 437 2786 13360 683 8373 3795 6136 3302 3048 3423 3886 4087 8811 1428.5600000000 130 8811 101 90 1428.1000000000 1429.6800000000 1.5800000000 138 9456 1.0000000000 1 1 1428.5600000000 158.9111111111 90 100 158.9111111111 False False 95 131 90 193 134 149 195 179 146 336 203 304 149 153 135 75 174 180 229 80 58 132 205 208 240 220 241 127 140 180 91 168 97 173 196 84 195 83 253 158 169 110 189 279 200 228 101 99 148 210 198 216 215 271 102 171 131 228 178 152 112 70 63 88 160 191 153 159 104 224 109 65 66 119 63 110 276 117 189 336 130 139 78 176 89 177 102 203 162 98 8812 1436.5900000000 130 8812 5 5 1436.2000000000 1436.6400000000 0.4400000000 141 7038 8.0000000000 1 1 1436.5900000000 832.8000000000 5 100 832.8000000000 False False 408 147 152 3105 352 8813 1440.2000000000 130 8813 5 5 1440.0900000000 1440.2800000000 0.1900000000 143 9457 1.0000000000 1 1 1440.2000000000 150.0000000000 5 100 150.0000000000 False False 171 198 61 120 200 8814 1442.1800000000 130 8814 44 38 1441.3500000000 1442.6700000000 1.3200000000 143 9458 1.0000000000 1 1 1442.1800000000 68.5789473684 38 100 68.5789473684 False False 62 71 65 62 68 61 88 60 70 54 77 60 63 52 86 54 65 87 87 63 60 71 59 82 64 84 55 64 83 61 86 59 82 70 56 77 69 69 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 8815 1445.7400000000 130 8815 5 5 1445.4100000000 1445.7400000000 0.3300000000 144 497 0.8684210526 7 38 1445.6500000000 1420.3638628580 5 100 3809.2000000000 False False 2074 965 966 13188 1853 8816 1452.4000000000 130 8816 64 60 1452.0200000000 1452.8800000000 0.8600000000 147 9459 1.0000000000 1 1 1452.4000000000 111.1500000000 60 100 111.1500000000 False False 171 87 73 60 183 184 86 121 109 158 202 57 94 95 81 137 113 81 84 159 99 127 80 188 81 104 114 226 210 121 80 76 86 151 171 86 248 78 55 123 112 65 84 75 74 106 91 98 64 69 72 120 61 61 65 113 216 63 123 98 8817 1455.5400000000 130 8817 94 94 1454.9100000000 1455.9900000000 1.0800000000 149 6241 5.0000000000 1 2 1455.5600000000 181.9743475436 94 100 701.6489361702 False False 575 513 581 898 729 819 836 765 828 1116 906 1342 848 558 750 480 550 957 1003 532 459 539 654 776 956 730 859 1151 468 661 543 667 542 787 399 445 983 410 716 384 1112 581 807 529 866 1308 931 719 481 661 694 591 892 1002 868 1110 595 642 482 647 895 473 977 449 536 431 329 608 772 887 680 841 660 681 408 503 534 428 322 465 987 544 817 1116 580 675 398 731 435 843 520 884 879 434 8818 1461.6800000000 130 8818 91 87 1461.0000000000 1464.1800000000 3.1800000000 150 9460 1.0000000000 1 1 1461.6800000000 1696.2873563218 87 100 1696.2873563218 False False 1127 2444 7764 2493 2442 8753 179 1626 9175 222 977 1659 1145 1864 3532 127 1570 1977 783 946 1408 1516 958 955 3351 171 2148 1842 93 2177 128 888 2104 88 2215 2037 1050 1347 2026 2635 1658 1815 1165 1923 1162 733 1337 1251 2020 1671 1961 1644 1349 1932 1238 78 1560 1530 2027 251 3400 555 1820 158 2922 1423 2826 5538 1970 1125 666 766 1149 204 1362 117 233 970 79 1326 1463 965 639 964 1455 5079 156 8819 1466.1800000000 130 8819 81 80 1465.8700000000 1466.7500000000 0.8800000000 151 543 3.0000000000 1 1 1466.1800000000 588.0125000000 80 100 588.0125000000 False False 967 1275 404 308 166 279 131 664 66 209 106 292 196 699 1023 264 307 947 976 249 465 383 143 151 892 1225 2082 340 492 1216 176 611 439 618 191 1140 139 217 395 86 391 1077 65 143 241 244 263 776 275 495 176 760 316 406 1458 692 1008 74 168 1470 82 1609 1554 1052 990 548 214 4867 1033 160 1155 65 364 140 606 92 218 219 118 528 8820 1469.8400000000 130 8820 11 5 1468.5000000000 1470.6600000000 2.1600000000 153 9461 1.0000000000 1 1 1469.8400000000 155.0000000000 5 100 155.0000000000 False False 130 83 123 87 352 8821 1477.2900000000 130 8821 87 86 1476.5800000000 1478.2500000000 1.6700000000 156 736 0.8803418803 78 117 1477.3100000000 422.8079074314 86 100 1078.5581395348 False False 2321 1368 1294 649 278 2698 1326 2067 450 811 331 191 3278 271 1104 1191 341 682 2992 1337 2290 912 834 426 286 878 1298 1131 271 1417 735 667 1737 807 2000 1293 920 526 1233 307 1425 628 978 459 2361 1041 198 327 1572 743 621 1241 734 703 421 1274 515 885 936 1051 1270 73 264 3528 414 1902 1062 1801 1658 1911 443 1865 317 2508 105 447 2840 64 1425 543 2014 698 1095 381 294 773 8822 1482.9200000000 130 8822 5 5 1482.6800000000 1483.0700000000 0.3900000000 158 795 0.7058823529 24 34 1482.7800000000 243.5868159120 5 100 307.8000000000 False False 355 296 183 289 416 8823 1486.4500000000 130 8823 5 5 1486.0000000000 1486.6400000000 0.6400000000 159 9462 1.0000000000 1 1 1486.4500000000 63.2000000000 5 50 63.2000000000 False False 67 65 64 56 64 8824 1492.3200000000 130 8824 10 9 1490.8600000000 1493.4600000000 2.6000000000 160 9463 1.0000000000 1 1 1492.3200000000 69.7777777777 9 67 69.7777777777 False False 71 67 100 50 109 53 52 57 69 8825 1501.0800000000 130 8825 97 55 1499.3900000000 1502.7300000000 3.3400000000 162 6501 5.0000000000 1 1 1501.0800000000 353.1636363636 55 100 353.1636363636 False False 78 65 308 67 115 998 93 1062 101 65 65 93 60 790 103 70 1380 1230 90 86 89 248 403 65 87 74 610 95 569 621 1012 610 81 91 55 1078 178 2234 71 86 103 117 66 105 89 160 54 84 91 85 75 470 1347 1224 78 8826 1506.1500000000 130 8826 17 17 1504.5000000000 1506.6800000000 2.1800000000 164 9464 1.0000000000 1 1 1506.1500000000 589.3529411764 17 100 589.3529411764 False False 96 80 2500 63 57 86 52 1360 1317 82 81 82 96 81 1002 2925 59 8827 1509.4100000000 130 8827 41 40 1508.8800000000 1509.9300000000 1.0500000000 165 638 11.0000000000 1 1 1509.4100000000 375.3250000000 40 100 375.3250000000 False False 68 100 502 688 200 575 107 153 1466 475 60 225 776 94 156 82 782 899 81 1002 481 740 69 864 154 996 71 65 81 69 59 60 68 117 80 130 710 945 665 98 8828 1514.7300000000 130 8828 12 9 1513.5300000000 1515.9800000000 2.4500000000 166 9466 1.0000000000 1 1 1514.7300000000 213.2222222222 9 100 213.2222222222 False False 585 79 415 62 230 94 55 139 260 8829 1520.8400000000 130 8829 80 62 1518.0400000000 1522.6300000000 4.5900000000 170 9465 1.0000000000 1 1 1520.8400000000 703.1612903225 62 100 703.1612903225 False False 72 98 92 122 74 86 108 1070 1646 101 89 142 3363 84 118 53 1872 121 4011 367 223 62 171 181 258 5697 70 95 945 5125 1149 106 148 3309 1022 4573 178 62 125 99 89 372 135 72 136 436 69 141 163 76 126 79 240 119 339 162 240 865 600 124 1664 62 8830 1524.1500000000 130 8830 76 76 1523.6800000000 1525.0100000000 1.3300000000 170 694 6.0000000000 1 1 1524.1500000000 2076.8157894736 76 100 2076.8157894736 False False 1050 774 1118 179 1012 1519 943 505 755 34484 1400 176 171 1600 296 1163 550 54 953 485 545 1786 753 1689 517 18610 1965 129 659 13542 558 525 627 438 986 155 1530 393 851 563 70 1357 175 837 1488 397 511 838 655 217 751 148 95 578 478 486 333 2064 1755 192 611 278 885 820 11635 501 333 28967 264 289 128 648 475 413 1366 792 8831 1528.3100000000 130 8831 86 86 1527.9200000000 1528.8000000000 0.8800000000 171 859 0.4705882352 1 17 1528.3600000000 1844.1709716047 86 100 3909.3023255814 False False 4956 5581 2347 3859 1660 5530 1243 5193 6152 4459 3762 2427 4314 2164 2724 4633 2894 4495 7233 6867 2323 3891 4124 6570 6781 4281 526 1771 173 3151 6653 1686 5321 5468 3673 3676 4356 10444 6650 3846 2242 6393 8204 4272 3200 3460 1494 3280 8010 3691 4052 5440 2792 2330 3536 7370 4196 1925 2287 2265 6377 925 2499 8097 2113 5118 5079 4146 3255 4022 1184 5217 104 5444 917 166 7244 673 4753 2938 3372 3606 1951 3967 2450 2287 8832 1538.7700000000 130 8832 74 59 1533.5200000000 1539.5000000000 5.9800000000 174 9555 1.0000000000 1 1 1538.7700000000 98.3050847457 59 100 98.3050847457 False False 60 70 68 67 165 114 78 68 73 71 61 63 132 91 125 123 85 406 105 82 88 60 110 75 73 89 77 65 60 63 100 67 120 66 75 109 72 154 59 83 111 216 84 92 71 99 63 66 159 83 139 66 178 60 95 83 152 67 144 8833 1542.0500000000 130 8833 9 9 1541.6500000000 1543.0500000000 1.4000000000 177 6754 1.0000000000 2 3 1541.8500000000 436.7931256164 9 100 566.0000000000 False False 1360 321 690 564 287 169 105 375 1223 8834 1545.2200000000 130 8834 88 88 1544.9100000000 1545.4800000000 0.5700000000 179 892 1.0000000000 5 32 1545.1800000000 846.3271059381 88 100 2237.9545454545 False False 3179 3368 1344 2226 802 2272 587 2298 3510 8610 851 1584 1026 1209 1166 2487 2393 1746 1941 3743 3164 660 1942 1876 2008 7124 1208 2793 257 1421 4444 3029 2695 1756 2197 1897 1976 1870 1679 2796 2681 1689 763 2751 995 564 1461 2095 463 1373 1218 1691 1838 2155 939 1730 1137 2712 2044 1350 2055 1362 2811 371 982 5936 660 3434 3705 2539 3306 2050 873 6236 5957 4006 682 9411 4415 467 1285 1012 2143 910 849 1684 1079 1937 8835 1549.8100000000 130 8835 5 5 1549.7400000000 1550.0200000000 0.2800000000 181 7341 3.5000000000 1 2 1549.4700000000 103.5966809879 5 100 165.6000000000 False False 224 133 175 98 198 8836 1554.2000000000 130 8836 88 88 1553.3900000000 1554.6100000000 1.2200000000 184 820 0.9285714285 2 14 1554.1800000000 1101.4231825436 88 100 2739.1931818181 False False 2108 2448 1194 4785 1959 1122 599 2622 2072 4058 4067 5337 2063 2953 914 877 3085 6094 4189 2999 3108 1940 3833 1874 2944 3406 3297 3166 1603 2203 2157 1230 5037 92 3383 2562 3076 2046 1472 4512 3077 2709 2590 7129 2164 1691 3063 3548 1644 2842 6132 3154 3575 2245 2942 1139 3172 1672 4196 1014 2854 2358 4039 1046 1863 2629 1872 2320 3733 2255 2676 4722 872 2954 2900 2049 1484 3955 3076 1128 957 4178 2512 5505 1790 4397 1068 1673 8837 1561.8200000000 130 8837 112 82 1557.7200000000 1564.2300000000 6.5100000000 187 9554 1.0000000000 1 1 1561.8200000000 151.0609756097 82 100 151.0609756097 False False 111 104 91 100 71 226 160 133 150 194 170 180 111 138 134 172 128 74 248 158 178 66 91 146 172 217 205 64 69 517 175 81 140 157 83 86 86 206 297 62 93 265 138 83 57 114 72 214 512 314 96 78 121 96 175 171 87 68 116 139 129 253 231 175 92 116 55 123 85 360 125 94 214 179 112 114 203 112 80 218 185 172 8838 1567.9700000000 130 8838 28 26 1567.4200000000 1568.5300000000 1.1100000000 189 837 0.4375000000 16 16 1568.0400000000 100.0000000000 26 100 115.2307692307 False False 109 121 85 94 194 67 154 82 84 160 108 132 69 135 130 109 62 239 75 80 176 73 110 61 95 192 8839 1571.6000000000 130 8839 94 88 1570.5500000000 1573.6600000000 3.1100000000 191 1087 8.6666666666 3 3 1571.6000000000 100.0000000000 88 100 486.6250000000 False False 208 305 618 336 635 832 444 638 1239 2318 437 322 646 148 677 110 138 321 1408 485 240 200 660 668 462 1090 618 191 326 357 1289 161 504 73 178 578 198 253 184 730 263 451 112 376 629 448 116 462 664 265 650 1109 937 229 268 161 254 281 394 187 310 107 204 695 658 668 388 709 205 182 168 89 122 214 1064 474 587 2007 329 366 214 910 298 261 105 1099 822 87 8840 1579.7200000000 130 8840 15 13 1578.6000000000 1580.8800000000 2.2800000000 194 8844 0.3333333333 1 6 1579.4000000000 128.1158220345 13 100 108.3076923076 False False 214 135 166 73 91 64 57 87 95 113 164 66 83 8841 1583.6600000000 130 8841 28 23 1583.0300000000 1584.2300000000 1.2000000000 197 1030 0.5000000000 3 8 1583.6100000000 153.8493640619 23 100 93.6086956521 False False 101 86 104 126 55 128 102 79 151 92 86 143 97 63 101 57 145 86 103 55 74 54 65 8842 1588.1200000000 130 8842 64 53 1587.3200000000 1588.9500000000 1.6300000000 200 7653 0.5000000000 1 4 1588.1100000000 134.5705598422 53 100 126.7169811320 False False 98 132 86 138 91 120 163 161 104 131 71 76 68 239 173 64 135 189 190 72 106 80 67 222 229 59 116 74 85 219 188 186 108 73 92 120 194 74 141 97 84 133 150 151 164 65 173 125 131 67 248 125 69 8843 1594.2800000000 130 8843 26 17 1593.1500000000 1595.1400000000 1.9900000000 204 7753 0.2857142857 4 7 1594.1700000000 128.4235563832 17 100 96.8235294117 False False 77 114 86 62 130 112 85 78 99 73 94 109 96 114 154 78 85 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 8844 1601.9300000000 130 8844 89 87 1600.9700000000 1604.8300000000 3.8600000000 206 932 0.6923076923 3 13 1601.7900000000 7339.8026427217 87 100 4325.8390804597 False False 2305 1609 450 1147 497 1941 1198 3744 446 708 15793 639 15056 5076 1125 354 790 280 18894 2235 1769 2162 2567 7059 16364 578 20844 809 353 347 1454 6316 179 1765 8398 1179 4021 1508 25119 1749 4649 1578 9126 25544 14839 2411 1575 675 1211 22285 12177 22428 1852 2562 1051 1121 2253 1338 210 142 569 1767 1873 681 7356 1144 430 1500 1438 879 1927 250 993 325 2723 137 700 4121 1252 1667 7776 1387 11286 1159 13199 1219 736 8845 1608.2800000000 130 8845 5 5 1607.9200000000 1608.5700000000 0.6500000000 208 921 2.1666666666 2 6 1608.2700000000 249.1552593462 5 100 717.2000000000 False False 881 1479 548 300 378 8846 1613.7000000000 130 8846 95 84 1611.8300000000 1615.5800000000 3.7500000000 210 9553 1.0000000000 1 1 1613.7000000000 774.8690476190 84 100 774.8690476190 False False 1030 406 96 567 423 162 249 317 225 2190 178 1588 533 767 141 78 138 2072 1003 175 413 1058 220 2704 383 2330 474 194 134 86 1552 114 917 2631 713 731 320 2181 131 2484 228 2498 2576 2972 489 265 281 307 3077 1627 2219 538 574 136 384 123 854 124 76 183 324 201 1374 502 84 261 228 144 143 70 147 1318 90 269 151 152 395 1684 585 2793 142 1881 379 133 8847 1619.1100000000 130 8847 73 69 1618.2700000000 1619.7300000000 1.4600000000 215 9031 0.6666666666 1 3 1619.1100000000 906.3948176293 69 100 285.3623188405 False False 228 180 477 93 171 308 610 494 265 56 212 436 743 323 196 192 290 185 629 492 187 88 92 432 266 315 161 137 140 735 206 310 179 606 549 313 151 157 59 448 613 499 662 179 175 532 131 544 82 94 177 121 312 86 64 187 154 163 178 103 255 189 112 467 172 266 97 826 139 8848 1628.7200000000 130 8848 74 60 1626.3700000000 1630.0800000000 3.7100000000 220 1283 19.6666666666 1 3 1629.2700000000 434.0464343981 60 100 748.6333333333 False False 1190 62 64 115 277 222 105 1815 72 2024 1002 251 61 2613 2078 64 676 62 199 2510 133 84 85 89 252 914 93 97 71 60 448 2852 1496 547 109 2983 2010 2094 72 238 72 267 212 2873 76 62 168 599 150 149 2139 87 93 123 1849 1124 1072 425 2833 356 8849 1635.3400000000 130 8849 12 12 1632.9900000000 1636.4200000000 3.4300000000 222 9563 1.0000000000 1 1 1635.3400000000 2050.0833333333 12 100 2050.0833333333 False False 5986 60 59 3867 70 3905 92 81 78 88 2398 7917 8850 1639.3900000000 130 8850 5 5 1639.3000000000 1639.6100000000 0.3100000000 225 7091 0.6666666666 1 3 1639.7900000000 548.2115412494 5 100 742.2000000000 False False 1244 816 594 322 735 8851 1641.2600000000 130 8851 8 8 1640.7000000000 1642.0800000000 1.3800000000 227 9562 1.0000000000 1 1 1641.2600000000 453.3750000000 8 80 453.3750000000 False False 1441 782 64 56 59 66 210 949 8852 1645.4100000000 130 8852 89 87 1644.9800000000 1646.0700000000 1.0900000000 228 1345 0.9473684210 1 19 1645.4300000000 1375.3167039260 87 100 3575.1839080459 False False 3060 2918 612 13108 951 516 208 1931 555 482 5708 5343 15205 2633 1646 113 2532 6435 8006 2031 2389 2386 2269 1592 9650 100 4852 2726 493 620 101 1231 5041 4244 8907 2090 2098 2434 5787 1447 6591 1892 13204 4638 5326 1623 1368 1614 20015 5766 6091 4883 4292 2320 163 19032 1795 22693 176 481 1202 1927 464 1524 2327 1625 1102 3783 1989 1232 2319 135 1186 155 2618 223 279 1143 280 1847 7200 2906 3374 1881 6972 2549 386 8853 1650.2800000000 130 8853 16 12 1648.3600000000 1650.9500000000 2.5900000000 230 9561 1.0000000000 1 1 1650.2800000000 69.0000000000 12 50 69.0000000000 False False 66 64 73 68 72 50 65 95 55 62 83 75 8854 1663.8700000000 130 8854 5 5 1663.5700000000 1664.2900000000 0.7200000000 236 1145 0.7777777777 28 63 1663.6800000000 1657.0203673567 5 100 2668.6000000000 False False 3520 2162 1642 2443 3576 8855 1666.9200000000 130 8855 74 74 1666.2500000000 1669.5200000000 3.2700000000 236 1137 0.5625000000 10 48 1666.8900000000 13693.8596078804 74 100 5395.6216216216 False False 1794 1251 277 387 382 346 681 1925 21121 58 28948 2198 1486 76 13508 601 585 2386 2993 3826 21820 28643 697 236 658 6270 1812 14803 733 3181 1653 15378 243 12629 960 11733 31541 31031 1747 1366 672 268 25459 9153 28190 1638 2738 389 244 614 866 103 668 1897 228 2267 789 92 1247 799 277 513 514 2817 1207 1042 1419 8176 874 18378 1067 11522 989 197 8856 1672.2400000000 130 8856 48 43 1671.6200000000 1673.3300000000 1.7100000000 237 9559 1.0000000000 1 1 1672.2400000000 85.6976744186 43 100 85.6976744186 False False 98 100 93 103 102 141 115 65 79 155 95 65 58 61 64 65 70 65 115 83 69 79 88 71 102 62 82 78 56 70 103 117 96 102 88 101 111 72 56 120 52 54 64 8857 1678.8400000000 130 8857 7 7 1678.6900000000 1678.9900000000 0.3000000000 241 9560 1.0000000000 1 1 1678.8400000000 243.0000000000 7 100 243.0000000000 False False 307 343 186 69 58 315 423 8858 1682.9700000000 130 8858 86 73 1681.1100000000 1683.6800000000 2.5700000000 242 9557 1.0000000000 1 1 1682.9700000000 141.1369863013 73 100 141.1369863013 False False 91 149 104 102 85 95 145 172 176 171 164 124 79 84 161 203 228 175 112 152 166 215 275 188 92 222 89 157 186 91 90 101 306 179 54 143 230 197 65 128 84 318 168 114 117 123 69 112 201 170 101 61 113 88 153 252 142 125 95 66 60 109 164 139 131 68 133 167 159 83 237 116 119 8859 1691.9300000000 130 8859 45 38 1690.2800000000 1692.6000000000 2.3200000000 244 9558 1.0000000000 1 1 1691.9300000000 104.6052631578 38 100 104.6052631578 False False 59 63 60 244 86 50 84 73 67 137 94 77 130 95 226 145 108 79 181 116 75 70 106 258 169 65 59 60 95 115 67 63 117 60 117 83 158 64 8860 1696.5400000000 130 8860 11 9 1695.5000000000 1697.6500000000 2.1500000000 246 9556 1.0000000000 1 1 1696.5400000000 91.7777777777 9 67 91.7777777777 False False 102 115 59 119 87 65 55 154 70 8861 1700.5900000000 130 8861 68 56 1699.5800000000 1701.9500000000 2.3700000000 248 1574 5.0000000000 1 1 1700.5900000000 173.0000000000 56 100 173.0000000000 False False 58 98 149 941 190 99 71 69 91 129 88 101 86 88 897 76 95 140 57 611 95 79 65 75 67 66 128 154 208 77 72 109 94 65 86 74 86 67 70 67 63 70 258 95 108 75 68 687 260 1141 259 90 63 238 81 194 8862 1704.5000000000 130 8862 5 5 1704.2000000000 1704.6300000000 0.4300000000 250 8921 2.0000000000 1 1 1704.5000000000 119.4000000000 5 50 119.4000000000 False False 98 57 105 189 148 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 8863 1709.8500000000 130 8863 94 94 1709.4300000000 1710.4800000000 1.0500000000 251 1469 0.9791666666 19 48 1709.8600000000 584.1621393462 94 100 1466.0531914893 False True 1238 1811 1567 1579 1281 2011 2257 2202 2504 401 1975 2462 2120 1221 1241 624 997 2006 3118 2522 1839 900 1998 2008 2282 300 297 2836 1413 1328 765 202 1251 1963 1082 1331 1866 1135 1227 1379 3126 1212 1806 554 1562 2782 1899 179 799 1781 1335 174 1850 2611 1969 1757 1594 1404 835 92 1589 1795 2056 867 998 584 1184 184 1571 1911 3095 711 117 1811 1522 1131 1064 780 384 1638 307 2399 1886 423 2037 1171 1621 2096 1460 1253 593 3096 1580 1035 8864 1713.6000000000 130 8864 5 5 1713.5400000000 1713.7300000000 0.1900000000 252 1495 0.8181818181 7 33 1713.5800000000 738.5995283222 5 100 934.2000000000 False False 1094 801 636 862 1278 8865 1716.1900000000 130 8865 7 5 1715.9000000000 1716.6800000000 0.7800000000 254 9550 1.0000000000 1 1 1716.1900000000 94.0000000000 5 50 94.0000000000 False False 132 111 95 79 53 8866 1722.3200000000 130 8866 79 62 1721.1200000000 1723.5200000000 2.4000000000 256 1456 28.0000000000 1 1 1722.3200000000 1518.9516129032 62 100 1518.9516129032 False False 99 105 149 129 76 30321 77 105 316 65 89 109 91 91 215 79 67 54 118 67 254 13725 153 78 10983 51 141 131 156 91 83 210 79 140 335 140 107 81 325 173 192 309 131 107 75 279 58 328 83 60 89 72 131 111 8680 86 22648 82 351 207 137 101 8867 1726.7800000000 130 8867 23 21 1726.2500000000 1727.8000000000 1.5500000000 257 6400 2.0000000000 1 1 1726.7800000000 107.7142857142 21 100 107.7142857142 False False 87 204 82 93 74 56 93 64 210 80 151 64 58 77 79 104 60 71 224 278 53 8868 1733.3700000000 130 8868 65 51 1732.6800000000 1735.2200000000 2.5400000000 259 1825 20.0000000000 1 1 1733.3700000000 1296.7254901960 51 100 1296.7254901960 False False 286 90 65 90 14076 200 175 113 87 340 378 96 201 9127 372 10466 90 197 70 153 267 54 76 293 107 261 248 258 283 169 70 261 311 254 126 74 147 431 101 64 93 71 8021 308 15931 155 220 216 247 278 66 8869 1738.4000000000 130 8869 76 71 1737.9500000000 1739.5000000000 1.5500000000 260 9548 1.0000000000 1 1 1738.4000000000 200.3943661971 71 100 200.3943661971 False False 69 71 96 308 113 123 131 208 166 804 832 177 68 66 374 278 209 323 92 236 214 206 244 137 79 143 213 97 85 152 75 91 105 299 197 89 101 941 788 74 148 95 419 266 211 180 56 128 66 291 300 234 110 99 226 104 85 88 175 51 117 206 149 207 88 99 212 117 226 292 109 8870 1743.0600000000 130 8870 5 5 1743.0200000000 1743.1700000000 0.1500000000 262 1717 0.8333333333 6 24 1743.0400000000 356.3128367024 5 100 701.0000000000 False False 1372 638 382 306 807 8871 1744.7200000000 130 8871 5 5 1744.6100000000 1744.8800000000 0.2700000000 263 9549 1.0000000000 1 1 1744.7200000000 73.0000000000 5 50 73.0000000000 False False 54 72 106 70 63 8872 1747.7500000000 130 8872 101 87 1747.2900000000 1749.1100000000 1.8200000000 265 1768 2.0000000000 1 1 1747.7500000000 384.0459770114 87 100 384.0459770114 False False 274 226 97 174 137 256 298 339 192 3512 155 243 372 184 202 306 221 242 499 269 220 106 315 302 443 2269 374 177 139 136 1869 136 400 156 266 295 186 265 127 497 297 294 110 669 304 147 174 229 265 175 465 468 686 250 291 214 132 207 242 173 142 88 333 143 352 267 187 210 252 205 109 113 141 185 1233 109 311 3911 184 114 209 346 167 223 595 352 263 8873 1750.1000000000 130 8873 5 5 1749.9900000000 1750.2800000000 0.2900000000 265 1727 0.3000000000 1 20 1747.9600000000 2084.9611709494 5 100 2531.2000000000 False False 3555 2459 1894 1409 3339 8874 1754.9400000000 130 8874 137 87 1753.9900000000 1758.4300000000 4.4400000000 269 9547 1.0000000000 1 1 1754.9400000000 367.2643678160 87 100 367.2643678160 False False 735 406 373 438 229 654 590 240 591 322 684 171 353 275 751 233 689 488 615 152 317 307 144 307 206 208 306 307 354 421 225 352 206 492 369 309 451 572 205 214 528 125 84 79 334 281 286 211 217 578 225 596 390 154 381 417 205 394 380 393 274 578 134 431 284 602 456 107 457 369 512 325 329 386 461 464 549 582 341 172 371 330 404 224 453 317 521 8875 1766.7900000000 130 8875 39 35 1765.5900000000 1767.8200000000 2.2300000000 272 9546 1.0000000000 1 1 1766.7900000000 147.7428571428 35 100 147.7428571428 False False 58 95 221 180 78 94 75 178 239 323 73 150 165 84 170 200 161 498 403 64 297 69 166 81 63 67 125 63 75 88 102 87 148 115 116 8876 1777.0000000000 130 8876 41 32 1776.4300000000 1778.1300000000 1.7000000000 276 1656 6.0000000000 1 1 1777.0000000000 298.5625000000 32 100 298.5625000000 False False 61 58 80 81 2267 107 61 97 64 93 1170 995 88 70 105 144 65 59 68 129 64 54 57 78 68 1242 90 1681 72 137 89 60 8877 1785.1800000000 130 8877 20 20 1784.1400000000 1785.7900000000 1.6500000000 278 1671 4.0000000000 1 1 1785.1800000000 105.5000000000 20 67 105.5000000000 False False 61 65 165 314 106 65 55 100 243 120 188 61 59 86 65 53 52 63 120 69 8878 1790.0700000000 130 8878 93 85 1789.3200000000 1791.9100000000 2.5900000000 280 2221 44.0000000000 1 1 1790.0700000000 1951.1176470588 85 100 1951.1176470588 False False 73 295 223 148 211 262 117 285 370 39836 288 212 117 207 161 82 86 170 170 171 220 159 258 207 209 25675 479 144 93 24108 135 240 67 154 209 78 86 131 351 139 178 97 163 473 295 122 207 179 108 529 150 74 150 165 78 151 183 145 60 165 56 142 75 212 217 95 353 157 90 137 103 185 23430 149 103 38695 179 131 163 107 134 105 204 255 70 8879 1793.4200000000 130 8879 8 7 1792.9300000000 1793.7900000000 0.8600000000 280 9545 1.0000000000 1 1 1793.4200000000 206.2857142857 7 67 206.2857142857 False False 283 246 87 306 110 95 317 8880 1800.1100000000 130 8880 7 7 1799.9000000000 1800.2200000000 0.3200000000 283 2157 2.8000000000 2 5 1800.1100000000 211.9472759852 7 67 285.5714285714 False False 418 207 85 659 328 62 240 8881 1804.5400000000 130 8881 88 88 1803.2300000000 1805.9700000000 2.7400000000 284 2051 0.8278688524 47 122 1804.6200000000 1859.4168851220 88 100 5980.6022727272 False False 10876 11701 4573 13432 2103 8773 1138 3837 7365 1759 2096 9497 1200 6167 1668 6859 14754 11141 1866 13497 12035 5775 5004 2352 3963 1351 1676 9148 1592 4618 1166 9412 5295 5518 13528 5500 8173 3202 9557 4286 12142 2341 3449 5059 3209 1575 5422 3961 1979 9802 3789 1529 1875 12533 3193 5696 10789 12764 10517 5463 2549 4675 11517 989 2255 15886 1850 8773 11606 8404 6585 4911 3326 10058 965 12088 1920 2361 13225 654 11715 1466 9329 1811 3531 1228 1635 6441 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8882 1813.6200000000 130 8882 88 88 1811.9800000000 1814.3000000000 2.3200000000 287 1851 0.5865384615 16 104 1813.6900000000 3109.1358343158 88 100 18888.7613636364 False False 14235 10344 9827 32695 33486 17549 33348 21551 19903 1839 23323 31017 25034 16363 31510 1798 24408 31970 22235 24554 29163 12323 22880 21710 23031 1809 21541 21967 30674 7001 1014 12840 24975 1001 30819 31726 8725 25437 10097 21021 12462 23002 6933 24834 21501 21989 14415 25524 32317 35643 20478 21435 20976 13336 29762 1138 35789 28910 27716 1416 4566 5916 12820 36058 32249 24215 31372 12100 10142 15514 9837 11014 655 12537 514 15266 34535 1806 15997 29938 25298 22302 15354 23025 8051 20115 23516 1180 8883 1818.5100000000 130 8883 41 39 1817.2200000000 1820.8900000000 3.6700000000 287 1898 18.0000000000 1 1 1818.5100000000 4612.9743589743 39 100 4612.9743589743 False False 80 61 10892 108 217 75 131 74 15513 132 170 10058 201 18382 68 73 94 60 17046 54 20383 13245 52 18596 16719 19250 104 226 65 115 107 92 68 175 112 133 100 72 16803 8884 1826.5000000000 130 8884 33 25 1825.0800000000 1827.8000000000 2.7200000000 291 9552 1.0000000000 1 1 1826.5000000000 85.9600000000 25 67 85.9600000000 False False 85 57 124 56 82 51 113 54 74 99 86 214 74 94 63 141 52 107 109 68 77 71 66 75 57 8885 1835.7500000000 130 8885 5 5 1835.6800000000 1835.8200000000 0.1400000000 294 1828 0.5384615384 1 13 1835.6800000000 2216.1303956068 5 100 3124.8000000000 False False 4683 3141 2373 1053 4374 8886 1840.0500000000 130 8886 91 88 1839.5000000000 1841.1900000000 1.6900000000 296 2619 2.5000000000 2 8 1840.2100000000 894.0932144436 88 100 551.0340909090 False False 267 412 511 600 363 555 934 833 599 1367 296 891 741 452 200 306 537 636 721 614 643 275 527 519 857 540 951 614 530 294 390 223 813 361 837 1393 263 334 433 2144 312 946 170 498 546 362 123 750 449 354 1241 851 569 506 289 405 614 739 1567 349 114 159 324 559 613 839 159 404 232 415 145 80 162 291 180 475 509 832 584 307 784 1145 290 113 112 1513 439 296 8887 1848.3000000000 130 8887 6 6 1847.7700000000 1849.1700000000 1.4000000000 301 2500 0.7187500000 4 32 1848.2400000000 3178.3402304124 6 100 3927.6666666666 False False 8871 2416 2784 219 1795 7481 8888 1851.1900000000 130 8888 87 86 1850.2200000000 1851.8600000000 1.6400000000 301 2496 3.4166666666 1 12 1851.2900000000 16040.8503870394 86 100 2547.6627906976 False False 3919 915 653 321 430 1510 314 1424 1031 545 140 4017 769 554 526 317 147 11177 7075 263 658 1605 880 5378 1617 3518 258 145 834 91 528 18468 359 314 16091 2825 950 536 18540 599 12528 330 14788 1184 473 582 1462 299 55 3182 12861 6715 702 793 592 170 443 563 512 501 370 747 331 513 10678 310 1134 674 964 647 459 197 1181 1654 4581 340 1404 122 199 8614 3196 317 412 10159 564 356 8889 1856.5600000000 130 8889 69 65 1855.9600000000 1857.2200000000 1.2600000000 303 2489 2.0000000000 1 1 1856.5600000000 156.2769230769 65 100 156.2769230769 False False 116 65 196 68 62 158 112 336 366 148 93 108 92 300 237 151 203 84 231 269 158 316 146 148 58 126 64 80 78 179 98 91 70 82 449 368 75 122 68 245 366 240 179 106 116 225 158 291 94 99 123 55 82 83 76 69 77 128 167 165 177 76 208 262 120 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 8890 1860.4200000000 130 8890 84 83 1859.9700000000 1861.0300000000 1.0600000000 304 2385 0.4844720496 16 161 1860.5200000000 9118.9392551894 83 100 2129.1927710843 False False 2786 455 173 209 303 835 220 852 235 2863 380 79 3142 427 408 264 10038 4904 369 1288 566 4667 2237 2830 118 564 1424 104 15551 231 82 13337 2070 718 231 14903 211 10363 124 13081 858 422 284 841 204 2331 10015 6750 364 582 395 97 93 308 324 184 108 373 224 361 8064 228 495 220 350 191 187 150 537 1840 3093 212 3316 448 63 61 6889 2327 259 176 8238 396 223 8891 1866.2600000000 130 8891 93 79 1864.3900000000 1867.7200000000 3.3300000000 305 2324 7.5833333333 4 12 1866.3600000000 862.6266168343 79 100 803.8227848101 False False 112 117 123 50 146 208 99 171 12503 111 133 93 130 123 97 96 338 172 139 75 202 205 235 10807 125 120 92 65 6311 84 124 123 237 237 58 186 117 272 85 166 93 190 147 162 92 126 216 117 96 198 65 182 162 174 260 142 53 133 148 95 175 91 104 87 141 67 82 110 8887 83 66 14831 152 203 134 88 206 82 175 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 8892 1871.2700000000 130 8892 55 53 1870.5300000000 1872.2600000000 1.7300000000 307 2280 0.6451612903 19 62 1872.0900000000 1368.8458665394 53 100 935.7169811320 False False 135 83 104 83 85 10662 138 73 63 75 169 171 66 73 99 7595 78 81 51 5467 241 98 147 101 50 211 151 205 108 84 315 141 63 68 52 70 106 93 249 58 77 75 77 8574 137 55 11843 67 74 186 123 288 55 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 8893 1876.8000000000 130 8893 84 84 1876.2800000000 1877.6000000000 1.3200000000 308 3174 0.7454545454 14 55 1876.8000000000 24365.2501814605 84 100 4108.4285714285 False False 3421 1054 779 472 851 1934 1550 2268 1128 12478 377 5747 615 790 616 150 297 14232 8989 257 580 1522 1902 6797 8076 5117 239 815 957 5603 804 27626 1138 320 24694 2934 926 530 28247 429 20087 224 16785 393 2515 550 243 3905 16751 6066 568 1241 1086 277 266 1108 1085 642 211 491 1632 887 17209 301 1374 657 648 792 286 360 2139 8695 6584 1443 13679 1133 739 216 13016 4368 352 14576 1033 1234 8894 1881.9400000000 130 8894 99 84 1881.0900000000 1884.4700000000 3.3800000000 311 3113 12.0000000000 2 3 1881.8200000000 189.4538786099 84 100 772.6785714285 False False 2256 157 146 90 74 229 77 667 379 903 552 185 2174 249 124 252 148 157 4763 3683 190 200 796 563 1433 670 709 109 110 376 233 260 59 322 180 1841 530 203 784 159 146 140 820 928 586 199 445 84 73 779 4264 4632 249 375 190 152 237 147 162 153 154 183 359 4517 128 224 191 372 198 193 95 419 714 2942 876 510 225 3258 1979 458 127 4562 287 181 8895 1888.5400000000 130 8895 11 7 1887.7800000000 1889.3300000000 1.5500000000 311 9551 1.0000000000 1 1 1888.5400000000 113.1428571428 7 100 113.1428571428 False False 144 102 93 94 124 67 168 8896 1893.5600000000 130 8896 68 63 1892.9500000000 1894.5000000000 1.5500000000 313 3319 3.0000000000 2 3 1893.6000000000 283.3899485209 63 100 286.0000000000 False False 1159 347 77 87 66 390 153 92 135 526 507 395 63 109 96 281 511 96 236 124 625 107 270 614 290 71 430 160 325 70 2288 110 70 129 135 58 107 559 1888 108 167 215 256 77 90 212 431 175 73 65 138 150 131 239 74 296 64 323 217 87 340 123 211 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 8897 1897.2500000000 130 8897 60 60 1896.5700000000 1898.0500000000 1.4800000000 314 3345 0.5263157894 10 38 1897.2500000000 2251.6862678723 60 100 592.3833333333 False False 308 100 133 84 144 149 243 137 1300 83 665 63 91 1591 1021 78 139 195 678 874 610 86 75 647 99 2868 181 2514 276 2882 2156 1536 109 75 267 473 1835 556 84 107 119 101 221 71 1971 124 60 87 231 963 796 155 1405 121 79 1351 487 1508 91 90 8898 1900.3600000000 130 8898 7 6 1899.8900000000 1901.4700000000 1.5800000000 314 7376 0.6666666666 3 3 1900.0000000000 100.0000000000 6 33 79.0000000000 False False 120 74 65 78 71 66 8899 1904.9200000000 130 8899 16 14 1903.6600000000 1906.3900000000 2.7300000000 315 9539 1.0000000000 1 1 1904.9200000000 95.7857142857 14 100 95.7857142857 False False 84 93 87 75 96 60 86 142 61 58 258 106 77 58 8900 1909.0800000000 130 8900 42 39 1907.2400000000 1910.4500000000 3.2100000000 315 3384 0.4444444444 22 36 1909.2200000000 2226.0593387505 39 100 380.2820512820 False False 63 2771 136 65 111 61 66 205 77 131 3825 416 62 1525 148 86 136 85 119 206 158 55 86 56 225 229 161 65 56 115 64 777 92 1791 63 147 82 128 187 8901 1911.3400000000 130 8901 10 10 1911.2400000000 1911.7200000000 0.4800000000 315 3391 5.0000000000 1 1 1911.3400000000 167.6000000000 10 100 167.6000000000 False False 394 158 173 66 118 117 263 163 126 98 8902 1914.7900000000 130 8902 80 62 1914.0000000000 1917.5600000000 3.5600000000 316 2693 0.3076923076 9 13 1914.9400000000 149.0224283892 62 100 212.2419354838 False False 59 57 272 109 130 256 100 1343 83 726 89 75 57 68 326 184 144 149 214 231 158 462 122 99 390 112 180 113 148 166 66 260 65 131 112 181 97 218 108 473 129 130 119 134 370 135 668 315 113 94 84 83 112 581 107 943 189 118 106 58 138 100 8903 1921.0200000000 130 8903 62 57 1920.4200000000 1922.0600000000 1.6400000000 316 2724 2.0000000000 1 1 1921.0200000000 377.0701754385 57 100 377.0701754385 False False 1080 291 83 84 195 71 239 116 169 275 817 334 66 224 89 534 180 211 276 72 807 377 583 343 612 116 490 67 3461 199 139 170 104 201 792 3504 181 211 153 109 77 244 57 57 392 235 129 112 77 91 165 113 357 446 213 171 532 8904 1927.8700000000 130 8904 22 22 1927.2800000000 1929.4000000000 2.1200000000 322 2803 8.0000000000 1 1 1927.8700000000 190.3636363636 22 100 190.3636363636 False False 294 57 161 132 107 99 212 78 223 138 164 98 133 107 681 153 676 86 91 316 63 119 8905 1932.7100000000 130 8905 72 65 1932.1700000000 1933.4900000000 1.3200000000 323 2977 2.0000000000 1 1 1932.7100000000 153.7538461538 65 100 153.7538461538 False False 190 101 137 77 370 132 175 177 136 133 133 136 169 66 150 172 171 144 133 186 101 177 118 68 152 161 297 206 104 175 135 309 165 169 219 106 59 180 78 224 213 285 167 249 162 126 92 130 213 95 64 229 143 94 74 101 93 68 96 254 224 106 242 126 57 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 8906 1940.2000000000 130 8906 88 88 1939.6600000000 1940.8700000000 1.2100000000 326 2818 0.8405797101 25 69 1940.1600000000 966.6305120331 88 100 4137.2500000000 False False 1307 1089 1063 7718 2933 2732 4008 5749 1750 1984 8212 8059 3455 2209 3796 617 1655 9388 9406 2326 2304 1917 7003 5563 9796 2118 11348 1480 1816 1227 576 1337 12653 258 2556 10163 899 5784 1007 17825 1071 8627 1039 11001 13530 8680 2316 7624 4007 5837 12270 7080 8045 1456 5042 356 5121 2077 9455 485 528 806 1130 2128 5042 2169 4244 1334 983 3043 1160 1391 154 2706 622 1519 3744 2190 2760 1490 2054 5820 1599 7111 1267 9132 5458 289 8907 1944.5000000000 130 8907 5 5 1944.4100000000 1944.5700000000 0.1600000000 327 3027 4.0000000000 1 1 1944.5000000000 220.4000000000 5 100 220.4000000000 False False 263 190 130 144 375 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 8908 1946.6200000000 130 8908 50 46 1945.9000000000 1947.3000000000 1.4000000000 327 9538 0.6666666666 2 3 1946.6200000000 139.5912353339 46 100 206.0000000000 False False 67 482 102 103 247 1159 94 140 126 679 162 87 171 186 115 80 161 135 99 60 92 92 320 201 113 77 160 970 184 91 488 197 579 325 65 66 60 118 77 74 79 104 122 79 172 116 8909 1950.2900000000 130 8909 22 22 1949.7300000000 1950.8100000000 1.0800000000 328 5502 0.4000000000 1 5 1950.3500000000 153.4404437932 22 50 93.8636363636 False False 91 166 120 80 67 124 68 106 104 107 98 73 172 73 93 52 65 87 64 76 104 75 8910 1954.0400000000 130 8910 5 5 1953.7500000000 1954.1900000000 0.4400000000 330 3695 11.0000000000 1 1 1954.0400000000 199.0000000000 5 83 199.0000000000 False False 103 329 164 269 130 8911 1959.8200000000 130 8911 88 86 1959.1400000000 1960.5100000000 1.3700000000 332 5909 0.0909090909 1 33 1959.7400000000 1174.2227417490 86 100 433.1627906976 False False 395 216 362 759 383 1063 184 339 494 393 962 253 328 421 604 187 694 329 1087 230 512 249 605 407 482 295 305 372 93 596 129 470 292 830 178 275 786 233 342 490 152 256 482 1451 972 535 371 445 574 326 267 1075 502 339 143 483 471 320 126 442 428 361 407 381 270 649 614 238 753 382 467 454 110 104 111 329 482 187 561 230 124 1050 215 272 544 173 8912 1964.4900000000 130 8912 83 75 1963.7400000000 1965.2600000000 1.5200000000 334 3706 1.0000000000 1 2 1964.5000000000 461.9857294934 75 100 193.2000000000 False False 78 134 228 445 295 275 101 156 303 117 473 150 118 276 177 441 208 119 232 152 209 202 270 204 189 98 99 190 157 316 177 160 104 310 52 120 98 210 151 117 177 219 345 251 172 225 141 136 364 234 408 129 60 89 244 245 135 314 291 93 252 100 130 174 77 110 87 215 96 227 149 64 72 285 269 8913 1972.7800000000 130 8913 8 7 1972.1800000000 1974.3500000000 2.1700000000 335 9543 1.0000000000 1 1 1972.7800000000 128.2857142857 7 60 128.2857142857 False False 111 96 58 176 63 160 234 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 8914 1978.6000000000 130 8914 84 83 1977.9100000000 1979.3100000000 1.4000000000 336 3716 0.7500000000 18 24 1978.6200000000 180.2301558409 83 100 354.9277108433 False False 245 398 243 517 207 362 276 412 404 358 691 313 213 219 147 377 489 498 440 685 176 524 421 758 430 504 123 150 227 794 132 433 631 208 236 331 1234 357 628 117 612 517 297 166 391 208 478 494 480 409 410 241 150 461 672 570 130 155 129 312 222 304 475 112 277 367 266 240 157 72 334 282 205 447 140 533 383 246 208 76 545 243 135 8915 1984.1200000000 130 8915 5 5 1983.9200000000 1984.2500000000 0.3300000000 338 3740 0.9551282051 20 156 1984.1200000000 4445.6120748797 5 100 6331.8000000000 False False 8464 5950 3832 3989 9424 8916 1987.3000000000 130 8916 56 49 1985.8400000000 1987.9600000000 2.1200000000 338 3768 5.5000000000 1 2 1987.3600000000 106.7388792955 49 100 203.5714285714 False False 176 131 210 268 260 181 188 159 68 175 467 91 77 253 237 264 322 105 221 68 186 277 304 61 181 208 401 248 232 154 162 326 327 486 177 144 198 56 125 172 68 258 89 87 96 195 267 338 231 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 8917 1997.3900000000 130 8917 88 88 1996.8300000000 1998.3600000000 1.5300000000 341 3840 0.9240506329 22 79 1997.3400000000 713.6291707118 88 100 1607.9090909090 False False 475 999 1903 3595 2142 1823 922 2423 2760 1219 1983 6463 1942 921 1468 158 1517 4914 1811 1237 2911 1118 2322 2505 2016 760 2501 2226 644 825 578 1874 1852 352 1537 1607 361 882 944 3742 605 1456 475 868 2844 1381 715 2277 1823 3094 3143 1546 1432 832 1368 195 2735 3182 4812 186 690 419 501 1915 2097 1551 653 2097 911 976 1188 684 110 1805 763 1315 986 1292 2916 855 1788 1597 674 620 785 2995 1880 232 8918 2004.2900000000 130 8918 57 43 2002.9700000000 2006.1200000000 3.1500000000 344 3911 0.3125000000 11 16 2003.1400000000 435.9242512262 43 100 103.9302325581 False False 77 153 73 130 140 75 274 60 73 72 82 173 82 64 92 114 77 69 163 61 121 72 96 62 144 98 259 175 124 74 163 108 100 64 65 72 121 96 59 54 64 121 53 8919 2008.1400000000 130 8919 8 5 2007.9200000000 2009.1300000000 1.2100000000 345 9544 1.0000000000 1 1 2008.1400000000 80.2000000000 5 67 80.2000000000 False False 62 86 80 66 107 8920 2028.0600000000 130 8920 14 14 2027.3300000000 2028.5500000000 1.2200000000 352 9541 1.0000000000 1 1 2028.0600000000 82.0714285714 14 83 82.0714285714 False False 71 53 58 56 75 66 76 87 149 108 129 72 80 69 8921 2033.9100000000 130 8921 5 5 2033.7000000000 2034.1800000000 0.4800000000 354 3414 1.1428571428 4 7 2033.9100000000 361.4945806067 5 100 565.4000000000 False False 672 270 236 972 677 8922 2045.9400000000 130 8922 95 94 2045.1900000000 2047.5200000000 2.3300000000 359 3419 0.8500000000 15 20 2046.0000000000 165.8287713236 94 100 481.9787234042 False False 597 486 247 387 346 909 410 632 690 1330 447 767 257 677 549 404 662 440 712 781 341 477 703 358 547 396 712 341 403 187 703 394 241 487 195 652 375 398 504 262 857 769 285 499 515 798 288 337 485 472 262 166 278 708 307 872 534 281 487 139 500 342 448 421 411 496 506 149 109 554 740 624 319 502 310 286 565 560 151 482 735 327 445 1116 851 287 571 458 276 414 225 801 318 262 8923 2068.2800000000 130 8923 6 5 2067.6200000000 2069.1600000000 1.5400000000 369 9540 1.0000000000 1 1 2068.2800000000 82.4000000000 5 50 82.4000000000 False False 54 59 106 75 118 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8924 2079.0900000000 130 8924 88 88 2078.5100000000 2080.3200000000 1.8100000000 374 3443 0.7272727272 11 99 2079.0900000000 2481.6571425875 88 100 12402.4659090909 False False 6451 5369 19868 8049 29420 39724 8653 13585 39397 27148 9888 11505 6661 5947 35282 2776 7219 12070 14384 9374 8832 3883 12680 9348 12548 26076 14450 5419 2992 14838 26451 8777 15349 1087 7952 14647 4466 10782 3987 22584 5673 10564 2486 13652 17889 8169 4846 10306 39462 6160 15734 11414 14872 6470 8475 1698 6256 7670 10197 2060 19111 5070 5507 3438 40587 10256 36942 29967 4558 8000 6864 3488 848 8182 9787 6776 11843 33259 12903 2915 6441 10525 4261 7389 2241 15481 39396 1411 8925 2091.7300000000 130 8925 90 82 2090.8200000000 2093.3700000000 2.5500000000 378 3608 3.2000000000 3 5 2091.7700000000 361.5878758334 82 100 286.7317073170 False False 201 221 178 128 203 282 245 304 298 1748 119 193 391 174 206 63 118 199 437 426 172 130 155 251 411 998 552 140 122 72 698 94 491 82 184 455 120 81 175 715 153 435 352 227 96 69 259 192 114 558 466 327 172 181 81 144 209 324 94 106 161 270 293 422 285 206 138 86 66 141 245 256 205 1915 202 101 130 412 216 664 237 70 8926 2098.3400000000 130 8926 5 5 2098.0300000000 2098.8300000000 0.8000000000 380 3678 26.0000000000 1 1 2098.3400000000 239.8000000000 5 100 239.8000000000 False False 243 233 178 168 377 8927 2101.1000000000 130 8927 18 15 2099.9200000000 2101.6700000000 1.7500000000 380 9542 1.0000000000 1 1 2101.1000000000 80.0666666666 15 50 80.0666666666 False False 109 62 163 72 96 71 78 68 82 75 79 58 62 75 51 8928 2114.4400000000 130 8928 8 5 2114.0100000000 2115.0400000000 1.0300000000 384 9531 1.0000000000 1 1 2114.4400000000 91.8000000000 5 83 91.8000000000 False False 64 78 101 139 77 8929 2117.1800000000 130 8929 9 9 2117.0100000000 2117.5200000000 0.5100000000 385 9530 1.0000000000 1 1 2117.1800000000 138.3333333333 9 100 138.3333333333 False False 97 140 146 247 178 171 76 113 77 8930 2120.7400000000 130 8930 9 7 2120.1500000000 2122.1200000000 1.9700000000 386 9532 1.0000000000 1 1 2120.7400000000 108.0000000000 7 100 108.0000000000 False False 78 138 156 155 85 62 82 8931 2136.3300000000 130 8931 73 71 2134.6000000000 2136.8300000000 2.2300000000 394 4418 0.7804878048 21 41 2136.3300000000 1332.7791887918 71 100 384.2253521126 False False 210 481 69 693 57 118 351 193 98 335 803 349 156 104 567 748 607 307 577 98 295 326 931 559 450 150 883 659 716 131 201 468 1275 614 674 65 865 580 345 140 333 74 556 537 386 604 564 246 566 575 702 85 528 100 301 93 124 502 138 125 196 70 218 125 117 484 423 162 290 612 196 8932 2142.3700000000 130 8932 79 73 2141.5300000000 2145.9500000000 4.4200000000 395 4300 0.9328859060 15 149 2142.3100000000 15176.5573079661 73 100 13511.5205479452 False False 3034 19822 3367 31779 2647 6490 15571 10617 5545 39462 5069 2747 5245 25986 35387 10290 4430 26636 1493 8675 10236 41627 9677 18657 2993 4950 39877 31974 32268 1984 4964 19816 45591 25497 32938 975 36826 10779 6014 1647 14759 4248 25118 9503 8896 11268 26403 10753 25429 26550 32733 3031 2252 24462 6571 4691 4625 7282 21245 3176 736 1613 6873 3825 55 1348 21329 6678 2022 4907 867 11181 8330 8933 2150.6900000000 130 8933 5 5 2150.2400000000 2150.8200000000 0.5800000000 398 9533 1.0000000000 1 1 2150.6900000000 85.0000000000 5 50 85.0000000000 False False 70 67 58 81 149 8934 2159.0400000000 130 8934 57 47 2157.2100000000 2160.4100000000 3.2000000000 400 4274 2.0000000000 1 1 2159.0400000000 144.5531914893 47 100 144.5531914893 False False 148 56 116 173 90 181 241 76 122 428 233 72 83 64 120 111 86 126 66 73 122 67 63 132 55 75 105 179 111 63 87 117 346 532 70 88 111 74 252 71 253 67 71 311 134 103 470 8935 2171.6200000000 130 8935 50 45 2170.2700000000 2173.7200000000 3.4500000000 401 4249 0.2000000000 4 35 2171.4900000000 409.1280070688 45 100 129.1111111111 False False 77 121 60 137 71 268 66 89 99 58 90 92 69 104 171 98 410 199 80 106 95 75 89 436 395 95 60 89 53 378 66 101 97 54 88 63 70 77 63 68 65 344 242 89 93 8936 2181.1600000000 130 8936 41 34 2180.5400000000 2181.9400000000 1.4000000000 402 4504 0.2941176470 2 17 2181.1900000000 229.2039286934 34 100 110.8823529411 False False 62 64 113 77 86 67 70 192 103 56 168 170 112 105 55 86 248 54 128 124 206 121 63 161 159 174 79 65 68 83 64 108 93 186 8937 2192.8400000000 130 8937 21 18 2192.2900000000 2193.7900000000 1.5000000000 409 6316 2.0000000000 1 1 2192.8400000000 272.1666666666 18 100 272.1666666666 False False 365 55 56 944 63 1826 65 73 105 92 62 90 69 73 54 368 479 60 8938 2200.1400000000 130 8938 65 56 2199.0100000000 2201.4300000000 2.4200000000 411 9527 1.0000000000 1 1 2200.1400000000 94.0178571428 56 100 94.0178571428 False False 98 59 97 75 71 235 59 114 89 93 75 77 204 141 74 87 74 68 154 99 54 228 83 77 66 58 66 124 83 81 57 101 141 76 63 94 150 162 74 59 62 60 63 62 66 74 106 59 71 87 68 69 73 123 54 228 8939 2224.9800000000 130 8939 45 44 2224.1900000000 2225.5900000000 1.4000000000 420 4485 0.2777777777 8 18 2224.8900000000 179.7404000008 44 100 107.5909090909 False False 81 89 119 78 104 119 103 77 67 106 192 104 73 61 62 130 146 73 134 114 96 63 204 92 97 115 156 119 57 77 154 182 170 87 101 81 93 93 107 89 84 96 78 211 8940 2231.8300000000 130 8940 17 16 2230.7800000000 2232.9800000000 2.2000000000 423 4477 0.6666666666 1 6 2231.8100000000 125.7172395163 16 100 84.7500000000 False False 52 57 81 114 71 125 78 69 62 60 85 157 62 89 64 130 8941 2244.2300000000 130 8941 91 91 2241.4400000000 2245.6500000000 4.2100000000 427 3987 2.0000000000 2 2 2244.2800000000 100.0000000000 91 100 719.6043956043 False False 763 665 466 1024 438 1278 660 825 1047 669 588 1049 524 844 805 821 941 1081 783 1177 882 660 831 567 833 699 372 530 839 312 1035 231 435 741 210 1021 785 475 695 482 1065 1179 749 790 748 1078 488 399 638 693 498 943 791 534 1092 741 458 780 1030 960 1393 711 570 755 734 331 786 833 773 314 777 620 528 711 704 216 637 862 604 461 720 1219 638 937 653 405 501 253 971 602 528 8942 2246.8300000000 130 8942 7 7 2246.5900000000 2247.0400000000 0.4500000000 428 9529 1.0000000000 1 1 2246.8300000000 2753.8571428571 7 80 2753.8571428571 False False 7180 2048 90 140 191 146 9482 8943 2258.8900000000 130 8943 7 6 2257.6300000000 2259.5400000000 1.9100000000 431 9528 1.0000000000 1 1 2258.8900000000 58.0000000000 6 50 58.0000000000 False False 62 65 50 59 56 56 8944 2265.5200000000 130 8944 22 18 2264.4200000000 2266.8600000000 2.4400000000 432 3928 0.2500000000 12 24 2265.4400000000 222.6999785440 18 100 138.1111111111 False False 118 76 57 183 78 163 100 61 158 99 149 131 155 78 539 116 82 143 8945 2273.3300000000 130 8945 13 13 2272.6300000000 2274.8600000000 2.2300000000 435 5508 0.8571428571 2 7 2273.3500000000 111.8837277864 13 100 87.9230769230 False False 75 131 71 75 152 105 63 125 56 67 67 85 71 8946 2290.8300000000 130 8946 145 82 2284.6200000000 2295.7200000000 11.1000000000 438 4067 0.9178082191 19 146 2286.2100000000 4511.4427775121 82 100 13687.5487804878 False False 18801 12375 53 17396 123 104 16991 110 1008 26957 24167 29001 14911 90 94 13408 21800 30560 26732 14879 7982 20367 16469 33078 276 32633 10241 100 76 165 3843 29722 18630 23593 12410 13687 12586 32768 16750 25582 5144 28962 31668 28192 8684 12585 15725 32991 31659 32545 16817 6385 98 14894 14676 20225 81 118 3152 15012 82 88 27054 13881 8794 4777 8778 7805 231 23605 99 552 9592 55 11650 33239 12418 24041 4161 31170 57 119 8947 2301.8600000000 130 8947 76 66 2301.3000000000 2304.8200000000 3.5200000000 440 4647 0.3392857142 11 112 2301.7300000000 4358.5932302961 66 100 644.5303030303 False False 1050 173 198 90 202 121 1202 367 298 1893 164 164 275 3682 1697 172 99 226 198 493 723 582 115 547 125 439 183 338 721 154 142 740 203 308 91 360 694 409 114 183 175 567 3046 4094 198 85 183 169 234 165 1717 91 167 114 121 97 673 1507 1278 95 130 2638 724 323 3938 75 8948 2326.5300000000 130 8948 6 6 2326.4400000000 2327.1900000000 0.7500000000 450 9537 1.0000000000 1 1 2326.5300000000 115.5000000000 6 80 115.5000000000 False False 137 105 99 67 66 219 8949 2342.2500000000 130 8949 5 5 2341.7600000000 2342.8800000000 1.1200000000 457 4633 9.0000000000 1 1 2342.2500000000 481.4000000000 5 100 481.4000000000 False False 517 495 321 417 657 8950 2352.4400000000 130 8950 50 44 2351.7300000000 2354.0100000000 2.2800000000 462 5625 3.0000000000 1 1 2352.4400000000 117.5909090909 44 100 117.5909090909 False False 77 75 90 86 230 87 90 90 76 93 187 139 77 101 115 171 179 83 179 67 95 68 234 58 101 118 137 79 65 61 191 133 160 70 82 123 65 57 149 80 263 170 106 217 8951 2359.5600000000 130 8951 83 83 2358.9700000000 2360.1100000000 1.1400000000 463 4760 0.8135593220 23 59 2359.5600000000 278.3265556734 83 100 443.3012048192 False False 653 221 179 674 187 562 336 605 508 318 604 887 291 356 571 724 674 898 658 613 127 913 495 553 379 411 263 304 232 433 218 709 286 348 504 195 798 308 388 129 514 720 277 182 440 236 309 570 760 1311 429 410 336 472 533 559 355 237 263 323 396 257 660 233 359 295 461 271 239 216 494 435 351 539 271 321 734 304 218 63 1151 362 416 8952 2369.3500000000 130 8952 5 5 2369.1400000000 2369.6300000000 0.4900000000 466 4748 57.0000000000 1 1 2369.3500000000 432.6000000000 5 100 432.6000000000 False False 618 341 276 178 750 8953 2409.0000000000 130 8953 5 5 2408.4200000000 2409.1900000000 0.7700000000 481 4556 2.0000000000 1 1 2409.0000000000 822.4000000000 5 100 822.4000000000 False False 1147 890 611 458 1006 8954 2411.8000000000 130 8954 54 50 2411.1900000000 2412.6100000000 1.4200000000 481 6196 2.0000000000 1 1 2411.8000000000 128.0000000000 50 100 128.0000000000 False False 77 147 64 131 66 141 188 122 90 71 82 166 177 91 120 131 129 125 242 82 103 97 96 87 81 180 115 130 270 239 74 92 119 221 184 204 110 62 80 173 159 84 74 99 110 142 132 138 204 99 8955 2414.6300000000 130 8955 13 12 2413.5800000000 2416.0500000000 2.4700000000 481 4557 4.0000000000 1 1 2414.6300000000 188.7500000000 12 100 188.7500000000 False False 515 249 126 63 77 60 81 101 127 67 251 548 8956 2419.8300000000 130 8956 6 5 2419.4700000000 2420.5100000000 1.0400000000 484 9534 1.0000000000 1 1 2419.8300000000 285.0000000000 5 100 285.0000000000 False False 496 169 101 94 565 8957 2441.3100000000 130 8957 7 5 2441.0200000000 2442.7500000000 1.7300000000 490 9535 1.0000000000 1 1 2441.3100000000 86.2000000000 5 60 86.2000000000 False False 73 133 56 55 114 8958 2453.6200000000 130 8958 17 13 2452.6400000000 2455.0200000000 2.3800000000 491 9536 1.0000000000 1 1 2453.6200000000 103.7692307692 13 80 103.7692307692 False False 131 85 88 101 159 63 56 54 58 67 346 53 88 8959 2458.3700000000 130 8959 5 5 2457.6300000000 2458.5400000000 0.9100000000 492 5589 4.5000000000 2 2 2458.4400000000 100.0000000000 5 100 1003.8000000000 False False 1150 1012 581 539 1737 8960 2481.1500000000 130 8960 7 7 2480.6400000000 2481.5200000000 0.8800000000 501 9607 1.0000000000 1 1 2481.1500000000 60.7142857142 7 33 60.7142857142 False False 50 58 68 72 75 52 50 8961 2493.7600000000 130 8961 10 10 2493.1700000000 2494.2500000000 1.0800000000 505 6370 0.6666666666 3 6 2493.7800000000 113.8490222246 10 83 130.9000000000 False False 68 125 431 103 59 65 66 135 110 147 8962 2514.7700000000 130 8962 7 6 2514.4300000000 2515.9200000000 1.4900000000 510 9608 1.0000000000 1 1 2514.7700000000 85.8333333333 6 50 85.8333333333 False False 118 72 96 53 84 92 8963 2524.0600000000 130 8963 5 5 2523.6000000000 2524.5300000000 0.9300000000 512 9609 1.0000000000 1 1 2524.0600000000 93.4000000000 5 67 93.4000000000 False False 79 91 124 104 69 8964 2571.8800000000 130 8964 56 49 2569.0100000000 2572.6000000000 3.5900000000 524 5000 3.0000000000 1 1 2571.8800000000 114.4897959183 49 100 114.4897959183 False False 203 146 85 274 120 187 230 68 90 109 98 123 57 166 149 71 127 105 72 99 64 80 62 58 130 73 63 54 135 125 184 99 71 81 124 51 59 153 169 103 154 77 127 93 87 196 84 104 171 8965 2604.4600000000 130 8965 5 5 2604.0100000000 2604.5400000000 0.5300000000 530 9606 1.0000000000 1 1 2604.4600000000 69.2000000000 5 40 69.2000000000 False False 71 60 59 53 103 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 8966 2621.1900000000 130 8966 88 88 2619.3100000000 2622.6800000000 3.3700000000 531 5012 0.6558441558 17 154 2621.2200000000 10700.2016037780 88 100 28924.5340909091 False False 26976 23367 14077 35267 26533 39836 43638 40879 34404 4711 43921 32069 37437 28969 38704 16148 18741 41430 46115 37407 29518 14553 45743 42002 46363 3188 42412 16284 28515 21633 2384 12312 49391 7239 28595 47287 16998 39527 15732 36903 27262 45811 9101 46391 38146 45624 16718 38795 32836 38612 40611 46949 48779 25937 32749 10114 45301 25193 34749 12357 12068 13372 20233 39989 46667 40385 37857 29732 16309 21855 16912 12902 4294 20940 3242 31193 46351 6868 32985 28974 23581 40803 15669 39675 7741 45721 40366 9432 8967 2624.5400000000 130 8967 8 8 2624.1300000000 2624.8700000000 0.7400000000 532 8437 0.3500000000 9 20 2624.4900000000 506.7399148838 8 83 28970.2500000000 False False 25619 19048 37158 28650 30080 31552 35223 24432 8968 2668.2000000000 130 8968 24 22 2667.5800000000 2669.3000000000 1.7200000000 546 4952 22.0000000000 1 1 2668.2000000000 215.3181818181 22 100 215.3181818181 False False 63 387 321 52 172 281 149 80 171 71 354 103 89 65 121 504 85 652 139 643 89 146 8969 2692.5400000000 130 8969 17 15 2691.5100000000 2694.7700000000 3.2600000000 554 6178 2.0000000000 1 1 2692.5400000000 111.9333333333 15 100 111.9333333333 False False 103 100 112 61 102 92 153 62 63 101 76 178 169 243 64 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 8970 2716.3600000000 130 8970 5 5 2716.3100000000 2716.6700000000 0.3600000000 561 4902 0.8550724637 14 138 2716.5000000000 1713.0181294509 5 100 1701.4000000000 False False 1611 1092 1395 868 3541 8971 2721.7800000000 130 8971 74 68 2721.0400000000 2723.9200000000 2.8800000000 562 4849 30.0000000000 1 1 2721.7800000000 341.2500000000 68 100 341.2500000000 False False 102 69 181 82 99 184 148 81 3084 121 211 136 101 104 221 187 136 141 158 304 1993 266 96 54 98 1672 337 115 289 95 105 469 97 276 347 324 154 107 98 166 288 80 94 154 99 92 155 117 157 81 107 62 127 63 121 68 91 1994 114 5402 75 82 78 58 128 79 140 91 8972 2733.4300000000 130 8972 27 24 2731.9800000000 2734.2700000000 2.2900000000 565 4813 2.0000000000 3 6 2733.5600000000 388.1132715878 24 100 174.2916666666 False False 165 70 248 144 190 496 80 56 67 86 86 64 62 71 154 72 437 499 147 186 90 259 377 77 8973 2742.2900000000 130 8973 5 5 2742.0700000000 2742.6200000000 0.5500000000 567 4866 0.7727272727 26 44 2742.4400000000 349.9166096760 5 100 365.4000000000 False False 373 227 294 196 737 8974 2788.6500000000 130 8974 26 21 2786.8100000000 2790.2500000000 3.4400000000 576 5251 0.2857142857 6 7 2788.7000000000 103.5030891461 21 50 75.4761904761 False False 92 73 58 113 81 61 54 79 62 79 68 82 69 66 94 74 64 92 82 56 86 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 8975 2807.0400000000 130 8975 6 6 2806.7600000000 2808.0700000000 1.3100000000 579 5267 0.7272727272 27 55 2807.0300000000 286.0214088939 6 100 543.5000000000 False False 850 389 359 67 456 1140 8976 2833.1500000000 130 8976 5 5 2832.8900000000 2833.1900000000 0.3000000000 585 5158 0.8395061728 25 162 2833.0900000000 3135.9704236407 5 100 4850.6000000000 False False 5067 2489 3678 2342 10677 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 8977 2866.0900000000 130 8977 5 5 2865.9400000000 2866.5300000000 0.5900000000 593 5203 0.7200000000 22 75 2866.2700000000 643.9201294573 5 100 776.4000000000 False False 788 383 561 421 1729 8978 2963.1900000000 130 8978 17 17 2962.2500000000 2964.0300000000 1.7800000000 612 6145 2.0000000000 1 1 2963.1900000000 73.8823529411 17 83 73.8823529411 False False 51 99 76 56 62 116 64 59 56 67 61 73 118 62 55 57 124 8979 3085.7100000000 130 8979 70 66 3084.3700000000 3088.6800000000 4.3100000000 638 5248 7.0000000000 1 1 3085.7100000000 157.5000000000 66 100 157.5000000000 False False 231 76 58 129 240 367 132 139 286 184 57 147 319 205 135 266 271 357 146 128 67 119 89 54 93 137 293 92 66 166 84 83 78 173 66 93 186 119 210 313 131 61 206 139 334 183 217 67 194 95 365 81 129 81 66 88 172 67 122 140 213 91 69 265 171 194 8980 3095.7100000000 130 8980 5 5 3094.9800000000 3095.9600000000 0.9800000000 641 5118 0.6363636363 55 55 3095.7300000000 100.0000000000 5 100 112.2000000000 False False 137 52 104 53 215 8981 3346.8500000000 130 8981 69 59 3344.2900000000 3349.4200000000 5.1300000000 697 5132 0.2878787878 22 66 3346.2800000000 1484.4312487394 59 100 351.4237288135 False False 93 78 342 354 98 74 196 1795 56 647 471 94 62 286 326 901 123 390 151 66 85 446 260 77 72 974 68 338 151 72 236 110 113 428 160 151 455 173 891 1025 91 369 486 564 126 266 56 65 69 161 663 108 3233 64 225 357 90 725 128 8982 984.2100000000 131 8982 17 15 983.7600000000 984.6200000000 0.8600000000 1 9599 1.0000000000 1 1 984.2100000000 88.1333333333 15 50 88.1333333333 False False 137 84 90 60 70 60 69 69 60 74 66 129 109 179 66 8983 988.7100000000 131 8983 83 82 988.0500000000 989.2100000000 1.1600000000 1 6865 1.0000000000 3 4 988.6800000000 232.5962845645 82 100 354.5731707317 False False 639 700 74 615 549 112 95 869 92 429 169 847 522 420 62 118 149 705 1020 138 479 186 148 124 1018 119 137 366 86 86 147 64 122 62 519 141 84 208 182 390 136 723 437 562 157 653 94 895 847 760 97 119 104 123 172 76 87 463 163 60 107 828 1025 401 641 96 100 626 134 107 119 194 149 91 83 910 594 528 528 1238 737 119 8984 999.1900000000 131 8984 52 42 998.1300000000 1000.0000000000 1.8700000000 6 9604 1.0000000000 1 1 999.1900000000 77.6190476190 42 83 77.6190476190 False False 56 89 95 85 67 190 73 66 56 58 101 79 85 55 78 98 80 57 87 84 61 85 85 64 93 75 82 72 64 72 53 69 78 77 73 84 57 66 71 57 95 88 8985 1011.6100000000 131 8985 6 6 1011.2000000000 1012.0200000000 0.8200000000 10 9603 1.0000000000 1 1 1011.6100000000 73.1666666666 6 33 73.1666666666 False False 63 84 100 62 71 59 8986 1015.4400000000 131 8986 136 94 1014.2500000000 1017.8700000000 3.6200000000 10 9605 1.0000000000 1 1 1015.4400000000 322.1170212765 94 100 322.1170212765 False False 350 368 298 172 188 269 511 207 333 938 239 344 253 263 188 260 237 332 328 438 300 305 289 248 242 241 548 242 323 133 373 1137 309 357 214 314 161 407 235 200 337 306 152 447 317 287 228 227 301 460 263 171 213 127 249 286 352 306 415 263 229 287 234 228 436 255 266 201 266 146 413 445 280 360 302 327 457 316 247 335 352 308 308 1615 324 228 269 267 301 225 304 286 289 372 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac Siloxane A104001 101 True False False 1 8987 1030.8600000000 131 8987 94 94 1030.0300000000 1031.5600000000 1.5300000000 15 7 1.0000000000 14 22 1030.8400000000 243.6565578221 94 100 523.3085106382 False False 391 488 410 526 662 330 433 471 630 289 560 1072 297 760 382 353 643 978 697 924 626 412 640 310 436 368 594 441 696 638 651 177 354 715 232 447 329 586 167 202 624 661 361 730 779 272 182 224 752 701 420 240 313 699 548 455 285 466 743 248 491 396 443 429 693 563 643 218 397 709 568 631 170 548 515 438 805 1118 378 721 381 385 1877 124 559 693 237 834 486 627 335 796 267 696 8988 1047.5200000000 131 8988 136 94 1043.8900000000 1050.6200000000 6.7300000000 20 9601 1.0000000000 1 1 1047.5200000000 364.5638297872 94 100 364.5638297872 False False 201 234 519 462 399 596 488 395 485 176 387 484 356 426 358 459 495 342 410 541 498 408 319 585 445 100 664 330 422 384 344 265 378 291 88 376 408 214 330 412 472 540 374 169 500 74 390 192 376 321 332 125 292 290 515 445 250 326 219 119 310 533 415 443 284 347 593 218 351 351 518 144 110 534 319 174 363 435 485 272 355 330 445 303 589 350 241 319 417 339 416 458 354 359 8989 1055.9900000000 131 8989 55 49 1054.7400000000 1058.6000000000 3.8600000000 20 9600 1.0000000000 1 1 1055.9900000000 96.2040816326 49 100 96.2040816326 False False 70 66 79 220 88 91 77 58 111 89 102 74 81 101 129 88 60 152 86 101 112 158 99 113 86 52 101 64 107 111 148 60 93 90 96 159 113 75 70 53 77 100 84 112 62 104 100 117 75 8990 1061.7200000000 131 8990 86 78 1059.9900000000 1062.5000000000 2.5100000000 21 29 4.8333333333 5 6 1061.2000000000 688.2978673251 78 100 540.0000000000 False False 127 237 106 226 303 442 530 171 4760 308 167 367 459 312 105 160 365 93 415 480 307 58 4750 168 237 183 142 5028 226 244 293 307 232 280 102 443 441 167 75 205 175 125 316 278 164 90 153 291 177 169 277 467 199 367 353 371 142 93 201 81 98 151 211 244 96 211 234 3507 418 256 6565 548 155 458 96 88 72 202 8991 1065.4500000000 131 8991 63 60 1063.8500000000 1066.8700000000 3.0200000000 21 9602 1.0000000000 1 1 1065.4500000000 149.5833333333 60 100 149.5833333333 False False 107 94 90 188 106 144 195 267 181 181 69 132 137 167 172 226 128 84 117 124 59 259 191 157 149 129 145 172 193 131 129 206 119 194 163 146 90 143 72 141 91 183 82 186 89 162 99 246 104 213 138 191 363 203 150 142 94 83 169 90 8992 1075.3800000000 131 8992 93 79 1072.7600000000 1076.9400000000 4.1800000000 24 9594 1.0000000000 1 1 1075.3800000000 116.2405063291 79 100 116.2405063291 False False 169 167 70 85 62 72 61 365 83 117 188 67 65 66 72 88 116 78 105 75 67 91 89 99 74 85 94 65 65 149 88 189 151 119 71 82 89 103 152 74 157 92 63 90 260 59 194 133 74 151 189 196 125 65 224 92 53 233 81 128 164 102 162 182 175 86 91 297 121 59 100 87 108 64 85 68 58 155 193 8993 1088.5800000000 131 8993 253 94 1083.9600000000 1092.8400000000 8.8800000000 27 69 4.0000000000 1 1 1088.5800000000 655.1170212765 94 100 655.1170212765 False False 455 451 397 408 493 1103 726 997 968 4026 416 929 391 554 310 813 622 658 947 1075 749 271 688 803 529 219 1987 707 419 271 404 2255 330 409 406 402 669 359 588 538 805 928 465 150 465 682 309 231 324 452 325 186 416 535 760 848 497 356 379 249 517 713 572 341 248 302 711 106 345 881 969 340 165 470 435 416 233 465 343 501 2023 647 803 4994 990 369 472 441 393 335 183 942 475 337 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 8994 1103.6800000000 131 8994 94 94 1102.9200000000 1104.0900000000 1.1700000000 30 82 1.0000000000 8 28 1103.6900000000 643.0797211490 94 100 1984.5212765957 False False 1651 1842 1013 1150 989 2969 1402 1234 2555 2530 1420 1502 757 2746 1563 3454 2950 1498 1400 2317 2659 2057 1537 2081 1015 3091 1742 994 1394 1289 2919 2546 3251 834 2300 839 262 1896 1840 1704 551 3256 566 2726 1490 1927 1638 2568 4081 1090 935 2600 1473 477 1067 1451 1946 1791 2055 3325 1054 2151 276 2554 2846 3510 2867 2918 1155 1136 1840 1598 2575 1754 3065 1623 3113 4727 3487 3432 1879 1774 1870 3669 2935 1360 1991 559 1590 2480 2735 682 1049 4086 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 8995 1114.0100000000 131 8995 36 32 1110.7000000000 1115.6500000000 4.9500000000 32 92 0.5555555555 15 18 1111.4800000000 526.0820451248 32 100 187.2812500000 False False 87 56 77 1179 59 80 67 61 102 85 58 157 63 61 525 83 595 98 82 61 56 56 78 80 68 68 80 492 1184 74 61 60 8996 1119.6300000000 131 8996 39 39 1118.6800000000 1120.9000000000 2.2200000000 34 9593 1.0000000000 2 2 1119.6400000000 100.0000000000 39 100 188.7179487179 False False 149 141 59 322 65 1141 112 199 90 734 57 767 199 113 142 81 113 195 140 59 82 78 112 51 63 77 58 58 55 73 135 152 183 353 109 446 209 126 62 8997 1126.5200000000 131 8997 90 75 1121.8400000000 1127.7600000000 5.9200000000 34 6813 2.0000000000 1 1 1126.5200000000 167.6133333333 75 100 167.6133333333 False False 132 62 162 104 90 60 89 298 194 534 104 194 87 92 193 75 158 97 479 97 91 144 179 156 125 226 158 163 102 103 63 83 76 277 103 65 532 59 373 233 82 61 66 119 266 249 430 143 80 693 86 103 161 87 63 69 139 360 384 84 105 88 87 120 334 78 85 435 111 64 170 101 77 84 295 8998 1131.3900000000 131 8998 97 94 1130.2400000000 1132.9200000000 2.6800000000 36 6469 0.7500000000 7 20 1131.4700000000 544.3299083708 94 100 1717.0106382978 False False 2126 1966 1931 376 1500 2510 1211 456 604 2838 813 285 2481 1459 2660 1316 650 231 402 465 832 2577 2058 278 440 4494 3293 278 1669 2774 3672 3138 1665 269 1619 2938 442 1827 1604 1487 312 821 490 3451 828 391 909 3643 2550 689 2697 3005 569 461 286 430 2561 1853 3205 3685 512 887 853 3035 1671 2164 2298 3514 3939 1533 423 1380 3151 1687 1260 1930 1585 1815 1508 1429 3499 1795 198 768 1008 5772 2344 901 1039 639 2662 251 938 6541 8999 1146.3600000000 131 8999 122 89 1145.2200000000 1150.2500000000 5.0300000000 40 9592 1.0000000000 1 1 1146.3600000000 225.1123595505 89 100 225.1123595505 False False 184 85 265 231 169 291 328 365 428 399 317 239 145 336 211 358 231 188 191 261 310 176 191 309 239 300 226 606 116 129 147 208 162 249 250 162 252 86 184 114 333 172 229 155 167 340 319 195 260 189 150 572 273 156 88 155 177 194 204 266 228 145 150 148 244 189 271 100 230 148 173 104 248 159 178 332 193 269 281 221 122 107 159 155 329 146 255 308 211 9000 1162.0600000000 131 9000 111 85 1161.1100000000 1164.3900000000 3.2800000000 42 9597 1.0000000000 1 1 1162.0600000000 134.4117647058 85 100 134.4117647058 False False 130 143 135 90 64 179 107 121 218 472 98 83 188 65 201 161 120 193 138 86 117 87 103 93 281 105 141 67 162 185 126 155 102 153 113 136 121 161 74 202 158 113 122 95 262 116 57 91 87 100 112 118 102 74 97 138 128 156 150 146 72 66 81 229 78 151 126 136 136 172 128 148 224 140 73 194 173 139 86 116 218 134 61 102 144 9001 1172.0400000000 131 9001 9 7 1171.5300000000 1173.2800000000 1.7500000000 47 9598 1.0000000000 1 1 1172.0400000000 118.7142857142 7 80 118.7142857142 False False 84 90 62 215 82 89 209 9002 1177.6600000000 131 9002 32 29 1176.5400000000 1179.0200000000 2.4800000000 49 122 1.7500000000 1 4 1177.6200000000 378.5139712192 29 100 307.2758620689 False False 452 69 313 463 432 233 88 339 385 370 63 286 537 71 464 477 458 361 480 393 346 251 339 542 71 163 217 191 57 9003 1187.9200000000 131 9003 19 15 1186.6600000000 1189.4600000000 2.8000000000 51 9596 1.0000000000 1 1 1187.9200000000 75.8000000000 15 40 75.8000000000 False False 51 100 56 92 69 154 58 58 77 56 68 70 91 82 55 9004 1192.2800000000 131 9004 17 17 1191.6200000000 1192.7200000000 1.1000000000 52 161 0.4166666666 3 12 1192.3400000000 560.2748024572 17 50 276.9411764705 False False 347 229 111 771 81 185 218 290 389 283 209 377 273 350 363 132 100 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 9005 1197.6500000000 131 9005 94 92 1197.1000000000 1198.9200000000 1.8200000000 53 139 0.7619047619 2 21 1197.5900000000 2632.5857496139 92 100 8577.1521739130 False False 13014 15789 13415 2751 1452 27596 254 17302 20238 450 5000 1827 2104 15110 3335 13164 7662 1661 2884 14295 9175 17230 7880 19422 5075 65 215 6082 5754 356 7926 362 22014 6344 8359 10830 12204 8030 19476 15073 8810 15519 2984 8742 7010 7026 5780 102 13089 19569 2044 77 2180 8682 4028 4354 17014 10458 12372 79 3021 12157 4045 9230 7577 9964 13495 392 1583 15465 4244 17356 12521 25509 12570 8582 5293 22062 259 15567 83 521 26684 194 8195 2472 8858 4823 8558 1830 2046 12848 9006 1202.6600000000 131 9006 14 14 1202.0600000000 1203.7500000000 1.6900000000 55 9595 1.0000000000 1 1 1202.6600000000 99.5714285714 14 50 99.5714285714 False False 54 91 104 65 76 145 62 63 236 75 80 54 87 202 9007 1206.1500000000 131 9007 90 89 1205.3600000000 1206.5500000000 1.1900000000 56 6047 5.0000000000 1 1 1206.1500000000 268.6067415730 89 100 268.6067415730 False False 223 159 223 282 334 285 107 148 167 188 174 570 159 238 196 171 523 201 467 321 264 355 254 124 244 269 231 346 258 352 113 233 412 172 231 131 303 153 339 395 197 394 382 263 184 71 410 357 224 182 276 375 333 296 61 252 332 169 292 256 126 103 319 201 378 161 209 158 134 360 280 271 281 422 457 169 382 73 236 696 378 290 413 243 341 217 450 190 347 9008 1210.6700000000 131 9008 6 5 1209.9100000000 1210.8800000000 0.9700000000 56 9588 1.0000000000 1 1 1210.6700000000 110.8000000000 5 40 110.8000000000 False False 64 97 150 177 66 9009 1224.9600000000 131 9009 7 7 1224.4700000000 1225.5300000000 1.0600000000 61 9587 1.0000000000 1 1 1224.9600000000 68.5714285714 7 50 68.5714285714 False False 58 58 63 75 68 90 68 9010 1229.8600000000 131 9010 28 21 1228.9000000000 1230.8300000000 1.9300000000 64 9586 1.0000000000 1 1 1229.8600000000 114.6190476190 21 100 114.6190476190 False False 91 80 69 259 78 71 152 252 108 73 90 119 80 66 66 121 133 102 249 77 71 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 9011 1236.7300000000 131 9011 94 94 1236.2400000000 1237.4800000000 1.2400000000 67 172 1.0000000000 19 26 1236.7100000000 362.8740473460 94 100 1530.0851063829 False False 1503 1855 1056 1160 1092 2089 2076 1977 2059 1889 1691 2043 1197 2032 1344 2030 2289 1318 2114 1914 1743 1412 1736 1582 2062 1554 1216 1779 1064 1051 1725 1266 1145 1336 1067 1555 1717 1042 1865 1036 1984 2001 1229 1430 1311 2080 1105 1528 1338 1283 1126 1015 1327 1793 1542 2332 1926 1062 1438 958 1333 1702 1631 1767 930 1725 1399 1002 1300 1814 2200 1455 1402 1213 1074 1279 1469 1652 1191 1224 1561 1422 1736 2283 2081 1422 1823 1452 1048 1104 1065 2031 1389 1160 9012 1245.7800000000 131 9012 5 5 1244.7800000000 1246.4500000000 1.6700000000 68 9585 1.0000000000 1 1 1245.7800000000 70.4000000000 5 40 70.4000000000 False False 56 98 61 73 64 9013 1250.8100000000 131 9013 23 23 1250.4500000000 1251.8700000000 1.4200000000 71 185 4.0000000000 1 1 1250.8100000000 655.8260869565 23 83 655.8260869565 False False 230 1509 74 208 787 209 891 2207 216 298 554 76 284 482 396 1741 183 430 92 910 449 2802 56 9014 1253.5200000000 131 9014 85 85 1252.9000000000 1254.6600000000 1.7600000000 71 208 2.0000000000 1 1 1253.5200000000 2084.9411764705 85 100 2084.9411764705 False False 1166 609 509 3129 2732 1088 2485 2510 895 144 4366 5718 2143 1287 2734 488 850 4069 4077 844 1295 918 2913 3368 3772 7211 861 1749 378 688 2660 340 960 2228 631 2245 542 4556 656 2540 496 2826 7942 6027 732 2370 2620 4610 6452 3477 3988 705 2192 73 3393 1711 4294 304 366 512 341 1870 3551 1630 2408 772 409 705 311 713 250 744 1461 2670 204 892 1588 1695 2745 1036 4676 566 4631 3683 225 9015 1255.7600000000 131 9015 8 8 1255.4400000000 1256.1500000000 0.7100000000 71 9584 1.0000000000 1 1 1255.7600000000 173.2500000000 8 60 173.2500000000 False False 304 51 72 177 81 143 179 379 9016 1259.3600000000 131 9016 94 94 1259.0100000000 1259.6400000000 0.6300000000 72 5975 0.7586206896 9 29 1259.3800000000 2022.7305104838 94 100 6802.6702127659 False False 5590 6444 5153 4231 4628 9462 6804 8077 9281 25954 3716 7827 4022 8598 4410 8059 7721 5534 6787 9327 6904 5282 5712 7476 6330 6378 13030 7266 5200 3714 7856 20884 5198 5836 4733 6280 4357 4962 5368 4722 7946 8829 3836 6067 5104 7904 4051 4840 6889 5866 4307 4493 4175 5801 6634 7445 7216 4432 5499 4530 3870 8061 3777 7377 4960 7140 7006 4693 3633 6329 8795 5085 5033 6408 5215 5493 6437 8376 4893 6197 15003 6450 6228 29613 9235 3726 6208 5422 5276 4742 5077 7749 5200 5767 9017 1263.0800000000 131 9017 87 87 1262.2000000000 1263.9400000000 1.7400000000 73 5373 2.0000000000 1 2 1263.1100000000 469.7773906854 87 100 1743.4137931034 False False 2646 969 991 341 626 2135 797 1713 1586 83 4068 1491 1171 2459 1073 668 803 834 2348 5967 1628 1344 1845 4934 1315 150 5197 922 330 852 2969 2262 292 972 1810 2550 1555 830 3445 1393 1014 1157 1513 4776 5707 2555 1733 916 327 5052 2900 2695 856 2456 365 353 1682 384 292 909 840 984 462 776 5567 615 1355 786 1468 2000 1437 291 2025 158 4170 815 555 3066 135 1597 1948 3585 4456 983 3215 924 458 9018 1271.7600000000 131 9018 6 5 1271.3200000000 1271.9600000000 0.6400000000 76 9591 1.0000000000 1 1 1271.7600000000 75.2000000000 5 67 75.2000000000 False False 78 93 71 61 73 9019 1275.1700000000 131 9019 37 35 1274.4500000000 1275.8000000000 1.3500000000 77 9590 1.0000000000 2 2 1275.0800000000 102.9205444394 35 100 68.4285714285 False False 61 69 74 108 73 64 60 62 75 66 67 73 61 64 69 54 72 59 65 80 65 84 51 61 61 55 55 93 74 107 57 65 66 52 73 9020 1283.1400000000 131 9020 5 5 1282.5700000000 1283.7100000000 1.1400000000 80 9589 1.0000000000 1 1 1283.1400000000 58.8000000000 5 33 58.8000000000 False False 50 53 54 62 75 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 9021 1290.8700000000 131 9021 88 88 1290.3400000000 1291.7000000000 1.3600000000 83 239 1.0000000000 3 9 1290.8400000000 533.0560465085 88 100 1653.9318181818 False False 1496 1109 565 1602 942 1434 853 1981 1128 2036 2308 2737 1860 1246 794 555 1159 2113 4178 2135 1496 721 1866 2389 6066 914 3935 1017 441 529 1097 827 3691 303 1498 3015 1075 1478 973 6707 1634 3297 584 3519 4193 2062 885 1658 738 1753 3845 3285 4015 1182 1189 288 1621 1619 1649 312 477 569 1437 695 958 2878 922 863 1126 965 618 802 165 941 534 1965 685 1332 1493 373 1071 2909 1172 2432 486 4548 1111 422 9022 1296.2800000000 131 9022 41 40 1295.8200000000 1297.3400000000 1.5200000000 85 311 0.3928571428 1 28 1296.2800000000 871.8866587804 40 100 1315.2750000000 False False 3126 217 99 399 60 1480 3280 565 79 2845 1139 450 508 2815 2188 2852 1985 354 3630 1906 2585 2367 1513 69 223 2600 2508 1094 1058 281 2409 2376 149 122 166 165 883 1263 546 257 9023 1301.7200000000 131 9023 110 86 1300.5600000000 1302.6400000000 2.0800000000 89 369 6.0000000000 1 1 1301.7200000000 745.8488372093 86 100 745.8488372093 False False 194 198 174 842 250 308 365 253 236 11655 678 812 448 221 295 98 134 774 486 197 160 119 225 314 737 6460 560 382 230 195 5817 650 86 188 690 117 173 139 912 118 884 144 816 765 681 90 216 251 855 787 403 439 159 238 492 135 766 126 238 98 83 339 349 218 235 296 124 136 219 123 102 138 4683 215 331 8130 172 215 320 433 126 657 117 561 232 116 9024 1309.9000000000 131 9024 88 88 1309.5600000000 1310.2600000000 0.7000000000 90 275 0.8750000000 6 16 1309.9300000000 264.8127765166 88 100 763.2045454545 False False 1184 1178 777 1049 412 1116 508 824 1401 990 251 634 245 655 425 1388 1570 622 583 1245 1561 493 641 613 423 792 316 1298 310 738 631 987 568 855 1742 470 802 718 651 410 1172 326 329 528 383 156 547 853 275 679 397 616 547 991 384 967 735 1475 914 1098 590 673 1193 320 409 1768 374 1017 1148 1217 983 439 596 1346 501 1164 599 961 1463 196 953 384 850 257 293 405 423 1192 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 9025 1320.3200000000 131 9025 88 88 1319.9500000000 1320.7400000000 0.7900000000 95 289 1.0000000000 9 24 1320.3000000000 491.9567578615 88 100 1342.0340909090 False False 929 757 821 2210 1354 1723 1643 2539 2072 502 2223 3368 1284 736 1126 1874 2334 2221 2407 1136 1843 331 1978 2112 1743 517 2431 1454 923 731 327 517 1226 1168 2203 1375 592 1482 620 1767 697 909 305 1080 3152 1594 522 1853 793 1783 3202 1333 1448 826 1547 1149 2019 2019 2482 1611 818 439 908 1517 1940 1234 1357 1126 756 802 539 502 881 1062 456 981 1499 601 1039 640 1426 1468 586 1798 364 1760 1049 1628 9026 1335.6700000000 131 9026 5 5 1335.5900000000 1335.7100000000 0.1200000000 103 404 0.8923076923 9 65 1335.6200000000 3036.6052033331 5 100 8629.0000000000 False False 12786 8783 7557 4661 9358 9027 1346.3200000000 131 9027 77 74 1345.9000000000 1347.1900000000 1.2900000000 110 396 5.0000000000 1 1 1346.3200000000 216.7297297297 74 100 216.7297297297 False False 144 265 617 179 394 607 64 506 226 66 131 199 451 166 200 97 72 191 244 138 128 97 407 65 321 149 186 77 362 136 141 80 174 143 228 96 110 207 138 98 438 117 189 223 112 213 135 172 311 109 754 108 288 342 179 432 921 286 219 187 152 132 148 147 93 109 220 60 169 138 89 63 310 173 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 9028 1351.0500000000 131 9028 71 68 1350.5800000000 1351.5400000000 0.9600000000 111 5319 0.7500000000 11 12 1351.0200000000 100.0000000000 68 100 378.2647058823 False False 152 90 79 609 233 530 142 117 1624 687 1024 408 526 385 86 246 297 170 435 54 787 147 243 93 132 359 202 511 228 213 230 582 627 160 519 937 1992 105 112 384 748 860 426 471 67 688 496 75 1045 117 359 221 277 137 140 121 68 244 107 356 128 374 180 822 127 284 207 120 9029 1355.4400000000 131 9029 6 6 1355.0000000000 1355.8200000000 0.8200000000 114 439 0.7857142857 8 14 1355.4300000000 213.2374418195 6 100 484.0000000000 False False 851 480 390 58 225 900 9030 1360.6000000000 131 9030 80 71 1359.3600000000 1362.3000000000 2.9400000000 115 9580 1.0000000000 1 1 1360.6000000000 143.4084507042 71 100 143.4084507042 False False 183 79 97 236 203 198 362 108 126 206 225 233 102 216 65 165 62 140 248 151 134 60 60 233 117 96 115 294 175 106 88 98 113 92 82 108 70 91 147 123 194 131 71 75 100 153 139 192 220 107 83 130 144 210 102 75 108 120 82 143 64 186 133 92 721 89 62 188 123 59 79 9031 1371.5200000000 131 9031 92 83 1369.1400000000 1371.9900000000 2.8500000000 118 5315 3.0000000000 1 1 1371.5200000000 212.5542168674 83 100 212.5542168674 False False 182 94 141 156 233 189 174 815 380 385 146 110 97 254 202 313 197 156 239 131 216 164 280 98 247 216 271 120 118 222 140 145 62 201 115 232 258 176 242 303 178 156 238 223 187 81 187 181 216 871 187 265 111 209 171 80 78 190 77 242 92 188 84 274 190 162 154 257 360 121 198 94 119 370 256 264 325 138 354 180 534 164 216 9032 1375.6700000000 131 9032 91 88 1375.0000000000 1376.7400000000 1.7400000000 119 9581 1.0000000000 1 1 1375.6700000000 400.8409090909 88 100 400.8409090909 False False 346 473 185 657 239 462 259 430 519 277 582 521 583 127 386 496 444 588 839 372 641 149 636 441 602 244 419 515 96 221 195 409 627 369 540 494 270 489 294 706 383 427 124 687 590 717 164 414 183 509 413 451 683 410 311 356 464 469 610 293 342 169 335 164 321 477 250 430 582 236 361 220 230 851 192 372 266 456 349 200 322 322 265 388 130 435 330 479 9033 1385.7700000000 131 9033 77 71 1385.2400000000 1386.5800000000 1.3400000000 123 9582 1.0000000000 1 1 1385.7700000000 134.4788732394 71 100 134.4788732394 False False 218 127 129 60 98 109 180 107 171 130 102 155 147 62 96 74 68 200 275 93 77 120 125 188 127 152 147 119 78 174 190 97 69 222 140 127 114 131 101 74 85 109 153 115 148 76 58 76 83 70 86 123 77 100 427 65 149 121 118 133 88 235 271 330 248 154 190 60 240 74 113 9034 1391.2300000000 131 9034 91 88 1390.1800000000 1392.0000000000 1.8200000000 125 477 0.8400000000 3 25 1391.2200000000 1111.8148579983 88 100 1950.7840909090 False False 1842 3291 1335 1996 941 1966 104 2238 2835 165 2177 1721 881 4068 898 208 4814 2264 1549 2962 6000 2298 2908 1779 1730 157 1802 4539 82 1092 60 2311 1824 147 6190 1436 1919 3059 3294 2320 4732 986 1929 1454 2946 1405 2883 1825 515 1115 2032 1853 1608 4352 1375 198 1524 5968 1295 148 1304 1517 4216 96 834 3212 1131 1389 3129 2466 1718 3191 143 2757 100 2653 83 205 3303 87 5248 1487 1965 1802 1549 1424 954 361 9035 1395.3800000000 131 9035 5 5 1394.9600000000 1395.6000000000 0.6400000000 127 468 0.2857142857 10 14 1395.3700000000 232.8513691655 5 100 255.0000000000 False False 333 244 172 161 365 9036 1401.9800000000 131 9036 72 65 1401.3300000000 1402.7900000000 1.4600000000 128 9583 1.0000000000 1 1 1401.9800000000 128.5076923076 65 100 128.5076923076 False False 99 162 254 72 109 75 125 182 96 111 72 167 196 100 94 61 72 71 268 166 94 58 253 121 223 72 77 122 352 160 176 254 190 207 78 73 181 144 218 156 159 70 142 117 230 68 139 54 136 60 139 73 64 78 101 105 65 81 107 118 103 123 69 124 67 9037 1406.4000000000 131 9037 56 52 1405.7500000000 1406.7800000000 1.0300000000 130 464 3.0000000000 1 1 1406.4000000000 128.0000000000 52 100 128.0000000000 False False 123 73 179 92 135 74 114 497 69 74 130 394 98 74 184 82 200 98 187 76 199 128 132 51 63 368 108 168 186 79 83 144 90 113 163 85 71 135 119 208 57 113 78 70 75 84 117 65 69 105 79 98 9038 1411.9000000000 131 9038 82 82 1411.4900000000 1412.3600000000 0.8700000000 132 521 0.9130434782 4 23 1411.8800000000 1202.1351926104 82 100 2189.6707317073 False False 2123 4090 1579 2132 1043 1762 148 2466 2601 3066 1433 1462 3912 1377 185 4059 1892 1621 2336 5483 2958 2964 1663 2374 2619 4378 62 1128 2331 2136 147 6039 2180 1913 3205 3625 3151 4009 1327 2079 1918 3505 2344 2626 1901 779 1033 2614 2118 2157 4524 1267 174 1794 4715 2333 212 1316 1477 3669 145 1117 2908 1355 1628 3273 2596 1750 2517 184 2807 2736 2901 97 4303 2015 1919 2538 1703 1964 1213 350 9039 1418.7100000000 131 9039 67 63 1417.4700000000 1419.3200000000 1.8500000000 135 8159 0.5000000000 4 4 1418.2800000000 837.9306036350 63 100 161.4285714285 False False 58 51 86 74 156 1228 138 247 89 108 105 78 160 185 90 61 107 62 174 666 99 118 108 537 61 74 72 62 91 134 104 170 72 64 127 122 114 105 152 186 143 103 98 83 71 151 147 95 116 151 59 73 60 51 429 138 1048 102 85 119 75 191 87 9040 1422.0200000000 131 9040 90 88 1421.5500000000 1423.5600000000 2.0100000000 136 515 0.8333333333 6 18 1421.9600000000 362.8548674201 88 100 943.7613636363 False False 1130 1099 762 646 410 1722 156 1478 1659 1134 550 348 430 694 665 771 906 254 677 1819 1613 417 1481 1204 1340 684 890 1302 75 514 574 930 2024 444 1625 1581 956 1427 1368 2282 1455 926 593 1592 913 804 625 958 437 618 1357 735 473 1716 1215 704 619 1725 653 586 515 923 1760 177 610 1437 588 1260 1052 1655 849 849 450 1180 541 1603 77 942 2000 97 1269 604 987 583 475 511 629 683 9041 1429.2000000000 131 9041 112 71 1427.3600000000 1431.1100000000 3.7500000000 138 9573 1.0000000000 1 1 1429.2000000000 101.0422535211 71 100 101.0422535211 False False 116 152 71 110 70 62 228 131 120 75 67 56 138 66 85 77 176 73 151 97 131 126 115 147 69 121 54 73 178 70 125 131 79 60 73 92 97 69 60 63 94 83 61 106 67 53 94 63 120 85 130 83 86 70 91 79 166 138 58 80 264 86 160 68 239 84 64 81 62 65 140 9042 1436.6400000000 131 9042 5 5 1436.2000000000 1436.7700000000 0.5700000000 141 7036 0.8333333333 9 12 1436.6000000000 119.4955945105 5 100 588.8000000000 False False 332 123 162 2040 287 9043 1440.4000000000 131 9043 10 9 1439.8100000000 1442.2200000000 2.4100000000 143 9574 1.0000000000 1 1 1440.4000000000 126.7777777777 9 100 126.7777777777 False False 59 172 57 60 175 135 61 167 255 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 9044 1445.6500000000 131 9044 5 5 1445.3700000000 1445.6600000000 0.2900000000 144 497 0.8684210526 12 38 1445.6500000000 899.3771024124 5 100 2494.6000000000 False False 1348 642 543 8774 1166 9045 1447.7300000000 131 9045 9 9 1446.6500000000 1447.8900000000 1.2400000000 145 9575 1.0000000000 1 1 1447.7300000000 72.5555555555 9 67 72.5555555555 False False 73 56 93 76 57 73 64 75 86 9046 1449.6800000000 131 9046 12 12 1449.0600000000 1450.3200000000 1.2600000000 146 6516 0.4000000000 2 5 1449.7600000000 205.8386637236 12 100 123.2500000000 False False 64 82 289 121 54 160 181 60 55 86 72 255 9047 1452.2600000000 131 9047 14 14 1452.0500000000 1452.6100000000 0.5600000000 147 9576 1.0000000000 1 1 1452.2600000000 78.1428571428 14 67 78.1428571428 False False 98 84 56 62 70 57 66 77 68 103 84 57 82 130 9048 1455.4400000000 131 9048 94 94 1454.9100000000 1455.9800000000 1.0700000000 149 9577 1.0000000000 1 1 1455.4400000000 339.3297872340 94 100 339.3297872340 False False 352 209 317 400 333 474 348 473 477 609 345 552 315 302 295 282 300 395 441 326 273 263 357 431 474 249 425 549 206 281 285 299 321 465 232 238 447 156 371 197 603 357 387 247 419 521 361 232 244 394 294 203 364 491 403 412 305 347 189 226 391 227 451 239 294 225 223 195 344 356 393 332 179 392 261 288 291 231 172 365 614 316 382 470 387 318 259 352 251 338 257 426 354 261 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 9049 1462.6800000000 131 9049 88 88 1461.9700000000 1464.1800000000 2.2100000000 150 549 0.8225806451 10 62 1462.7000000000 45039.1729376783 88 100 10663.5795454545 False False 1702 5018 65993 21527 21208 81283 605 4841 78964 1087 5393 13874 567 2540 33367 706 13613 17944 848 2074 10608 1827 4116 6128 35527 761 6088 8828 334 19002 649 2307 20099 411 13664 14142 1251 2168 5352 31388 5998 14842 1302 17889 7102 4453 1630 3269 17496 12200 8194 775 763 7459 1831 421 14827 11012 16407 1472 31809 1023 6057 453 25355 2689 25350 52591 6565 3715 1853 1977 281 3705 1028 1892 607 1009 2774 443 5658 887 1383 3968 1383 892 45357 545 9050 1466.2200000000 131 9050 58 57 1465.9900000000 1466.7500000000 0.7600000000 151 545 1.0000000000 1 2 1466.2600000000 213.4394982122 57 100 377.0701754385 False False 556 697 67 376 143 408 418 146 508 399 117 172 138 401 432 1191 117 271 527 74 350 223 319 580 130 127 211 555 69 105 133 417 129 280 80 304 99 189 413 394 491 844 240 827 562 551 276 148 2968 568 102 617 173 340 115 95 311 9051 1470.8100000000 131 9051 6 5 1470.1300000000 1471.0700000000 0.9400000000 153 9578 1.0000000000 1 1 1470.8100000000 70.8000000000 5 60 70.8000000000 False False 74 85 52 82 61 9052 1477.3100000000 131 9052 88 88 1476.7600000000 1478.3400000000 1.5800000000 156 736 0.8803418803 10 117 1477.3100000000 10637.2611341882 88 100 26739.9318181818 False False 63220 35074 32562 16217 6604 67241 1544 33746 50747 11243 20939 7921 5146 80704 6710 30818 29321 8137 17227 78629 33167 58815 22553 21067 11242 7195 23099 32558 1756 27269 7098 35273 18592 16683 43771 21607 52450 32764 24363 13724 31721 8639 36065 15324 24652 11984 59490 25865 4228 8498 38415 18791 15662 31607 18904 17961 10386 31915 12392 21865 22508 27573 31266 1603 6814 85942 10329 47672 27060 44201 41824 48164 12453 50652 7519 61745 1834 11766 70808 1035 37146 14296 50795 18893 28856 9618 7358 20224 9053 1482.8300000000 131 9053 5 5 1482.6600000000 1482.9000000000 0.2400000000 158 795 0.7058823529 3 34 1482.7800000000 1146.1867133703 5 100 1432.6000000000 False False 1651 1319 962 1317 1914 9054 1490.6600000000 131 9054 65 58 1490.1600000000 1491.2700000000 1.1100000000 160 6824 0.3000000000 1 10 1490.6000000000 342.2850854588 58 100 111.9137931034 False False 120 75 121 76 109 151 110 102 57 110 83 58 74 103 85 229 84 268 78 71 90 57 252 57 73 237 74 101 340 152 226 219 55 65 100 76 88 51 139 101 79 97 83 66 113 103 173 81 131 117 70 118 60 109 84 86 126 78 9055 1499.0000000000 131 9055 24 22 1498.0800000000 1500.3000000000 2.2200000000 162 9579 1.0000000000 1 1 1499.0000000000 92.5000000000 22 83 92.5000000000 False False 50 67 85 69 63 151 144 74 61 71 65 92 60 171 77 167 60 141 64 115 60 128 9056 1502.5000000000 131 9056 18 18 1502.2700000000 1502.8300000000 0.5600000000 162 6495 0.8421052631 7 19 1502.4600000000 1369.4059117431 18 100 2012.3888888888 False False 2480 2423 1675 2908 2659 440 989 1589 1376 1237 2118 1415 2733 297 5161 1192 2988 2543 9057 1509.3400000000 131 9057 47 43 1508.6800000000 1510.0600000000 1.3800000000 165 634 13.0000000000 1 1 1509.3400000000 297.5348837209 43 100 297.5348837209 False False 73 80 71 90 418 579 150 553 75 125 1115 381 64 93 200 718 89 115 70 655 709 891 345 511 65 732 146 830 67 99 56 67 62 69 93 70 120 56 55 611 787 562 77 9058 1513.9000000000 131 9058 8 8 1513.5300000000 1514.8000000000 1.2700000000 166 660 0.7551020408 19 49 1513.8300000000 146.9425502453 8 100 1270.5000000000 False False 3855 3365 55 964 70 77 630 1148 9059 1518.5600000000 131 9059 8 8 1518.1900000000 1519.0700000000 0.8800000000 169 9570 1.0000000000 1 1 1518.5600000000 210.8750000000 8 50 210.8750000000 False False 76 182 259 413 274 131 288 64 9060 1523.1100000000 131 9060 107 88 1521.6800000000 1525.0100000000 3.3300000000 170 691 12.0000000000 1 1 1523.1100000000 1519.2727272727 88 100 1519.2727272727 False False 845 575 991 293 857 955 499 493 702 27829 1348 458 148 928 181 630 336 427 1178 703 383 1325 497 1194 829 13017 2092 518 421 525 9661 647 967 284 664 730 483 1069 434 1250 629 602 270 941 1605 537 552 1070 113 227 1223 891 946 462 364 225 275 517 667 218 485 202 642 481 102 1562 1305 333 516 435 659 416 235 644 8743 571 208 21001 637 99 416 497 369 788 227 744 954 725 9061 1528.3800000000 131 9061 84 84 1528.0000000000 1529.0900000000 1.0900000000 171 859 0.4705882352 4 17 1528.3600000000 1101.9814675742 84 100 2364.4642857142 False False 2763 3167 1268 2292 871 3163 1100 3120 3431 2748 2242 1449 2580 1247 1760 2770 1626 2685 4147 4211 1287 2203 2479 3949 4218 2556 534 867 1751 3943 1204 3187 3247 2046 2252 2556 6323 3868 2194 1243 3649 5186 2691 1817 1999 826 2115 5003 2187 2506 3299 1614 1535 2130 4573 2510 1345 1100 1304 3695 670 1427 4747 1197 2667 2867 2407 1652 2173 877 2736 3086 481 97 4150 472 3107 1711 1886 2195 1085 2387 1401 1506 9062 1533.1700000000 131 9062 18 18 1532.6700000000 1533.7000000000 1.0300000000 172 9571 1.0000000000 1 1 1533.1700000000 89.7777777777 18 67 89.7777777777 False False 128 84 93 83 104 84 143 92 89 66 99 76 71 62 65 62 81 134 9063 1538.8900000000 131 9063 84 83 1538.5600000000 1539.2900000000 0.7300000000 174 9572 1.0000000000 1 1 1538.8900000000 293.6385542168 83 100 293.6385542168 False False 238 329 202 347 229 341 537 481 280 265 360 279 202 161 262 213 335 430 369 293 141 468 357 356 424 272 316 123 261 373 294 291 406 183 287 206 484 282 372 102 310 381 258 169 397 197 267 366 410 311 311 246 255 277 311 350 285 109 158 264 497 202 443 110 247 271 209 260 130 170 304 376 468 370 285 278 362 237 245 106 444 218 357 9064 1545.2400000000 131 9064 88 88 1544.8900000000 1545.4600000000 0.5700000000 179 892 1.0000000000 10 32 1545.1800000000 442.6983078295 88 100 1167.5568181818 False False 1617 1711 732 1118 413 1181 294 1177 1783 4773 416 829 481 657 614 1253 1228 938 1046 1922 1617 399 1026 913 1016 3736 749 1453 148 732 2481 1602 1426 896 1157 943 1037 964 920 1529 1335 853 472 1351 465 322 735 1118 246 705 738 836 960 1093 476 878 723 1386 998 674 1043 742 1418 174 513 3065 377 1780 1911 1295 1663 1038 429 3196 3230 2020 352 5051 2349 235 636 515 1060 489 474 858 533 1008 9065 1549.1300000000 131 9065 37 35 1548.4200000000 1549.9000000000 1.4800000000 181 7341 3.5000000000 2 2 1549.4700000000 100.0000000000 35 100 88.2000000000 False False 68 69 71 98 230 72 62 80 63 91 137 164 118 97 64 84 62 106 72 70 56 60 84 112 67 70 53 86 56 62 89 183 93 67 71 9066 1554.1600000000 131 9066 88 87 1553.7300000000 1554.7800000000 1.0500000000 184 820 0.9285714285 8 14 1554.1800000000 291.8526941363 87 100 708.4712643678 False False 567 623 328 1255 490 309 167 682 585 479 1072 1338 562 762 293 244 804 1592 1034 794 825 554 1071 539 768 555 872 839 455 591 246 328 1307 913 622 843 533 397 1222 829 670 678 1892 569 528 816 895 460 739 1620 857 954 524 774 295 811 460 1123 286 730 612 1090 264 510 689 500 598 1000 562 716 1301 221 774 469 515 414 426 829 304 249 1150 635 1406 526 1188 271 448 9067 1562.9000000000 131 9067 44 36 1562.0900000000 1564.6000000000 2.5100000000 187 6697 2.0000000000 2 3 1562.9000000000 178.1134099845 36 100 157.5277777777 False False 204 94 90 258 108 532 150 80 65 63 404 56 134 313 118 99 67 119 64 56 158 89 256 90 67 85 62 362 150 79 66 157 593 88 84 211 9068 1568.0400000000 131 9068 49 49 1567.6000000000 1568.3700000000 0.7700000000 189 840 1.5000000000 2 4 1568.0400000000 456.6349209899 49 100 499.7959183673 False False 870 163 59 802 125 166 587 188 719 1333 380 1182 469 60 676 67 401 75 1032 68 644 300 881 381 364 839 300 254 992 70 793 77 440 1519 133 249 423 703 175 1082 481 148 434 301 701 409 287 432 1256 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 9069 1571.5400000000 131 9069 88 88 1570.4500000000 1572.0300000000 1.5800000000 191 1052 0.9019607843 11 51 1571.5100000000 1443.3489885859 88 100 3765.6590909090 False False 1895 2636 5771 2868 6054 7562 785 6497 11653 6474 4103 3212 6389 1605 5318 188 1075 2908 13291 4909 2611 1568 6652 6307 4451 3258 6089 1772 339 3484 3733 1589 4789 463 1604 5133 1972 2428 1603 6429 2237 4198 939 3652 6300 4265 1046 4593 6911 2477 6333 11186 8704 2134 2477 261 2336 2564 3490 418 3252 826 1818 874 6483 6284 4124 6919 1862 1676 1741 1030 122 2801 2911 4702 594 5642 3077 353 2115 9062 2926 2916 884 10586 7591 219 9070 1579.4100000000 131 9070 11 11 1579.1000000000 1580.6800000000 1.5800000000 194 8844 0.3333333333 2 6 1579.4000000000 100.0000000000 11 83 93.1818181818 False False 165 70 63 107 68 117 121 59 70 91 94 9071 1583.6000000000 131 9071 40 37 1583.0400000000 1584.4600000000 1.4200000000 197 1034 3.3333333333 2 6 1583.6000000000 446.9927516117 37 100 503.5675675675 False False 664 115 133 94 631 761 263 96 494 1006 191 286 831 816 423 443 131 1135 540 845 1349 686 56 611 775 639 1085 84 656 767 91 108 136 439 470 570 212 a6d1946c-187d-4b00-aca7-7d9430cf6331 NA160001 (classified unknown) A160001 101 C16H38O6Si4 True False False 1 9072 1588.1400000000 131 9072 81 74 1587.6200000000 1588.9200000000 1.3000000000 200 8093 0.2857142857 2 7 1588.1400000000 190.8955054428 74 100 211.9324324324 False False 176 260 117 181 361 192 356 360 66 375 160 274 200 176 56 112 483 409 63 150 296 345 76 397 91 146 221 62 72 88 55 187 168 106 80 88 57 475 444 154 298 159 147 439 433 374 170 86 73 112 71 146 95 191 222 436 158 279 204 181 203 256 300 274 379 86 52 347 241 280 88 449 222 97 9073 1594.2900000000 131 9073 40 32 1593.4900000000 1595.8200000000 2.3300000000 204 7754 2.0000000000 1 1 1594.2900000000 153.4062500000 32 100 153.4062500000 False False 73 63 76 234 317 58 170 100 60 54 320 280 65 125 84 171 140 191 180 257 257 267 85 306 71 58 92 71 73 144 285 182 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 9074 1601.8100000000 131 9074 92 88 1600.1100000000 1604.7300000000 4.6200000000 206 932 0.6923076923 5 13 1601.7900000000 4631.7404922724 88 100 2220.9431818181 False False 1140 712 232 543 201 906 584 1835 249 1262 8071 213 7597 2516 526 177 325 98 10078 1130 894 1124 1230 3381 8578 1149 11591 429 179 591 632 3173 96 939 4031 568 1988 758 13450 867 2258 723 4593 12830 7411 51 1247 796 327 524 11792 6483 11890 887 1238 491 491 1108 627 97 62 308 843 917 336 3633 545 196 717 735 442 962 117 496 618 1298 64 1463 2046 659 729 3856 633 5656 577 6703 552 373 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 9075 1608.4800000000 131 9075 5 5 1608.1200000000 1608.6700000000 0.5500000000 208 915 0.7000000000 12 20 1608.3000000000 217.0247230835 5 100 476.0000000000 False False 625 986 366 179 224 9076 1613.4200000000 131 9076 97 85 1611.8100000000 1614.6500000000 2.8400000000 210 977 1.6666666666 2 3 1613.4500000000 144.5225656471 85 100 1186.1882352941 False False 2853 429 136 581 507 121 599 316 65 195 2133 87 3369 875 878 548 118 5381 4006 185 627 1084 263 2728 164 2480 539 375 72 70 117 1550 438 1070 2647 1938 778 377 2337 96 2676 350 2844 2788 3148 651 278 278 319 2898 4494 4708 604 630 494 387 137 969 451 66 70 86 590 210 4953 538 103 212 245 84 498 336 199 3766 350 161 407 434 3864 2167 2924 317 5067 421 522 9077 1619.3100000000 131 9077 71 64 1618.7000000000 1620.6000000000 1.9000000000 215 9565 1.0000000000 1 1 1619.3100000000 201.1093750000 64 100 201.1093750000 False False 136 106 263 99 115 258 328 388 174 91 251 433 195 103 109 179 125 432 405 119 64 72 253 151 254 130 95 76 497 143 242 124 371 414 301 120 114 253 486 324 484 108 98 312 84 302 69 99 68 184 63 106 104 106 255 86 151 70 124 322 103 221 481 78 9078 1629.0400000000 131 9078 56 56 1628.3000000000 1629.9900000000 1.6900000000 220 1259 0.8400000000 11 125 1629.1000000000 11895.9184577250 56 100 13948.7500000000 False False 22609 469 154 5021 4333 354 124 31668 34668 18607 4314 44359 39870 13934 938 3503 64 43105 2227 402 1040 3536 18009 1470 8300 51148 25847 11151 1765 92 49790 34504 32847 799 4318 3748 455 3497 50458 93 422 3015 755 12455 2371 2973 39193 2252 1268 2375 32615 20578 18940 9003 53230 6095 9079 1632.4100000000 131 9079 19 17 1631.5700000000 1634.0300000000 2.4600000000 221 9564 1.0000000000 1 1 1632.4100000000 243.7058823529 17 60 243.7058823529 False False 69 71 96 90 83 1079 109 64 1216 103 77 67 62 77 65 57 758 9080 1635.7800000000 131 9080 22 20 1634.7900000000 1636.7500000000 1.9600000000 222 9568 0.6666666666 1 3 1635.7600000000 104.6996219186 20 100 266.9000000000 False False 1725 167 102 112 69 137 114 72 89 186 75 66 193 70 65 110 111 80 62 1733 9081 1641.7600000000 131 9081 38 29 1638.9000000000 1642.2500000000 3.3500000000 227 9567 1.0000000000 1 1 1641.7600000000 113.4482758620 29 100 113.4482758620 False False 74 85 95 96 130 280 138 123 142 63 143 81 130 86 122 141 114 68 213 90 50 116 120 76 162 77 75 79 121 9082 1645.4400000000 131 9082 84 81 1645.1000000000 1646.0500000000 0.9500000000 228 1343 5.6666666666 1 3 1645.4400000000 160.0004097264 81 100 1343.2592592592 False False 1029 1008 183 4550 235 127 652 150 250 2000 1847 5484 886 513 902 2307 2804 671 822 852 754 539 3378 129 1717 966 135 219 63 459 1721 1499 3069 717 728 810 1977 455 2299 655 4582 1630 1872 569 460 571 7425 2012 2121 1702 1487 811 6984 601 8022 180 409 642 119 573 752 545 339 1321 705 420 812 398 65 939 207 353 83 669 2556 1035 1149 691 2419 884 129 9083 1649.4200000000 131 9083 23 22 1648.5500000000 1649.9800000000 1.4300000000 230 9566 1.0000000000 1 1 1649.4200000000 111.9090909090 22 100 111.9090909090 False False 54 82 78 317 72 106 89 218 61 137 63 54 62 83 81 52 128 198 74 334 66 53 9084 1654.7200000000 131 9084 69 65 1654.0800000000 1656.5200000000 2.4400000000 232 6390 1.0000000000 1 2 1654.7000000000 123.3778039292 65 100 114.5230769230 False False 73 112 70 114 152 91 147 164 126 80 61 99 121 243 138 87 72 195 153 197 59 175 73 71 152 78 113 67 200 84 135 137 200 147 147 95 149 177 156 80 65 108 104 124 70 61 71 68 160 80 61 84 75 103 119 98 132 50 74 184 78 148 175 91 71 9085 1659.9000000000 131 9085 31 28 1658.5400000000 1661.2900000000 2.7500000000 235 9569 1.0000000000 1 1 1659.9000000000 82.2142857142 28 67 82.2142857142 False False 94 82 91 126 63 123 87 91 50 95 60 75 63 103 72 111 85 75 76 57 90 69 58 83 80 64 66 113 9086 1663.6800000000 131 9086 5 5 1663.5900000000 1664.0000000000 0.4100000000 236 1145 0.7777777777 5 63 1663.6800000000 4773.6769709585 5 100 7729.0000000000 False False 10130 6235 4422 7507 10351 9087 1666.8900000000 131 9087 78 77 1666.1700000000 1669.4200000000 3.2500000000 236 1137 0.5625000000 7 48 1666.8900000000 25363.6715650000 77 100 9801.4935064935 False False 3334 2326 450 839 735 673 1103 3109 40059 66 53482 3811 2747 130 23153 1004 1076 4400 5893 6980 39919 51830 1286 516 1350 11896 59 3468 26737 1478 5838 3127 32063 460 25269 1880 22448 61173 55330 3314 2593 1244 512 53117 18134 51065 2960 5753 694 479 1180 1626 174 1286 3741 449 3680 1519 163 2453 1358 645 1024 71 972 5656 66 2464 1984 2403 15969 1744 36669 2001 21974 1728 354 9088 1672.2100000000 131 9088 43 39 1671.6400000000 1673.3300000000 1.6900000000 237 9650 1.0000000000 1 1 1672.2100000000 89.7948717948 39 83 89.7948717948 False False 88 73 82 119 81 99 136 80 157 134 80 59 67 69 74 63 94 71 52 78 70 72 76 266 90 89 135 94 58 88 64 69 54 102 84 90 78 104 63 9089 1675.5800000000 131 9089 8 8 1675.3200000000 1676.0000000000 0.6800000000 239 9649 1.0000000000 1 1 1675.5800000000 97.2500000000 8 40 97.2500000000 False False 58 79 65 73 98 63 58 284 9090 1679.9700000000 131 9090 44 42 1678.8000000000 1680.5700000000 1.7700000000 241 9651 1.0000000000 1 1 1679.9700000000 98.0000000000 42 100 98.0000000000 False False 64 61 85 62 176 135 74 54 63 82 238 164 122 140 65 69 97 113 118 78 67 90 68 93 106 62 57 113 62 51 118 149 55 87 152 240 86 75 61 91 72 101 9091 1683.1200000000 131 9091 75 75 1682.8100000000 1683.6700000000 0.8600000000 242 6125 1.5000000000 2 2 1683.1400000000 100.0000000000 75 100 201.2666666666 False False 125 210 149 174 117 153 97 292 246 259 217 221 165 97 62 94 222 315 342 277 177 191 316 355 473 245 146 298 89 240 331 79 125 143 493 117 287 226 427 334 90 261 75 161 322 341 181 187 150 67 138 328 268 72 53 105 61 73 409 188 200 126 97 65 174 343 205 237 260 217 97 63 342 137 76 9092 1686.3400000000 131 9092 6 5 1685.9000000000 1687.1500000000 1.2500000000 243 9646 1.0000000000 1 1 1686.3400000000 105.2000000000 5 100 105.2000000000 False False 154 65 73 123 111 9093 1691.7800000000 131 9093 62 48 1690.6000000000 1693.2200000000 2.6200000000 244 9645 1.0000000000 1 1 1691.7800000000 102.8750000000 48 100 102.8750000000 False False 80 91 97 74 89 114 63 107 136 71 217 78 81 91 120 117 230 64 62 107 121 55 164 126 67 84 71 216 152 99 61 77 66 71 63 61 88 96 71 161 101 105 53 178 67 229 77 69 9094 1700.5900000000 131 9094 91 88 1699.7600000000 1701.2900000000 1.5300000000 248 9648 1.0000000000 1 1 1700.5900000000 293.9318181818 88 100 293.9318181818 False False 69 135 114 229 129 124 416 105 91 2156 317 182 195 93 151 187 257 244 123 211 110 176 201 182 2033 142 155 397 99 1417 71 228 158 98 195 178 62 105 190 111 223 82 373 302 371 198 207 153 63 234 228 234 134 87 90 223 84 148 161 121 150 199 67 163 81 670 78 99 80 141 239 93 275 166 173 1661 192 580 2690 158 541 265 119 438 129 234 125 508 9095 1704.5200000000 131 9095 6 6 1704.2000000000 1704.7000000000 0.5000000000 250 9647 1.0000000000 1 1 1704.5200000000 246.0000000000 6 67 246.0000000000 False False 269 79 224 478 69 357 9096 1706.5800000000 131 9096 32 32 1706.2400000000 1706.9800000000 0.7400000000 250 1607 2.0000000000 1 1 1706.5800000000 132.9062500000 32 100 132.9062500000 False False 74 59 79 182 149 128 212 60 76 141 115 113 66 110 88 92 125 351 97 74 224 387 152 186 161 79 60 109 52 123 250 79 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 9097 1709.8600000000 131 9097 94 94 1709.6200000000 1710.2300000000 0.6100000000 251 1469 0.9791666666 11 48 1709.8600000000 1131.6434359763 94 100 2866.2234042553 False True 2307 3425 3003 2856 2568 3991 4659 4461 4984 797 3782 4971 4008 2496 2296 1196 1888 3870 5776 5250 3651 1807 4050 3874 4435 586 574 5279 2724 2939 1467 421 2404 3822 2381 2748 3815 2231 2204 2607 6164 2286 3430 1089 2789 5643 3777 294 1509 3499 2667 340 3598 5410 4263 3123 3193 2596 1830 208 3079 3553 3857 1727 1905 966 2192 303 3361 3528 6056 1288 238 3578 2819 2128 2192 1604 694 3175 598 4658 3765 902 3971 2578 2969 3989 2839 2583 1121 5846 2961 2091 9098 1713.6900000000 131 9098 29 29 1713.4500000000 1714.2500000000 0.8000000000 252 1495 0.8181818181 18 33 1713.5800000000 2119.5256680438 29 100 578.0689655172 False False 58 92 92 3598 111 70 2631 67 66 1917 81 58 69 107 72 54 96 83 56 92 107 76 2647 76 4049 107 72 81 79 9099 1718.1500000000 131 9099 27 26 1717.5400000000 1718.6100000000 1.0700000000 254 7227 1.5000000000 2 2 1718.1500000000 100.0000000000 26 100 103.3076923076 False False 111 85 76 100 212 56 70 108 94 125 62 67 127 66 72 59 72 100 144 99 79 112 116 62 162 250 9100 1722.7000000000 131 9100 89 84 1722.0600000000 1723.2600000000 1.2000000000 256 1422 9.6666666666 2 3 1722.7500000000 100.0000000000 84 100 1116.2857142857 False False 285 213 147 164 164 526 298 144 25090 185 559 141 338 379 198 151 707 167 169 240 223 723 11525 413 111 259 103 9273 93 493 169 276 370 159 257 188 669 264 382 63 1175 223 93 72 158 271 242 481 760 1054 210 244 268 150 96 327 251 75 68 307 253 429 190 179 152 245 146 78 89 153 101 7126 107 359 18591 125 273 115 472 95 108 824 406 349 9101 1726.7800000000 131 9101 71 69 1726.4000000000 1727.4700000000 1.0700000000 257 6394 0.1333333333 8 30 1726.7000000000 419.6737625841 69 100 226.7536231884 False False 104 101 325 60 56 85 204 139 1028 315 366 277 92 70 311 329 146 184 87 263 299 251 756 381 96 572 113 212 68 100 159 87 430 252 82 442 321 85 177 70 243 358 334 135 93 123 232 161 312 100 97 132 80 82 91 56 93 799 160 69 1145 150 78 126 254 82 169 324 73 9102 1733.1600000000 131 9102 40 34 1732.5700000000 1735.0800000000 2.5100000000 259 1808 2.6363636363 4 11 1733.2200000000 3608.5103785023 34 100 796.3823529411 False False 104 98 51 6058 71 100 163 149 85 3795 155 4434 90 63 79 110 96 70 72 133 63 91 112 95 172 54 3336 107 6554 105 78 108 114 112 9103 1738.5000000000 131 9103 101 84 1737.9500000000 1740.1000000000 2.1500000000 260 9644 1.0000000000 1 1 1738.5000000000 189.7380952380 84 100 189.7380952380 False False 116 81 105 260 159 116 183 316 243 98 324 417 308 70 60 68 80 309 410 316 252 112 299 259 251 331 168 106 78 89 169 265 142 87 231 133 94 104 420 75 242 78 132 403 348 87 240 111 191 359 330 299 65 197 76 222 208 293 67 68 147 121 347 163 150 158 156 71 69 228 74 279 160 143 315 116 107 334 198 150 72 479 106 75 9104 1742.9200000000 131 9104 5 5 1742.8400000000 1743.2100000000 0.3700000000 262 1717 0.8333333333 15 24 1743.0400000000 181.5564968741 5 100 354.0000000000 False False 669 303 250 139 409 9105 1747.9000000000 131 9105 88 88 1747.5100000000 1749.4200000000 1.9100000000 265 1779 1.3333333333 3 3 1747.9000000000 100.0000000000 88 100 875.3295454545 False False 825 700 229 462 605 592 1139 988 527 2379 501 719 1314 467 1049 1049 586 601 1806 790 557 291 912 822 1664 2251 1393 437 646 334 1387 315 1338 540 816 981 529 926 734 1583 881 1032 209 2461 818 598 395 601 912 571 1367 1788 2454 730 887 719 532 494 799 527 330 241 999 757 1222 873 641 603 882 517 321 324 574 474 1511 524 1047 2647 434 674 479 1211 462 514 136 1967 1121 985 9106 1754.9400000000 131 9106 85 84 1754.4000000000 1755.4100000000 1.0100000000 269 1688 0.5000000000 2 6 1754.9500000000 1100.6817641789 84 100 404.4880952380 False False 708 410 265 158 303 547 1126 305 422 188 203 307 393 410 987 291 206 314 493 216 228 348 209 363 239 214 676 352 208 357 288 406 251 509 397 316 318 676 278 237 757 207 149 365 360 399 220 305 380 937 406 251 563 151 166 214 521 421 301 732 1016 450 431 537 389 458 438 238 354 471 345 63 370 1244 409 768 191 360 321 309 194 424 391 879 9107 1758.3600000000 131 9107 25 24 1757.5800000000 1758.9600000000 1.3800000000 270 9643 1.0000000000 1 1 1758.3600000000 131.0000000000 24 100 131.0000000000 False False 73 65 73 278 112 138 79 111 150 90 172 67 218 104 119 76 267 138 172 60 106 61 167 248 9108 1762.1200000000 131 9108 8 8 1761.8300000000 1762.3900000000 0.5600000000 271 9641 1.0000000000 1 2 1762.0600000000 100.0000000000 8 50 85.0000000000 False False 87 77 79 65 61 151 104 56 9109 1766.5500000000 131 9109 93 80 1765.2100000000 1767.8200000000 2.6100000000 272 9642 1.0000000000 1 1 1766.5500000000 239.0375000000 80 100 239.0375000000 False False 117 150 96 135 232 127 190 138 584 101 456 149 110 263 86 78 311 259 91 57 198 145 439 522 825 206 170 108 428 123 68 423 277 80 89 421 140 506 105 426 1311 969 188 207 79 722 158 382 108 143 254 72 73 199 148 80 231 319 115 143 118 191 125 67 81 183 122 223 192 145 396 61 145 202 290 110 355 300 91 396 9110 1776.9300000000 131 9110 82 76 1776.0400000000 1777.4000000000 1.3600000000 276 1636 5.3333333333 3 3 1776.9300000000 328.7751757496 76 100 421.7500000000 False False 176 187 74 69 98 240 212 104 5472 124 266 102 155 225 96 259 161 90 145 133 340 2906 238 56 147 59 2879 294 176 99 220 80 132 143 286 184 194 419 73 108 212 94 234 396 314 104 103 145 95 103 172 149 70 170 210 233 130 89 115 191 61 57 57 166 78 3713 86 278 5311 118 190 268 85 418 261 156 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 9111 1784.9000000000 131 9111 47 41 1783.5100000000 1785.6600000000 2.1500000000 278 1664 0.2777777777 15 36 1785.2200000000 755.4011321335 41 80 142.1951219512 False False 66 172 60 84 343 62 60 82 55 68 771 71 192 108 96 76 65 98 105 95 652 347 55 59 90 330 59 89 58 71 115 67 65 77 86 124 102 141 70 327 117 9112 1790.2300000000 131 9112 102 88 1789.6100000000 1792.0400000000 2.4300000000 280 2178 2.0000000000 7 23 1791.2200000000 13395.3715627708 88 100 2313.9659090909 False False 170 335 506 230 496 715 255 481 879 46932 513 382 236 372 383 228 175 324 228 342 374 334 502 371 453 28937 979 337 197 330 27718 236 501 147 324 426 155 91 249 711 277 422 205 381 850 460 241 431 437 183 1057 294 73 259 310 217 233 373 363 145 438 94 243 199 507 393 258 920 307 232 225 231 87 363 26289 296 206 44732 383 142 231 316 223 184 187 432 536 210 9113 1793.4600000000 131 9113 13 13 1793.1500000000 1793.7500000000 0.6000000000 280 2195 0.4500000000 3 20 1793.3000000000 476.3231299929 13 83 461.4615384615 False False 234 961 104 77 742 269 62 1248 703 174 337 102 986 9114 1800.1100000000 131 9114 7 7 1799.8000000000 1800.3300000000 0.5300000000 283 2160 2.1666666666 2 6 1800.1600000000 534.4100504241 7 67 643.0000000000 False False 932 395 135 1622 735 130 552 9115 1804.6100000000 131 9115 88 88 1803.1200000000 1806.1900000000 3.0700000000 284 2051 0.8278688524 8 122 1804.6200000000 10218.5864335398 88 100 32644.7045454545 False False 59840 62018 25397 68103 12530 49281 6405 21492 40165 9370 11570 50173 6294 33693 9610 39190 77252 58310 10037 76385 65573 32457 28838 12721 22360 7143 8834 51830 8930 26676 6748 51476 27938 30156 73939 28440 46477 18027 52151 23206 66054 13016 20148 27138 17172 8517 30987 21428 11000 55165 20169 7958 9914 69077 18105 32465 61272 67298 54446 30472 14942 25154 60932 5689 12100 80974 10549 48648 63411 46874 36722 27449 18865 54996 4986 66147 11119 12780 72799 3671 61016 8454 51190 9787 20098 6381 9142 35023 9116 1813.6400000000 131 9116 88 88 1812.2000000000 1814.2600000000 2.0600000000 287 1879 24.0000000000 1 2 1813.6400000000 166.2794232652 88 100 55411.6363636364 False False 45153 31839 30678 92873 102209 55119 93936 60751 61057 690 59663 88344 69611 49915 90105 5193 75128 90207 62278 76008 90046 38278 67107 61039 61525 658 61506 68396 91630 22266 378 40357 69073 3168 95191 87774 27614 68918 31342 60703 38722 69649 22126 68025 61008 61861 44450 70462 92176 102984 59114 60403 59749 41427 83964 3368 103735 89355 82677 4165 14382 18532 39824 109223 89632 73895 90530 37266 31514 48104 30799 34967 1924 38949 269 47351 108505 609 50821 91866 76015 65427 47624 63460 25657 58642 69899 3392 9117 1820.7700000000 131 9117 71 53 1815.2700000000 1822.8600000000 7.5900000000 288 9638 1.0000000000 1 1 1820.7700000000 28200.7358490566 53 100 28200.7358490566 False False 64 73418 95578 36504 413 7712 66061 68 77144 70161 47038 124 58 64 92 34783 7793 412 46532 100 92 66794 65 45233 110 39785 48124 100 70 79752 94589 46551 50932 44430 64089 80 95646 64 57492 94 52 74210 76952 60 126 113 259 141 240 71 60 44084 60 9118 1826.9700000000 131 9118 85 56 1823.9700000000 1828.5600000000 4.5900000000 291 9639 1.0000000000 1 1 1826.9700000000 114.6428571428 56 83 114.6428571428 False False 137 71 66 155 82 162 84 79 178 142 83 157 98 175 116 114 81 118 91 86 92 91 54 104 55 85 94 83 282 62 141 101 124 88 190 135 114 159 165 174 77 70 85 150 109 133 88 106 99 64 106 74 68 172 145 206 9119 1831.7800000000 131 9119 23 21 1829.8800000000 1832.6100000000 2.7300000000 293 9640 1.0000000000 1 1 1831.7800000000 95.9047619047 21 83 95.9047619047 False False 90 78 61 58 82 64 75 135 88 58 98 110 78 142 94 137 92 57 227 58 132 9120 1835.6600000000 131 9120 8 8 1835.0400000000 1836.0800000000 1.0400000000 294 1829 0.7282608695 32 92 1835.6200000000 257.5129165222 8 100 1049.0000000000 False False 2954 1402 64 1115 61 483 2258 55 9121 1840.1200000000 131 9121 88 88 1839.4000000000 1840.9700000000 1.5700000000 296 2592 3.4285714285 3 7 1840.2200000000 416.8641832166 88 100 827.0454545454 False False 357 532 666 825 498 703 1204 1076 817 4596 360 1239 1019 566 249 377 674 876 1032 841 824 381 674 719 1218 1974 1270 800 689 365 1533 375 1088 479 1147 1844 370 417 571 2881 389 1397 211 695 757 437 166 979 612 459 1687 1237 754 675 372 529 760 1032 2098 471 194 201 409 743 813 1128 275 595 289 556 205 116 231 341 840 621 687 2975 805 388 1068 1541 480 201 158 2031 637 409 9122 1845.4000000000 131 9122 65 58 1844.5700000000 1846.5500000000 1.9800000000 298 9637 1.0000000000 1 1 1845.4000000000 84.4310344827 58 100 84.4310344827 False False 91 89 88 136 89 137 95 66 65 100 83 59 95 76 99 116 73 147 64 91 72 70 75 70 73 61 94 84 74 82 79 76 111 112 128 94 52 81 52 52 59 125 70 65 67 83 97 73 75 55 119 90 96 86 88 65 72 61 9123 1848.1300000000 131 9123 6 6 1847.3300000000 1848.6600000000 1.3300000000 301 2516 1.3333333333 1 3 1848.2300000000 385.6027852309 6 100 1061.3333333333 False False 2707 393 649 369 308 1942 9124 1850.9200000000 131 9124 88 88 1850.4700000000 1851.8600000000 1.3900000000 301 2495 0.4640000000 12 125 1851.0500000000 39410.8389324896 88 100 6482.0113636363 False False 9101 1929 942 701 1073 3151 825 3323 1246 6099 1491 229 10668 1500 1454 950 274 297 29739 16783 386 1331 4062 2312 14295 7138 9716 324 363 1922 2863 685 48666 791 446 41974 6675 2018 1071 49453 994 33413 625 38788 3106 1464 1109 3417 811 248 8588 33653 18520 1431 1993 1284 389 478 1401 1060 899 468 1396 878 1285 25814 612 2123 1074 1523 1259 716 476 2122 5923 10882 767 6881 2120 284 321 22569 7880 903 730 27244 1526 704 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 9125 1856.5200000000 131 9125 84 84 1856.0600000000 1856.9500000000 0.8900000000 303 2480 0.0967741935 2 31 1856.5500000000 1635.6547363917 84 100 689.7857142857 False False 301 507 295 1034 396 335 249 1006 615 1707 1761 876 563 419 149 450 1344 1535 866 956 432 1179 1360 860 1756 700 172 149 554 603 121 646 603 330 506 443 1152 443 628 302 510 2311 1681 376 878 414 61 1175 1979 1400 960 470 638 95 1145 899 1386 68 209 259 378 235 591 887 308 408 443 449 399 313 80 436 712 211 790 181 723 1022 519 1001 286 1648 541 164 9126 1860.4300000000 131 9126 86 86 1860.1100000000 1861.1400000000 1.0300000000 304 2475 60.0000000000 1 1 1860.4300000000 4664.8255813953 86 100 4664.8255813953 False False 6355 973 421 410 645 1854 429 1853 530 6590 745 61 7177 894 893 569 104 22776 11272 137 652 2979 1256 10464 5087 6237 203 1233 3117 247 35991 435 124 30428 4716 1523 513 34732 464 23913 297 29972 1815 873 616 1852 386 67 5127 23137 15285 790 1314 847 150 148 614 663 471 234 725 465 694 18303 404 1130 478 728 583 391 288 1121 4095 7170 423 7253 1019 147 93 15800 5313 517 348 18802 799 426 9127 1866.3800000000 131 9127 93 70 1863.5600000000 1868.1900000000 4.6300000000 305 2379 87.0000000000 1 1 1866.3800000000 3307.8142857142 70 100 3307.8142857142 False False 69 160 116 81 407 123 156 52562 80 127 160 98 96 112 86 168 122 137 87 108 90 144 45208 151 132 131 26723 84 94 109 211 250 53 89 106 272 72 170 222 87 100 79 96 249 112 120 84 128 195 352 96 80 289 75 158 100 86 72 106 36681 67 122 61692 143 93 176 161 105 172 105 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 9128 1871.0400000000 131 9128 42 40 1870.3500000000 1872.2300000000 1.8800000000 307 2280 0.6451612903 20 62 1872.0900000000 1305.4146789123 40 100 931.9250000000 False False 139 84 120 54 66 93 8025 130 75 154 225 101 61 5558 115 3994 250 184 90 174 148 174 117 94 360 125 83 87 63 258 72 57 88 6186 148 8796 89 206 138 296 9129 1874.7700000000 131 9129 5 5 1874.3800000000 1875.0400000000 0.6600000000 308 3203 5.5000000000 2 2 1874.1400000000 100.0000000000 5 67 1677.2000000000 False False 1813 73 2897 1800 1803 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 9130 1876.7700000000 131 9130 85 84 1875.8900000000 1877.6000000000 1.7100000000 308 3174 0.7454545454 11 55 1876.8000000000 32594.4500681567 84 100 5525.6071428571 False False 4520 1370 1137 606 1230 2617 1975 3237 1507 17889 430 7624 857 1117 779 198 498 17616 11867 335 825 2065 2710 9281 11775 7039 329 1086 1093 8118 988 36580 1445 416 31844 3996 1364 701 38040 507 27159 303 22246 571 3687 851 337 5786 22114 8692 519 1766 1625 281 211 1539 1427 863 243 661 2306 1263 22066 447 1933 851 899 1114 434 508 2860 11812 8846 1995 19400 1467 985 274 17473 5760 523 19353 1451 1639 9131 1881.8800000000 131 9131 93 87 1881.2700000000 1883.9900000000 2.7200000000 311 3064 0.4814814814 6 81 1881.8200000000 18063.3501391566 87 100 3162.1379310344 False False 10569 527 508 400 277 973 232 2848 1410 2120 2472 814 9632 1094 587 447 567 616 21189 16445 680 842 3641 2491 6486 1486 3267 418 68 473 961 852 1325 102 1262 1028 8296 2404 727 3769 540 867 507 1139 3972 2609 871 2002 435 259 3569 19451 20855 916 1605 284 653 754 596 277 615 605 661 138 1521 19538 578 809 678 1661 663 774 153 1550 1548 12986 82 2007 1989 848 14972 8763 2182 544 21386 1084 305 9132 1887.6000000000 131 9132 31 25 1886.2700000000 1889.5300000000 3.2600000000 311 9636 1.0000000000 1 1 1887.6000000000 88.5200000000 25 83 88.5200000000 False False 61 88 79 58 164 194 110 96 68 69 67 62 60 72 79 221 57 101 94 84 62 69 85 51 62 9133 1893.6300000000 131 9133 70 67 1893.0100000000 1894.2500000000 1.2400000000 313 3335 5.0000000000 1 1 1893.6300000000 316.8805970149 67 100 316.8805970149 False False 1380 72 56 417 74 98 61 450 198 118 150 638 70 546 487 76 119 133 346 535 125 250 116 59 742 113 318 692 363 73 422 197 363 2774 119 87 135 144 114 668 2266 144 188 277 306 99 93 257 55 55 517 224 78 85 177 173 145 237 98 280 70 379 231 110 382 126 281 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 9134 1897.2900000000 131 9134 75 73 1896.8900000000 1898.2600000000 1.3700000000 314 3345 0.5263157894 7 38 1897.2500000000 3823.7072791388 73 100 809.6849315068 False False 505 167 135 87 115 262 266 386 188 2188 145 1057 108 114 89 2580 1646 119 186 303 1135 1433 992 141 128 1047 168 4668 262 3996 494 127 60 4774 3490 2443 212 134 60 466 87 769 2907 1007 83 337 180 197 169 99 367 106 3015 78 244 103 132 153 52 386 1455 1324 250 2327 193 152 2272 814 119 67 2445 157 185 9135 1906.5600000000 131 9135 159 88 1903.2200000000 1910.2800000000 7.0600000000 315 3396 12.0000000000 1 1 1906.5600000000 199.6022727272 88 100 199.6022727272 False False 177 81 76 81 147 374 168 167 135 1533 166 76 116 103 105 191 228 86 87 125 177 93 111 81 158 77 2245 115 93 123 865 81 60 272 119 70 187 119 243 166 95 58 269 162 169 71 86 105 98 224 133 105 562 160 224 81 74 77 160 116 96 89 88 178 96 153 149 164 109 132 64 81 89 67 87 728 77 79 878 84 234 214 189 232 72 215 139 76 9136 1914.6800000000 131 9136 98 82 1913.7600000000 1917.3400000000 3.5800000000 316 2693 0.3076923076 1 13 1914.9400000000 587.3659393233 82 100 567.6585365853 False False 219 254 326 522 271 581 215 1137 527 2568 481 1274 556 194 270 304 532 879 596 613 141 1021 1136 886 1395 575 430 76 235 1017 453 769 457 684 220 461 259 1330 237 636 68 538 689 473 279 1035 290 742 593 742 637 295 659 642 589 1148 171 213 207 208 360 666 135 394 334 346 345 114 538 1466 548 134 2271 872 189 443 577 307 243 94 835 382 9137 1920.9900000000 131 9137 64 59 1920.3600000000 1922.0100000000 1.6500000000 316 2771 3.0000000000 1 1 1920.9900000000 356.5254237288 59 100 356.5254237288 False False 1099 71 308 163 104 88 73 83 223 129 174 333 750 341 66 220 110 537 100 240 73 277 792 486 584 341 677 139 458 3223 194 130 165 100 221 737 3357 105 218 172 147 80 53 260 111 380 221 66 123 72 83 116 185 439 210 161 58 507 102 9138 1927.9400000000 131 9138 47 45 1926.8100000000 1928.9300000000 2.1200000000 322 2809 2.0000000000 1 1 1927.9400000000 246.2222222222 45 100 246.2222222222 False False 678 119 59 227 93 142 77 113 144 369 241 106 223 264 95 153 120 391 186 382 194 264 85 259 1657 140 85 371 1736 78 88 75 102 101 181 141 84 137 62 338 165 104 150 235 66 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 9139 1932.7100000000 131 9139 79 75 1932.1500000000 1933.7300000000 1.5800000000 323 2972 0.4285714285 11 14 1932.7400000000 131.5181608711 75 100 320.7600000000 False False 491 272 320 172 1060 330 378 384 98 329 302 392 367 340 122 320 466 310 124 279 261 406 466 205 142 277 70 376 97 709 556 251 430 333 744 377 407 65 520 117 77 420 227 510 497 659 373 602 200 79 253 271 261 104 76 537 197 196 480 308 307 182 330 117 117 253 157 222 89 496 498 276 577 277 167 9140 1935.3000000000 131 9140 5 5 1934.6500000000 1935.9600000000 1.3100000000 326 8225 0.6666666666 2 3 1935.6000000000 100.0000000000 5 100 263.0000000000 False False 296 178 167 291 383 9141 1940.1400000000 131 9141 88 88 1939.6900000000 1940.7600000000 1.0700000000 326 2961 43.0000000000 1 1 1940.1400000000 13430.1477272727 88 100 13430.1477272727 False False 4608 3783 3873 22693 10820 9729 13952 21198 6428 2530 23558 21994 12239 7387 13868 1953 4221 28026 30620 8271 6742 6719 22824 19677 33574 2727 38250 4422 5916 3921 721 3826 42659 972 7836 34000 3268 19879 3578 61642 3087 30293 3065 37261 40861 25950 7529 25643 13877 14973 41600 24427 26580 4018 17454 1189 14925 5968 31957 1807 1703 2088 4031 7369 16160 7330 13350 4440 3604 11313 3633 4640 556 9880 734 5298 12624 2748 9888 5006 6086 19992 5333 21910 4523 30448 18807 991 9142 1946.4200000000 131 9142 92 88 1944.2900000000 1947.8600000000 3.5700000000 327 3037 2.3333333333 1 3 1945.6300000000 479.9796764500 88 100 396.3522727272 False False 73 176 149 1506 206 109 94 105 218 1109 1326 2992 176 366 203 117 355 1636 392 157 814 332 440 161 85 68 759 250 371 230 623 217 113 62 209 93 92 152 117 96 212 123 222 55 1656 978 263 112 274 61 2372 262 161 193 329 87 99 1315 734 915 83 254 233 127 124 502 167 374 63 119 98 204 321 59 747 107 138 1527 127 83 450 181 87 798 177 276 159 122 9143 1950.3200000000 131 9143 33 29 1949.1900000000 1950.9900000000 1.8000000000 328 9635 1.0000000000 1 1 1950.3200000000 126.1724137931 29 83 126.1724137931 False False 165 292 67 58 80 67 149 76 74 113 97 68 85 182 147 206 109 183 128 133 355 89 158 70 137 96 67 95 113 9144 1954.1600000000 131 9144 5 5 1953.8600000000 1954.3100000000 0.4500000000 330 3688 0.7500000000 5 32 1954.0400000000 794.2605029378 5 83 845.0000000000 False False 520 1308 596 1245 556 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 13d31296-ea78-4bca-a547-af2ae03e32ac Glucopyranose, D- (5TMS) A198006 101 C21H52O6Si5 True False False 1 9145 1959.8400000000 131 9145 89 88 1959.1400000000 1960.6800000000 1.5400000000 332 5927 0.8333333333 4 6 1959.8500000000 1276.7355365417 88 100 785.7159090909 False False 621 333 581 1404 603 1663 382 530 779 869 2470 569 501 759 925 342 1148 615 2713 379 914 430 1130 714 843 560 462 600 237 1006 271 776 489 135 1370 290 548 1447 323 566 824 299 448 722 3835 2347 905 580 721 1037 504 468 2248 810 502 312 778 812 536 280 807 716 515 730 602 514 1099 980 388 1193 759 898 124 746 187 205 308 745 780 416 905 407 208 2588 349 490 838 381 9146 1964.4600000000 131 9146 70 63 1963.7100000000 1966.1300000000 2.4200000000 334 9633 1.0000000000 1 1 1964.4600000000 139.3015873015 63 100 139.3015873015 False False 84 91 122 314 195 135 69 107 208 298 141 95 228 116 303 144 146 132 118 111 227 139 105 81 101 67 227 97 125 201 79 101 92 75 113 177 183 133 117 94 95 91 229 150 291 82 185 159 77 108 208 91 149 62 77 89 90 149 90 164 80 178 191 9147 1968.0400000000 131 9147 16 16 1967.2100000000 1968.6100000000 1.4000000000 334 9634 1.0000000000 1 1 1968.0400000000 79.9375000000 16 67 79.9375000000 False False 61 83 68 124 76 91 60 75 98 70 66 75 88 80 66 98 9148 1972.7300000000 131 9148 33 27 1970.6100000000 1973.8300000000 3.2200000000 335 7836 2.0000000000 1 1 1972.7300000000 144.7407407407 27 100 144.7407407407 False False 83 207 98 103 158 99 288 56 90 107 67 52 139 93 496 173 522 55 51 72 79 83 74 339 129 90 105 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 9149 1978.6400000000 131 9149 87 85 1978.0400000000 1979.1400000000 1.1000000000 336 3716 0.7500000000 13 24 1978.6200000000 260.9901260866 85 100 511.7176470588 False False 325 579 353 772 292 484 420 648 580 75 558 1094 480 346 306 160 512 878 715 653 1035 259 733 673 1145 58 657 741 210 208 366 1139 179 655 966 254 345 490 1858 473 938 183 823 773 489 216 548 297 659 725 659 552 564 410 214 662 1047 859 174 225 164 399 319 421 740 178 424 534 290 361 196 67 539 439 296 704 171 817 580 369 284 136 821 393 163 9150 1984.1600000000 131 9150 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 12 156 1984.1200000000 7756.1833277497 5 100 11038.6000000000 False False 14878 10392 6676 6985 16262 9151 1987.4800000000 131 9151 82 76 1986.6500000000 1988.2200000000 1.5700000000 338 3749 0.6666666666 7 21 1987.4500000000 377.6048832494 76 100 477.1973684210 False False 118 85 79 609 414 165 653 866 118 833 604 649 163 508 162 606 1576 157 184 105 816 886 824 1047 134 295 95 90 685 247 612 101 863 53 1055 123 654 100 836 1376 892 116 776 513 529 1001 1192 1723 75 636 485 187 646 65 83 461 574 170 930 103 111 144 110 124 121 111 322 123 285 188 832 112 969 81 1184 747 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 9152 1997.3400000000 131 9152 88 88 1996.8700000000 1998.2400000000 1.3700000000 341 3840 0.9240506329 10 79 1997.3400000000 1401.9151283376 88 100 3163.4431818181 False False 969 1914 3769 7213 4125 3658 1819 4659 5338 2328 3815 12958 3853 1861 3033 264 2941 9709 3522 2455 5848 2186 4425 4907 3939 1525 4849 4384 1280 1612 1110 3815 3467 650 3040 2997 711 1651 1910 7490 1334 2760 903 1771 5528 2908 1406 4350 3638 6277 6153 3099 2764 1579 2693 439 5552 6334 9389 322 1413 875 1077 3618 4228 2927 1189 4204 1827 1966 2315 1348 184 3473 1580 2675 1901 2421 5550 1622 3450 3101 1320 1362 1531 5838 3738 452 9153 2004.6000000000 131 9153 80 49 2002.2500000000 2006.0600000000 3.8100000000 344 3922 7.0000000000 1 1 2004.6000000000 172.1428571428 49 100 172.1428571428 False False 79 540 62 88 122 69 1043 85 65 183 600 159 94 159 112 96 81 103 132 80 243 89 80 103 121 82 117 72 96 81 965 68 117 141 58 583 198 212 68 79 89 102 63 67 165 107 80 151 86 9154 2012.3300000000 131 9154 8 6 2011.5500000000 2012.9800000000 1.4300000000 347 9630 1.0000000000 1 1 2012.3300000000 66.8333333333 6 33 66.8333333333 False False 60 55 68 100 60 58 9155 2016.6400000000 131 9155 5 5 2016.3400000000 2017.1600000000 0.8200000000 347 9629 1.0000000000 1 2 2016.7200000000 440.7292148518 5 100 495.8000000000 False False 500 463 374 457 685 9156 2022.2600000000 131 9156 11 11 2021.8900000000 2023.8500000000 1.9600000000 350 9632 1.0000000000 1 1 2022.2600000000 113.0909090909 11 80 113.0909090909 False False 84 262 62 69 67 65 56 98 61 255 165 9157 2027.6800000000 131 9157 59 51 2026.7100000000 2028.2200000000 1.5100000000 352 9631 1.0000000000 2 2 2027.7100000000 100.0000000000 51 100 84.8431372549 False False 81 64 78 79 103 80 101 64 88 64 88 104 83 95 94 58 67 106 89 94 84 84 67 70 79 148 92 69 84 111 94 73 122 59 118 75 66 65 80 81 129 108 58 51 75 82 81 115 84 54 89 9158 2033.9400000000 131 9158 5 5 2033.5800000000 2033.9900000000 0.4100000000 354 3412 0.6875000000 2 16 2033.9400000000 786.5810759472 5 100 1500.8000000000 False False 1792 529 738 2877 1568 9159 2039.7900000000 131 9159 8 8 2038.9800000000 2040.7400000000 1.7600000000 356 7257 1.0000000000 2 2 2039.8800000000 100.0000000000 8 60 124.8750000000 False False 75 205 65 55 60 90 75 374 9160 2046.0000000000 131 9160 94 94 2045.3100000000 2047.2800000000 1.9700000000 359 3419 0.8500000000 5 20 2046.0000000000 515.2854134036 94 100 1469.7978723404 False False 1908 1481 714 1135 1027 2671 1614 1948 2025 4242 1300 2362 723 2181 1554 1652 2024 1285 2203 2404 1015 1428 2159 1117 1694 1296 2215 1124 1190 881 2100 1244 682 1439 614 1782 1193 1200 1497 734 2474 2547 800 1547 1596 2434 805 942 1415 1400 773 474 797 2048 1065 2473 1673 753 1434 513 1414 1077 1381 1290 1147 1630 1447 467 722 1651 2181 1720 906 1467 892 841 1688 1640 588 1305 2305 982 1220 3510 2417 1316 1652 1252 757 1327 617 2330 915 1087 9161 2052.2300000000 131 9161 23 21 2051.3900000000 2053.2800000000 1.8900000000 362 9626 1.0000000000 1 1 2052.2300000000 121.0000000000 21 67 121.0000000000 False False 75 82 99 193 87 76 50 210 140 61 90 248 201 269 85 121 104 61 104 57 128 9162 2062.3200000000 131 9162 5 5 2061.8000000000 2062.7200000000 0.9200000000 367 9627 1.0000000000 1 1 2062.3200000000 187.8000000000 5 100 187.8000000000 False False 173 135 75 102 454 9163 2065.0600000000 131 9163 10 9 2063.7200000000 2065.3200000000 1.6000000000 368 7996 0.3333333333 5 9 2065.0300000000 153.5922280254 9 67 132.8888888888 False False 166 110 242 79 122 192 105 118 62 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9164 2079.0900000000 131 9164 88 88 2078.6300000000 2080.3200000000 1.6900000000 374 3443 0.7272727272 6 99 2079.0900000000 7206.1043173811 88 100 35740.2954545455 False False 19277 15480 56978 23900 83909 115683 24902 38779 110950 79292 27530 34284 19368 17220 101412 7939 20931 34906 41528 27673 25238 11865 36458 27191 35298 73831 41697 15877 8979 42993 75316 25185 44713 3233 23169 41749 13158 29664 11742 65209 16787 29407 7582 39491 52326 23449 13764 29334 113331 18062 45054 33442 42680 18160 24607 5015 18953 22576 28317 6015 55044 14727 16100 10312 115264 29471 106778 85693 13624 23529 20592 10052 2463 24056 27387 20007 33850 93315 37631 8525 18811 30701 12975 21666 6704 45771 112939 4301 9165 2091.7000000000 131 9165 89 86 2091.1800000000 2093.5100000000 2.3300000000 378 3632 10.0000000000 1 1 2091.7000000000 572.6744186046 86 100 572.6744186046 False False 296 335 242 234 284 382 306 420 440 7617 119 276 583 235 251 91 208 250 541 564 273 158 236 321 632 4173 812 231 165 139 2877 151 738 83 273 642 207 162 252 1025 207 616 87 535 250 166 107 404 271 179 847 732 635 214 235 107 175 287 469 135 138 81 216 331 394 635 306 264 183 121 70 232 533 386 291 7958 305 158 214 626 262 75 76 1063 333 117 9166 2098.3600000000 131 9166 5 5 2098.1400000000 2098.8300000000 0.6900000000 380 3645 0.6307692307 7 65 2098.4600000000 379.8507403212 5 100 485.2000000000 False False 495 446 329 352 804 9167 2108.2200000000 131 9167 46 41 2107.3100000000 2109.9300000000 2.6200000000 382 9628 1.0000000000 1 1 2108.2200000000 83.3170731707 41 100 83.3170731707 False False 77 128 57 63 58 96 119 112 128 91 77 58 78 88 91 109 73 55 122 58 101 73 114 61 96 78 70 89 64 93 74 85 65 68 78 71 74 76 57 130 61 9168 2114.4700000000 131 9168 10 8 2114.0700000000 2115.1300000000 1.0600000000 384 6350 0.8000000000 3 5 2114.5200000000 184.3751069663 8 100 114.8750000000 False False 63 103 59 173 124 189 119 89 9169 2117.1400000000 131 9169 8 7 2116.9400000000 2117.9000000000 0.9600000000 385 9624 1.0000000000 1 1 2117.1400000000 240.8571428571 7 67 240.8571428571 False False 367 66 407 305 83 88 370 9170 2120.7600000000 131 9170 12 11 2120.2700000000 2122.2800000000 2.0100000000 386 6337 0.5714285714 6 7 2120.7200000000 150.2546730127 11 100 134.8181818181 False False 101 97 82 73 200 234 237 157 106 96 100 9171 2127.7100000000 131 9171 5 5 2127.2800000000 2128.3200000000 1.0400000000 390 6552 1.0000000000 2 2 2128.0200000000 100.0000000000 5 100 624.6000000000 False False 677 382 1059 93 912 9172 2136.1800000000 131 9172 92 76 2132.4600000000 2136.9100000000 4.4500000000 394 4425 4.0000000000 1 6 2136.1700000000 1814.1999688353 76 100 853.7500000000 False False 410 1174 168 1530 85 264 682 434 785 841 1904 587 423 186 1329 1828 1289 401 1385 270 394 725 2180 545 1330 1111 102 485 329 1973 1668 1681 183 238 1151 3262 1403 1512 181 2034 1437 887 301 780 199 1316 1357 582 1158 1400 462 1217 1406 1614 128 151 1281 280 637 197 296 1248 216 277 367 619 550 1156 191 1156 656 340 766 123 1328 344 9173 2142.3000000000 131 9173 72 72 2141.6800000000 2144.3400000000 2.6600000000 395 4300 0.9328859060 7 149 2142.3100000000 37756.2628159325 72 100 33672.7638888889 False False 7682 48063 8772 78090 6699 17026 37771 26000 13596 96309 13099 6865 13542 63488 85809 25319 11478 65569 3794 21351 25138 100196 23842 46197 7369 12327 97168 79016 77336 5109 12073 48921 110251 63001 81684 2447 89984 26560 14619 4199 35757 10869 62147 23235 22366 28578 64244 26256 62055 65636 79221 7921 5405 60631 16581 11877 11833 18260 52728 7846 1826 4027 17167 9809 3355 51836 16852 5187 12170 2205 27800 21000 9174 2150.5300000000 131 9174 9 9 2149.8100000000 2151.1900000000 1.3800000000 398 9625 1.0000000000 1 1 2150.5300000000 99.3333333333 9 83 99.3333333333 False False 71 120 83 59 101 79 135 105 141 9175 2158.9200000000 131 9175 80 73 2157.2400000000 2160.6000000000 3.3600000000 400 4284 4.0000000000 1 1 2158.9200000000 356.6849315068 73 100 356.6849315068 False False 486 193 467 107 139 87 305 148 412 548 660 203 144 64 282 470 1269 705 346 132 317 299 417 549 256 58 112 393 321 284 366 255 187 558 238 360 81 400 618 454 128 296 99 307 506 1118 1569 230 222 341 338 453 87 243 139 799 120 150 200 153 94 123 163 612 61 191 247 932 404 379 93 1405 146 9176 2166.7200000000 131 9176 6 6 2166.3000000000 2167.0600000000 0.7600000000 401 9621 1.0000000000 1 1 2166.7200000000 86.5000000000 6 67 86.5000000000 False False 95 137 76 60 83 68 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 9177 2171.7400000000 131 9177 83 79 2171.0700000000 2173.7600000000 2.6900000000 401 4250 0.6000000000 4 10 2171.6800000000 420.8390213576 79 100 418.0886075949 False False 199 94 200 261 191 470 345 732 215 1403 399 318 491 496 72 180 470 379 164 406 504 906 346 81 2270 78 110 89 174 151 243 166 454 143 600 146 613 97 358 187 373 2401 2185 408 354 449 397 2045 408 526 124 556 300 218 396 117 78 340 361 372 355 209 161 171 81 187 86 382 94 243 180 150 257 268 211 1267 224 418 476 9178 2181.4800000000 131 9178 71 66 2180.6300000000 2184.5100000000 3.8800000000 402 4516 2.0000000000 1 1 2181.4800000000 201.6515151515 66 100 201.6515151515 False False 222 154 119 80 154 67 275 251 249 221 61 157 166 481 221 137 66 314 104 363 62 102 356 92 140 280 154 212 200 130 150 510 186 235 72 319 394 306 87 147 315 417 320 471 184 66 140 191 155 129 69 345 238 128 146 90 88 56 164 120 424 142 285 98 428 104 9179 2196.0600000000 131 9179 7 7 2195.7900000000 2196.2600000000 0.4700000000 410 9622 1.0000000000 1 1 2196.0600000000 122.4285714285 7 67 122.4285714285 False False 312 64 102 67 195 58 59 9180 2200.4300000000 131 9180 46 43 2199.4400000000 2201.2400000000 1.8000000000 411 9623 1.0000000000 1 1 2200.4300000000 129.1627906976 43 100 129.1627906976 False False 128 85 93 127 150 172 79 67 123 315 124 57 65 75 107 169 102 103 80 53 64 208 89 101 130 245 93 62 173 299 373 75 61 88 116 66 86 69 139 61 223 102 357 9181 2224.9400000000 131 9181 57 55 2224.3300000000 2225.6600000000 1.3300000000 420 4490 0.9230769230 12 13 2224.9400000000 102.0677723225 55 100 204.9272727272 False False 165 154 225 130 210 279 224 148 136 241 409 218 174 99 135 126 309 355 111 293 229 213 109 106 138 484 172 220 273 368 248 95 105 179 360 375 441 182 75 176 175 228 147 240 164 58 74 58 187 69 144 319 108 158 453 9182 2231.9100000000 131 9182 51 44 2231.1000000000 2232.8600000000 1.7600000000 423 4480 2.0000000000 1 2 2231.8900000000 100.0000000000 44 100 117.9772727272 False False 84 72 72 94 109 134 142 66 73 102 277 136 89 75 68 127 175 109 118 67 83 63 54 200 61 65 80 196 133 93 181 218 322 59 108 76 92 61 105 73 104 203 120 252 9183 2244.6400000000 131 9183 91 91 2241.5800000000 2245.6500000000 4.0700000000 427 3975 0.3750000000 4 16 2244.5400000000 1451.5781669453 91 100 4225.6483516483 False False 3046 4434 3277 12866 2563 4368 1986 5983 7314 3736 3479 10288 3515 3038 4782 2301 7474 11709 4599 3836 9214 2147 5809 3903 6388 1983 2062 4087 6781 823 2968 1024 2459 5962 586 9653 5114 2546 3335 3194 8029 3802 5329 2351 6192 4458 3293 1008 2194 5275 2851 10337 4077 4131 4423 4685 3056 2180 10765 9172 14266 2025 2322 2276 3844 880 4361 3786 3202 855 4910 3730 3798 2477 2175 580 2564 2497 4157 1278 3625 3813 1594 6872 3882 2212 2775 1100 4410 4653 1375 9184 2246.8600000000 131 9184 6 6 2246.5400000000 2247.7700000000 1.2300000000 428 9620 1.0000000000 1 1 2246.8600000000 857.3333333333 6 60 857.3333333333 False False 1594 94 353 471 412 2220 9185 2258.2500000000 131 9185 13 10 2257.7500000000 2259.2300000000 1.4800000000 431 9619 1.0000000000 1 1 2258.2500000000 73.7000000000 10 67 73.7000000000 False False 61 62 65 85 102 86 88 53 71 64 9186 2264.8900000000 131 9186 69 64 2263.5200000000 2267.8500000000 4.3300000000 432 3928 0.2500000000 3 24 2265.4400000000 1796.0532393447 64 100 451.9218750000 False False 391 142 245 402 474 845 288 789 355 124 292 1474 594 195 210 502 438 526 185 1288 115 87 88 487 155 448 330 438 162 797 216 423 179 508 1387 917 230 273 202 1216 1241 1281 219 140 186 151 286 68 192 695 172 187 162 235 195 456 653 250 170 1055 277 739 131 1365 9187 2273.0900000000 131 9187 64 55 2271.3800000000 2274.8600000000 3.4800000000 435 5507 0.1904761904 6 21 2273.1400000000 343.0048156757 55 100 111.8727272727 False False 74 103 65 75 75 114 76 208 113 85 94 62 132 96 89 69 124 114 112 307 75 82 125 64 96 87 199 120 65 134 328 240 84 115 90 314 88 117 71 84 70 62 107 74 73 50 64 106 77 103 82 102 212 138 68 9188 2290.9200000000 131 9188 150 88 2284.7600000000 2295.1800000000 10.4200000000 438 4067 0.9178082191 8 146 2286.2100000000 11534.2915145768 88 100 33574.4090909091 False False 49401 30895 134 44591 120 339 305 43873 267 1509 69839 62807 76269 38283 166 301 33412 55634 87674 70299 37318 19906 52494 42644 89035 466 90388 25230 205 178 266 9212 80049 174 47627 60886 31495 35419 32371 95479 43127 65845 12370 74986 91686 74352 21646 30826 187 38992 92166 88748 94840 43519 16084 227 37590 37046 51130 231 346 7374 38522 224 190 69908 136 138 35269 22166 12011 21680 130 19161 319 61076 253 708 23276 191 29998 90249 31059 62696 10498 83967 148 297 9189 2302.1300000000 131 9189 95 77 2301.1300000000 2305.6300000000 4.5000000000 440 4693 28.0000000000 1 1 2302.1300000000 842.8961038961 77 100 842.8961038961 False False 1547 228 147 285 222 242 201 2318 465 415 2756 207 91 77 209 340 5451 2486 221 124 297 268 688 1418 807 134 1024 123 574 101 281 419 1012 218 254 1023 288 450 124 568 970 558 148 219 86 222 798 4629 6313 284 136 65 238 196 293 54 55 229 66 68 2373 194 195 158 138 135 1294 2151 2468 211 174 4006 1026 434 85 6014 117 9190 2323.4600000000 131 9190 41 40 2322.6200000000 2324.2900000000 1.6700000000 450 6659 0.5000000000 14 16 2323.5600000000 283.1593598200 40 83 145.2500000000 False False 153 74 105 68 69 195 234 90 80 188 429 71 108 168 228 197 59 156 103 102 311 148 147 138 174 75 276 55 113 210 79 83 86 306 100 163 139 67 80 183 9191 2326.2600000000 131 9191 10 10 2325.4900000000 2327.3400000000 1.8500000000 450 6658 0.3333333333 3 9 2326.7000000000 255.1941813066 10 80 187.8000000000 False False 488 78 214 75 86 93 113 160 107 464 9192 2341.8200000000 131 9192 5 5 2341.7600000000 2342.2400000000 0.4800000000 457 4621 0.8333333333 17 48 2341.8200000000 491.6847708631 5 100 648.4000000000 False False 789 638 403 516 896 9193 2352.5100000000 131 9193 63 61 2351.5900000000 2353.8700000000 2.2800000000 462 5617 2.0000000000 1 1 2352.5100000000 206.6885245901 61 100 206.6885245901 False False 121 116 142 175 529 224 251 171 153 110 235 429 213 166 189 139 241 329 354 118 205 56 322 131 181 169 98 117 454 117 179 60 258 283 161 210 154 153 316 378 400 114 140 123 131 147 248 111 99 71 122 68 342 164 535 125 89 370 125 191 486 9194 2359.5700000000 131 9194 83 83 2358.9600000000 2360.1200000000 1.1600000000 463 4760 0.8135593220 8 59 2359.5600000000 989.7534678607 83 100 1573.3132530120 False False 2252 737 689 2335 662 1973 1284 2263 1798 1081 2093 3081 1082 1352 1999 2495 2257 3131 2344 2144 513 3210 1803 2001 1457 1474 960 1153 788 1538 849 2473 1087 1239 1779 713 2772 1025 1337 451 1834 2545 954 610 1523 844 1201 2061 2763 4672 1449 1419 1239 1638 1889 1982 1325 819 815 1057 1593 875 2368 818 1226 992 1653 1026 809 707 1652 1619 1221 1830 1079 1177 2570 1078 770 247 4218 1171 1573 9195 2369.2800000000 131 9195 5 5 2369.0600000000 2369.5200000000 0.4600000000 466 4738 0.7195121951 16 82 2369.3500000000 607.8534488726 5 100 984.6000000000 False False 1371 819 666 299 1768 9196 2371.5700000000 131 9196 6 6 2371.4100000000 2371.7800000000 0.3700000000 467 8013 0.2500000000 9 12 2371.7500000000 113.1288071016 6 67 88.8333333333 False False 74 55 125 144 68 67 9197 2388.5500000000 131 9197 65 45 2386.5800000000 2391.1800000000 4.6000000000 473 9618 1.0000000000 1 1 2388.5500000000 96.6000000000 45 83 96.6000000000 False False 66 73 74 55 280 80 79 136 72 105 61 94 74 103 99 67 62 63 110 60 106 108 111 92 68 71 100 93 67 83 71 66 61 110 98 73 72 89 63 80 564 65 70 92 61 9198 2409.0800000000 131 9198 5 5 2408.7100000000 2409.2700000000 0.5600000000 481 4594 27.5000000000 1 2 2409.0600000000 1047.9152011439 5 100 2860.4000000000 False False 3954 2830 2100 1320 4098 9199 2411.6900000000 131 9199 73 67 2410.9100000000 2412.9200000000 2.0100000000 481 9617 1.0000000000 1 1 2411.6900000000 158.4626865671 67 100 158.4626865671 False False 95 113 242 91 105 76 189 99 214 278 170 156 116 142 305 317 129 201 58 195 165 171 372 134 61 161 187 138 60 111 86 207 82 172 75 171 378 222 130 172 95 215 275 257 311 109 88 164 169 266 77 74 87 86 85 62 95 76 79 143 142 168 226 62 198 327 135 9200 2414.3900000000 131 9200 5 5 2414.1200000000 2415.2900000000 1.1700000000 481 4532 0.4444444444 7 45 2414.5400000000 750.7945202730 5 100 898.8000000000 False False 1299 615 515 578 1487 9201 2442.8600000000 131 9201 88 51 2434.8900000000 2447.2600000000 12.3700000000 491 9613 1.0000000000 1 1 2442.8600000000 119.3529411764 51 100 119.3529411764 False False 55 85 66 75 165 65 140 611 55 72 54 65 66 99 106 77 69 114 72 109 439 72 87 182 89 88 80 154 71 96 69 70 123 76 95 181 53 74 80 125 86 66 125 60 122 79 589 57 103 174 102 9202 2452.8800000000 131 9202 9 6 2451.4600000000 2454.1700000000 2.7100000000 491 9612 1.0000000000 1 2 2447.9000000000 100.0000000000 6 100 301.0000000000 False False 423 460 143 144 159 477 9203 2458.2100000000 131 9203 57 52 2457.4900000000 2459.3300000000 1.8400000000 492 5572 0.5333333333 19 30 2458.3400000000 2839.4081149655 52 100 435.8461538461 False False 159 66 106 144 108 3842 241 309 128 59 93 284 60 446 82 3411 79 55 285 2096 67 106 186 59 84 217 140 287 190 56 137 134 93 240 107 302 98 188 231 69 77 72 1378 114 4854 82 331 117 183 170 61 181 9204 2471.3200000000 131 9204 5 5 2471.0800000000 2471.9500000000 0.8700000000 497 9615 1.0000000000 1 1 2471.3200000000 238.0000000000 5 100 238.0000000000 False False 332 184 169 191 314 9205 2473.6300000000 131 9205 7 5 2473.0600000000 2474.7300000000 1.6700000000 497 9616 1.0000000000 1 1 2473.6300000000 180.2000000000 5 100 180.2000000000 False False 215 143 239 130 174 9206 2481.2500000000 131 9206 45 40 2480.2200000000 2482.2200000000 2.0000000000 501 9614 1.0000000000 1 1 2481.2500000000 82.6250000000 40 100 82.6250000000 False False 59 64 84 116 62 73 86 62 55 81 98 118 102 83 135 78 58 56 57 103 140 89 95 58 78 108 96 112 52 69 82 68 87 84 60 73 90 56 101 77 582c8556-f5a9-462d-b956-1e81f69195d3 NA A251003 101 True False False 1 9207 2494.2600000000 131 9207 12 9 2492.8800000000 2494.9800000000 2.1000000000 505 8972 0.5000000000 3 4 2493.8100000000 128.8622443089 9 83 137.3333333333 False False 102 418 150 55 59 143 103 97 109 9208 2496.8800000000 131 9208 8 8 2496.5800000000 2497.3200000000 0.7400000000 506 9611 1.0000000000 1 1 2496.8800000000 162.7500000000 8 83 162.7500000000 False False 145 279 67 101 287 261 74 88 9209 2515.1200000000 131 9209 13 13 2514.2300000000 2516.4400000000 2.2100000000 510 4608 0.2187500000 19 32 2515.3500000000 193.5525617621 13 67 135.9230769230 False False 56 260 213 64 154 148 122 55 203 198 68 150 76 9210 2524.5400000000 131 9210 18 17 2523.3600000000 2525.3700000000 2.0100000000 512 9610 1.0000000000 1 1 2524.5400000000 77.5294117647 17 67 77.5294117647 False False 61 50 70 105 62 58 137 64 57 80 154 83 65 66 79 69 58 9211 2550.8800000000 131 9211 15 13 2550.2600000000 2552.2000000000 1.9400000000 517 6959 0.6666666666 2 3 2550.6000000000 120.3900829283 13 100 82.6153846153 False False 76 88 81 93 93 88 62 95 59 68 114 81 76 9212 2560.9100000000 131 9212 17 16 2560.5200000000 2561.7100000000 1.1900000000 520 9065 0.2857142857 4 7 2560.9700000000 106.9491816001 16 100 89.4375000000 False False 70 105 93 64 103 78 81 68 84 64 78 87 134 133 78 111 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 9213 2571.9200000000 131 9213 89 83 2569.7300000000 2572.5500000000 2.8200000000 524 4972 0.6666666666 3 6 2571.9500000000 307.8053914817 83 100 312.8313253012 False False 194 362 588 118 404 1014 297 941 929 123 274 303 486 170 122 106 287 362 203 211 527 631 259 551 132 121 474 295 307 157 223 311 124 256 284 495 285 254 119 267 203 122 164 504 511 111 605 347 260 338 404 170 100 172 206 173 175 146 270 332 606 373 218 774 329 340 227 139 67 405 74 365 151 76 694 127 197 271 193 115 380 759 206 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 d931cfd2-c0a8-459b-9be2-760745234cb6 Siloxane A259009 101 True False False 1 9214 2586.8200000000 131 9214 56 53 2585.6400000000 2588.0300000000 2.3900000000 527 6586 0.3611111111 17 36 2586.7800000000 481.2447540976 53 100 171.6226415094 False False 157 104 113 64 196 194 131 302 403 124 92 176 372 86 472 139 151 276 64 359 65 137 168 65 94 242 71 143 60 272 255 170 157 101 271 179 328 166 220 255 64 122 55 153 109 107 302 106 185 126 68 100 205 9215 2603.8900000000 131 9215 9 9 2603.2500000000 2604.8800000000 1.6300000000 530 8791 0.4285714285 7 7 2603.8800000000 111.8036404841 9 80 78.5555555555 False False 57 98 55 60 80 61 71 60 165 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 9216 2621.2100000000 131 9216 88 88 2619.3100000000 2622.6800000000 3.3700000000 531 5012 0.6558441558 9 154 2621.2200000000 16822.3766728660 88 100 45349.0681818182 False False 43160 36822 22755 54302 42355 63257 65175 65171 53494 7405 68256 49978 58507 45686 61474 25897 29616 64060 71178 60028 46743 23884 71899 65686 70328 4945 65485 25950 44887 34556 3719 19807 74801 11559 45370 73704 27205 62371 24639 52988 43952 71019 14514 72369 59186 73316 26587 60930 52529 55398 63209 75546 74132 40670 51808 16238 70915 40384 57919 19499 18868 21044 32548 61728 72606 62952 61632 47015 25684 34294 27222 20383 7003 32907 4938 49645 72468 10797 51933 46649 37006 64296 24472 62751 12491 71042 62217 14905 9217 2624.6000000000 131 9217 8 8 2624.1300000000 2624.8700000000 0.7400000000 532 8437 0.3500000000 6 20 2624.4900000000 780.9138861832 8 83 44531.1250000000 False False 40482 30080 58181 37516 47279 42687 55405 44619 9218 2651.3800000000 131 9218 12 10 2650.5400000000 2652.9400000000 2.4000000000 542 7905 2.0000000000 1 1 2651.3800000000 96.3000000000 10 50 96.3000000000 False False 125 74 190 78 69 74 119 74 107 53 9219 2668.2300000000 131 9219 26 24 2667.4200000000 2668.9600000000 1.5400000000 546 4936 0.4166666666 13 60 2668.1800000000 737.0554367449 24 100 311.6250000000 False False 100 580 468 236 506 240 132 59 252 123 566 134 143 114 226 791 84 122 1021 192 1010 56 112 212 9220 2692.6400000000 131 9220 28 25 2691.7900000000 2694.3800000000 2.5900000000 554 6166 0.5714285714 4 7 2692.4000000000 151.1899798406 25 100 136.0400000000 False False 90 150 78 172 69 99 177 103 171 81 125 256 77 95 87 142 106 302 65 222 77 424 70 98 65 9221 2700.9600000000 131 9221 28 23 2699.4900000000 2702.0500000000 2.5600000000 556 9991 1.0000000000 1 1 2700.9600000000 178.0000000000 23 100 178.0000000000 False False 64 164 814 70 90 135 73 71 77 240 95 68 114 59 100 54 80 104 135 165 60 1170 92 9222 2706.5000000000 131 9222 68 61 2704.4500000000 2710.0600000000 5.6100000000 557 6986 2.0000000000 1 2 2706.5000000000 132.8391141653 61 83 170.0327868852 False False 175 98 55 94 218 279 101 264 445 195 100 206 76 472 101 79 466 146 198 326 87 421 143 122 63 77 97 246 93 108 67 290 60 64 319 51 160 120 88 305 53 164 253 106 213 265 299 100 82 87 64 243 189 129 249 98 157 138 115 132 161 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 9223 2716.5000000000 131 9223 7 6 2715.9800000000 2716.8900000000 0.9100000000 561 4902 0.8550724637 10 138 2716.5000000000 2618.9794512550 6 100 2013.0000000000 False False 63 2279 1564 1932 1212 5028 9224 2721.9400000000 131 9224 82 79 2721.2700000000 2723.3500000000 2.0800000000 562 4829 37.0000000000 1 1 2721.9400000000 516.8734177215 79 100 516.8734177215 False False 67 192 85 320 110 187 305 248 138 5420 247 361 85 112 202 211 196 389 155 228 59 232 295 482 3468 459 137 106 153 2946 550 86 175 474 55 114 147 910 158 506 611 549 281 169 183 288 462 110 132 276 181 134 261 207 290 150 88 187 109 215 92 191 150 188 70 59 54 3496 86 215 9398 85 117 121 109 221 159 246 123 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 9225 2733.5600000000 131 9225 38 35 2732.3900000000 2734.6000000000 2.2100000000 565 4805 0.3170731707 9 41 2733.5600000000 652.1482128485 35 100 198.4000000000 False False 244 77 122 57 328 268 65 269 699 97 61 82 113 59 116 113 65 63 128 80 55 122 225 97 662 735 238 84 315 58 104 75 419 561 88 9226 2739.1700000000 131 9226 21 19 2737.8500000000 2740.4100000000 2.5600000000 566 9988 1.0000000000 1 1 2739.1700000000 71.3684210526 19 67 71.3684210526 False False 53 62 66 64 72 60 75 63 109 69 55 83 69 108 65 63 61 86 73 9227 2742.6200000000 131 9227 5 5 2742.1500000000 2742.9100000000 0.7600000000 567 4866 0.7727272727 18 44 2742.4400000000 570.0200593604 5 100 598.6000000000 False False 566 388 485 311 1243 9228 2751.4900000000 131 9228 5 5 2751.1800000000 2751.8800000000 0.7000000000 568 7144 0.2727272727 7 11 2751.5100000000 116.5529547492 5 83 101.2000000000 False False 83 70 111 84 158 9229 2756.8900000000 131 9229 8 7 2755.9800000000 2757.6400000000 1.6600000000 570 8070 2.0000000000 1 1 2756.8900000000 68.8571428571 7 33 68.8571428571 False False 56 69 62 66 100 65 64 9230 2768.9300000000 131 9230 17 13 2766.2800000000 2770.1400000000 3.8600000000 572 9989 1.0000000000 1 1 2768.9300000000 84.5384615384 13 60 84.5384615384 False False 72 59 61 97 76 104 64 107 91 67 60 176 65 9231 2788.6000000000 131 9231 24 21 2786.9500000000 2790.6900000000 3.7400000000 576 9990 1.0000000000 1 1 2788.6000000000 80.9047619047 21 40 80.9047619047 False False 80 87 103 105 57 68 75 59 76 101 67 86 70 98 52 114 84 100 71 55 91 9232 2801.7700000000 131 9232 15 12 2800.9700000000 2802.4600000000 1.4900000000 578 7915 0.5000000000 8 8 2802.1400000000 100.0000000000 12 83 99.3333333333 False False 67 106 94 87 127 106 115 63 89 155 115 68 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 9233 2806.8400000000 131 9233 6 6 2806.2400000000 2807.5500000000 1.3100000000 579 5267 0.7272727272 16 55 2807.0300000000 459.0971276554 6 100 961.3333333333 False False 1588 696 632 55 773 2024 9234 2810.1200000000 131 9234 30 25 2808.4100000000 2812.3500000000 3.9400000000 579 5269 4.0000000000 1 1 2810.1200000000 105.8800000000 25 100 105.8800000000 False False 82 116 57 75 113 51 79 128 98 106 96 113 75 266 80 137 67 52 258 58 106 135 153 91 55 9235 2820.9600000000 131 9235 64 61 2818.1100000000 2825.4300000000 7.3200000000 581 6624 8.0000000000 1 1 2820.9600000000 171.1639344262 61 100 171.1639344262 False False 171 97 77 195 259 156 94 402 400 133 113 208 478 114 93 487 111 206 274 101 435 96 122 67 75 53 118 130 204 85 245 86 62 306 55 196 194 132 227 151 215 92 199 309 258 99 59 97 97 455 87 165 63 118 228 67 111 97 145 156 116 9236 2832.9800000000 131 9236 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 18 162 2833.0900000000 4320.6675316107 5 100 6702.8000000000 False False 6789 3372 5044 3327 14982 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 9237 2866.4800000000 131 9237 6 6 2865.9600000000 2866.8800000000 0.9200000000 593 5203 0.7200000000 15 75 2866.2700000000 1004.3898151443 6 100 950.1666666666 False False 1074 622 840 66 585 2514 9238 2887.9800000000 131 9238 13 13 2886.8900000000 2889.1400000000 2.2500000000 597 9994 1.0000000000 1 1 2887.9800000000 92.1538461538 13 83 92.1538461538 False False 81 64 131 78 151 74 71 71 127 85 118 56 91 9239 2898.4200000000 131 9239 12 11 2897.3500000000 2898.9600000000 1.6100000000 599 9993 1.0000000000 1 2 2898.4200000000 204.9612156179 11 100 179.7272727272 False False 67 209 117 191 96 475 86 304 202 125 105 9240 2913.8600000000 131 9240 14 13 2913.3100000000 2915.0100000000 1.7000000000 602 8082 0.6666666666 1 3 2914.0200000000 109.9568509365 13 67 84.2307692307 False False 74 69 56 56 59 126 163 105 71 96 88 57 75 9241 2927.1300000000 131 9241 5 5 2926.5400000000 2927.4700000000 0.9300000000 603 7896 0.2142857142 12 14 2927.4100000000 100.0000000000 5 50 89.6000000000 False False 104 75 96 106 67 9242 2936.1400000000 131 9242 13 10 2934.9400000000 2937.0000000000 2.0600000000 604 7134 0.8333333333 4 6 2936.1700000000 100.0000000000 10 83 84.3000000000 False False 60 70 61 94 69 118 106 64 112 89 9243 2944.8600000000 131 9243 46 43 2942.7900000000 2947.7100000000 4.9200000000 606 6889 0.3333333333 1 15 2945.0300000000 308.9607957140 43 83 147.3023255813 False False 101 77 108 210 56 298 283 129 60 186 349 126 118 374 141 133 77 325 69 90 89 135 180 89 72 264 123 173 110 166 134 117 137 228 191 93 151 78 51 106 129 113 95 9244 2963.4000000000 131 9244 31 26 2962.2500000000 2964.8000000000 2.5500000000 612 9992 1.0000000000 1 2 2963.4800000000 100.0000000000 26 100 90.5000000000 False False 63 53 134 97 95 67 55 113 139 77 56 72 80 83 77 68 116 187 60 80 71 75 74 77 124 160 9245 3060.8800000000 131 9245 6 6 3060.2400000000 3061.3700000000 1.1300000000 633 6914 2.6666666666 2 3 3061.1500000000 108.1884970848 6 40 116.0000000000 False False 168 180 66 113 84 85 9246 3063.7600000000 131 9246 8 7 3062.5500000000 3064.9500000000 2.4000000000 633 6913 0.8000000000 3 5 3064.0900000000 100.0000000000 7 33 83.2857142857 False False 67 94 99 130 74 60 59 9247 3085.6400000000 131 9247 74 70 3084.3100000000 3087.7200000000 3.4100000000 638 5230 4.0000000000 1 2 3085.7500000000 104.5603058986 70 100 240.2142857142 False False 379 134 90 214 355 566 221 245 473 255 81 210 501 330 195 385 411 570 92 267 214 167 183 73 176 139 232 456 120 87 74 106 255 137 109 108 262 104 99 151 272 171 335 455 192 75 321 245 548 289 312 190 310 149 573 137 187 129 88 127 326 140 210 234 342 179 111 392 275 275 9248 3095.5900000000 131 9248 5 5 3095.2000000000 3095.7900000000 0.5900000000 641 5118 0.6363636363 18 55 3095.7300000000 449.3197806189 5 100 509.0000000000 False False 623 220 373 286 1043 9249 3347.0900000000 131 9249 74 61 3344.4500000000 3349.3300000000 4.8800000000 697 5132 0.2878787878 20 66 3346.2800000000 1648.6227945677 61 100 376.5081967213 False False 115 104 396 63 337 116 98 222 1995 58 715 516 116 64 274 364 929 133 400 164 96 108 454 330 76 86 1086 80 384 118 79 290 78 146 113 436 204 164 552 204 956 1131 93 438 575 609 143 286 76 64 73 61 774 147 3562 76 260 368 98 784 130 9250 989.4400000000 132 9250 84 62 988.3600000000 990.4800000000 2.1200000000 1 9997 1.0000000000 1 1 989.4400000000 104.0806451612 62 100 104.0806451612 False False 157 121 122 113 63 106 162 115 168 83 74 80 114 190 98 109 59 101 128 88 84 93 51 101 75 86 103 58 159 73 69 109 111 129 171 155 122 57 64 72 89 70 127 165 100 150 57 66 106 62 65 62 80 95 65 155 126 120 116 196 118 70 9251 999.5400000000 132 9251 9 9 999.0000000000 1000.3100000000 1.3100000000 6 9998 1.0000000000 1 1 999.5400000000 82.4444444444 9 80 82.4444444444 False False 172 52 87 99 58 73 61 52 88 9252 1014.9000000000 132 9252 20 18 1013.8600000000 1015.8400000000 1.9800000000 10 9999 1.0000000000 1 1 1014.9000000000 70.2777777777 18 50 70.2777777777 False False 58 63 58 71 66 87 82 55 90 59 92 63 73 86 70 54 54 84 9253 1017.5000000000 132 9253 50 49 1016.9800000000 1018.3800000000 1.4000000000 10 10000 1.0000000000 1 1 1017.5000000000 173.0000000000 49 100 173.0000000000 False False 54 156 94 201 112 592 125 146 113 68 69 83 319 129 64 209 82 410 142 140 573 88 108 60 177 90 90 184 105 125 79 176 199 134 190 142 183 74 56 104 173 68 99 386 209 860 85 137 215 9254 1030.9600000000 132 9254 93 92 1030.1900000000 1031.6800000000 1.4900000000 15 7794 0.4000000000 2 5 1030.8800000000 321.7972440100 92 100 167.4456521739 False False 146 175 159 151 230 99 165 138 195 88 187 304 115 195 140 110 163 267 206 284 212 152 193 113 172 104 179 142 209 204 193 58 129 201 145 169 134 181 74 177 197 110 190 201 88 74 76 232 216 144 69 116 226 210 146 70 169 216 72 143 173 170 140 201 167 217 77 142 211 164 214 54 186 156 155 217 310 159 207 90 155 509 191 201 97 270 163 159 93 232 100 202 9255 1044.1400000000 132 9255 5 5 1044.0900000000 1044.1900000000 0.1000000000 20 10001 1.0000000000 1 1 1044.1400000000 61.8000000000 5 17 61.8000000000 False False 57 55 60 60 77 9256 1048.1300000000 132 9256 77 68 1046.6400000000 1051.0300000000 4.3900000000 20 9995 1.0000000000 1 1 1048.1300000000 81.9705882352 68 100 81.9705882352 False False 59 54 115 52 81 130 91 91 113 87 65 74 89 57 91 118 72 100 95 130 99 111 76 61 87 55 82 65 76 61 79 86 92 58 95 63 67 64 84 91 73 67 90 62 78 80 117 62 64 74 101 58 107 86 68 98 77 76 78 85 124 58 68 66 81 74 105 81 9257 1061.8000000000 132 9257 67 63 1060.6000000000 1062.6900000000 2.0900000000 21 31 7.0000000000 1 1 1061.8000000000 199.2539682539 63 100 199.2539682539 False False 183 169 73 257 289 141 657 157 158 277 193 61 218 224 232 152 580 58 169 120 74 647 146 141 212 221 164 202 104 231 209 84 126 56 63 176 169 83 66 202 115 74 201 268 158 225 210 212 104 72 118 152 170 135 154 379 223 150 865 246 102 322 154 9258 1075.2000000000 132 9258 49 46 1073.4200000000 1077.4100000000 3.9900000000 24 7175 0.5000000000 2 4 1075.2400000000 163.9463484939 46 83 129.2826086956 False False 167 146 57 168 74 207 92 56 53 110 93 131 64 157 164 163 137 142 56 167 153 270 78 211 110 123 164 162 89 216 77 182 188 77 147 179 195 118 68 137 60 63 79 62 129 206 9259 1084.6400000000 132 9259 90 89 1083.9700000000 1085.2500000000 1.2800000000 27 7170 2.0000000000 2 2 1084.6700000000 100.0000000000 89 100 294.4044943820 False False 321 316 275 340 329 317 302 435 272 301 441 360 194 354 200 180 472 463 320 249 167 404 309 430 139 349 275 277 187 197 389 209 304 304 218 343 275 461 274 285 126 368 432 293 130 165 346 361 205 422 452 388 440 375 250 232 103 418 228 399 210 233 143 309 103 347 393 323 364 153 315 244 235 156 149 188 272 347 375 256 289 307 398 208 315 133 431 351 285 9260 1089.3200000000 132 9260 117 94 1086.5800000000 1092.4700000000 5.8900000000 27 54 0.4000000000 4 15 1091.5900000000 1494.2369594902 94 100 624.3617021276 False False 544 502 481 515 512 1168 771 1122 1029 1862 412 1008 390 586 263 858 665 758 1098 1116 813 307 819 954 649 233 940 798 550 285 463 1018 374 598 457 508 582 400 638 587 960 949 450 227 436 777 327 154 423 570 326 184 457 664 875 932 577 426 415 144 600 782 514 426 330 393 817 114 410 985 1037 417 96 562 500 507 361 559 384 600 950 766 849 2242 994 368 587 570 466 394 233 1000 543 428 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 9261 1103.7000000000 132 9261 94 94 1103.0200000000 1104.1900000000 1.1700000000 30 82 1.0000000000 12 28 1103.6900000000 408.7994632910 94 100 1251.6808510638 False False 1038 1172 683 717 582 1827 929 768 1541 1657 908 934 497 1660 957 2135 1820 972 888 1423 1625 1238 1019 1275 678 2069 1081 684 911 807 1691 1639 2122 564 1567 545 231 1279 1186 1064 326 1929 353 1576 977 1214 1146 1675 2532 715 601 1744 883 327 672 892 1273 1099 1248 2158 652 1390 191 1627 1767 2265 1730 1748 782 732 1159 1013 1723 1125 1873 1025 1819 2807 2230 2098 1171 1120 1205 2385 1816 835 1408 369 939 1538 1789 413 658 2533 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 9262 1111.4900000000 132 9262 7 7 1110.8900000000 1112.2900000000 1.4000000000 32 92 0.5555555555 5 18 1111.4800000000 321.7339126084 7 100 313.2857142857 False False 610 59 76 232 312 245 659 9263 1119.6500000000 132 9263 7 6 1118.4000000000 1120.3900000000 1.9900000000 34 9996 1.0000000000 2 2 1119.5300000000 100.0000000000 6 100 98.1666666666 False False 183 53 99 107 53 94 9264 1123.0200000000 132 9264 34 30 1121.4000000000 1125.6000000000 4.2000000000 34 6814 0.2857142857 7 14 1123.1400000000 263.5947116922 30 67 119.3333333333 False False 65 63 112 235 75 228 86 64 95 68 61 68 117 217 148 92 87 85 116 138 55 292 53 154 160 169 87 156 93 141 9265 1131.3500000000 132 9265 101 94 1130.3400000000 1132.8900000000 2.5500000000 36 6478 3.0000000000 1 1 1131.3500000000 746.5319148936 94 100 746.5319148936 False False 933 865 834 216 674 1079 493 244 225 1106 378 175 996 553 1149 572 336 160 209 192 305 1109 886 185 221 1966 1433 207 684 1142 1530 1344 711 177 680 1290 224 774 660 666 207 280 259 1501 424 230 446 1573 1029 314 1141 1326 257 232 124 267 1150 862 1416 1631 319 241 389 1260 762 930 1020 1467 1613 684 168 596 1314 729 594 847 700 651 656 661 1465 798 89 319 467 2415 973 432 486 314 1159 163 451 2790 9266 1140.8400000000 132 9266 5 5 1139.8800000000 1141.2900000000 1.4100000000 38 106 1.0000000000 35 43 1140.7500000000 179.0746497187 5 100 752.4000000000 False False 879 638 733 185 1327 9267 1146.0600000000 132 9267 37 34 1145.3500000000 1147.5400000000 2.1900000000 40 10005 1.0000000000 1 1 1146.0600000000 82.3529411764 34 100 82.3529411764 False False 76 64 55 95 95 119 65 80 69 120 76 90 58 84 68 91 131 64 79 68 78 111 90 149 84 65 62 74 81 62 56 89 58 94 9268 1149.2100000000 132 9268 9 7 1148.4100000000 1150.4400000000 2.0300000000 40 10006 1.0000000000 1 1 1149.2100000000 81.8571428571 7 20 81.8571428571 False False 53 173 71 90 54 58 74 9269 1161.8600000000 132 9269 94 94 1161.4300000000 1162.2900000000 0.8600000000 42 6769 7.0000000000 1 1 1161.8600000000 321.6595744680 94 100 321.6595744680 False False 392 350 363 200 242 562 261 378 506 276 211 210 225 494 203 522 406 210 266 552 466 324 292 336 195 310 208 316 374 198 361 239 432 264 303 422 225 346 294 393 291 564 172 385 277 292 206 253 395 301 189 240 152 252 259 291 347 271 333 290 177 463 150 437 399 431 481 257 188 264 542 249 230 382 370 370 393 449 383 420 217 399 267 332 493 205 349 183 379 258 265 257 278 432 9270 1177.1800000000 132 9270 14 12 1176.6200000000 1178.2100000000 1.5900000000 49 122 1.7500000000 4 4 1177.6200000000 100.0000000000 12 83 102.2500000000 False False 103 77 125 80 80 72 138 114 85 119 82 152 9271 1180.2800000000 132 9271 99 94 1179.5900000000 1180.7400000000 1.1500000000 49 10007 1.0000000000 1 1 1180.2800000000 232.2127659574 94 100 232.2127659574 False False 340 130 228 130 242 524 208 244 347 286 200 311 329 247 216 160 225 128 414 543 129 187 140 268 178 217 357 464 183 149 199 373 166 140 143 137 269 224 128 143 539 203 286 120 236 606 229 154 196 229 203 154 79 317 399 356 123 107 153 156 117 241 270 300 160 100 334 160 133 259 392 213 102 263 113 130 100 211 143 136 84 223 183 545 251 130 148 429 194 296 207 359 237 174 9272 1192.5200000000 132 9272 6 5 1192.0900000000 1192.6900000000 0.6000000000 52 161 0.4166666666 11 12 1192.3400000000 100.0000000000 5 33 82.2000000000 False False 158 71 53 63 66 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 9273 1197.6200000000 132 9273 86 85 1196.7900000000 1198.9200000000 2.1300000000 53 139 0.7619047619 11 21 1197.5900000000 445.6726097601 85 100 1553.4470588235 False False 2217 2601 2261 457 251 4436 81 2933 3441 68 860 312 370 2538 554 2129 1256 280 506 2357 1658 2898 1273 3368 869 1050 971 79 1367 68 3567 1005 1362 1874 2019 1297 3150 2474 1504 2682 495 1475 1193 1183 1004 2184 3259 353 363 1432 692 755 2709 1759 2079 531 2104 734 1557 1229 1704 2215 85 296 2654 743 2862 2100 4264 2106 1406 886 3717 63 2480 74 4510 1367 439 1475 850 1413 339 370 2092 9274 1206.1600000000 132 9274 30 27 1205.4100000000 1206.7500000000 1.3400000000 56 6058 3.0000000000 1 1 1206.1600000000 75.0000000000 27 67 75.0000000000 False False 61 57 103 107 89 51 74 57 66 91 63 65 72 74 67 57 68 94 79 54 60 96 64 145 62 60 89 9275 1208.4700000000 132 9275 8 7 1207.9200000000 1209.4100000000 1.4900000000 56 10002 1.0000000000 1 1 1208.4700000000 112.7142857142 7 100 112.7142857142 False False 137 77 162 73 109 67 164 9276 1222.1900000000 132 9276 8 7 1221.6700000000 1222.4000000000 0.7300000000 60 10003 1.0000000000 1 1 1222.1900000000 61.0000000000 7 50 61.0000000000 False False 67 59 53 63 63 63 59 9277 1236.6500000000 132 9277 95 94 1236.2900000000 1237.6600000000 1.3700000000 67 179 12.5000000000 2 2 1236.6800000000 100.0000000000 94 100 283.8404255319 False False 262 340 218 207 190 385 379 391 388 388 331 376 260 329 252 371 411 258 413 353 306 246 327 316 412 299 253 320 187 178 312 265 196 258 193 278 330 156 337 190 350 377 234 267 265 370 167 275 242 220 218 216 252 292 316 503 360 175 255 164 254 325 301 334 189 279 265 174 228 300 412 244 270 227 175 244 275 297 225 231 304 247 306 449 377 256 340 318 203 170 200 392 255 236 9278 1250.2200000000 132 9278 6 6 1249.9300000000 1251.1600000000 1.2300000000 70 10004 1.0000000000 1 1 1250.2200000000 198.0000000000 6 67 198.0000000000 False False 199 269 243 60 75 342 9279 1253.6600000000 132 9279 88 88 1253.0700000000 1254.3800000000 1.3100000000 71 187 1.0000000000 2 22 1253.6400000000 7349.1421228878 88 100 35431.3068181818 False False 19834 10401 8825 51133 44107 18412 43479 39131 14471 5395 87206 87830 42569 25664 43071 8239 13186 65447 81788 25123 28512 14536 46595 52020 69408 3062 118321 15829 28532 6197 2724 12815 52671 5906 17951 38330 12534 35779 10180 88947 15728 65543 9968 55004 127716 94205 20131 40755 42935 75100 108750 59783 75400 11118 35726 4069 54967 28550 68277 4894 6527 8364 13004 29789 55583 29734 38369 12875 8907 12770 8193 16693 3816 15288 2007 23256 41812 4680 24509 25059 26090 54555 15534 82310 9100 89618 57384 7350 9280 1259.3700000000 132 9280 94 94 1259.0400000000 1259.6800000000 0.6400000000 72 5998 21.0000000000 1 1 1259.3700000000 1879.4468085106 94 100 1879.4468085106 False False 1630 1798 1470 1171 1255 2659 1874 2195 2401 7790 893 1865 1056 2355 1201 2222 2029 1449 1669 2546 1874 1471 1567 1863 1622 1783 3848 1671 1452 1041 2133 6219 1544 1613 1304 1808 1096 1486 1424 1328 1928 2327 955 1744 1468 1856 1043 1413 1976 1565 1166 1365 1109 1286 1741 1951 2005 1198 1529 1336 923 2214 884 2043 1420 1964 2015 1420 993 1765 2447 1364 1449 1850 1477 1595 1772 2349 1318 1815 4500 1895 1579 8896 2631 1015 1761 1528 1476 1298 1420 1912 1411 1633 9281 1263.0800000000 132 9281 83 80 1262.3100000000 1263.9400000000 1.6300000000 73 10010 1.0000000000 1 1 1263.0800000000 414.9375000000 80 100 414.9375000000 False False 546 219 199 126 126 438 73 385 288 814 245 238 495 224 167 208 367 503 1277 430 246 424 1083 370 1129 248 129 275 637 600 81 271 342 509 347 236 829 357 235 234 333 1109 1150 525 418 175 128 1262 723 578 205 553 115 141 413 125 111 168 235 238 67 1026 139 295 362 468 318 477 894 197 619 69 428 423 710 853 176 728 209 82 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 9282 1290.8400000000 132 9282 88 88 1290.3400000000 1291.6700000000 1.3300000000 83 239 1.0000000000 4 9 1290.8400000000 460.1539728761 88 100 1430.4659090909 False False 1291 962 495 1582 816 1050 752 1715 970 1464 2135 2407 1707 1039 736 465 957 1835 3499 1823 1344 583 1662 2080 5077 773 3491 875 374 461 707 685 3203 258 1272 2766 925 1245 858 5749 1357 2928 464 3093 3563 2058 710 1425 693 1690 3311 2858 3394 1001 1089 237 1544 1334 1849 279 429 496 1195 586 827 2412 817 728 954 821 542 662 154 815 445 1602 619 1049 1172 329 886 2501 1023 2206 405 3962 946 333 9283 1296.3900000000 132 9283 36 32 1295.8700000000 1297.7300000000 1.8600000000 85 311 0.3928571428 9 28 1296.2800000000 358.1225869684 32 100 365.5937500000 False False 676 66 105 74 307 758 108 638 267 78 119 639 530 600 404 860 410 564 545 328 592 548 255 227 521 485 209 69 194 277 149 97 9284 1301.9300000000 132 9284 78 60 1300.2400000000 1303.1100000000 2.8700000000 89 351 0.6666666666 6 12 1302.0100000000 1223.4790856344 60 100 298.9333333333 False False 64 246 83 108 60 84 79 3297 221 262 137 92 61 259 154 79 75 68 97 206 1895 140 76 65 1729 199 72 202 271 253 66 238 224 221 96 97 255 240 135 145 73 169 208 80 59 112 106 63 81 1307 65 113 2363 69 64 123 208 64 177 81 9285 1309.8800000000 132 9285 80 76 1309.0900000000 1310.5200000000 1.4300000000 90 277 2.0000000000 1 2 1309.9000000000 101.1522114907 76 100 144.2894736842 False False 197 184 136 160 56 210 75 176 256 154 106 92 71 272 265 97 65 225 281 88 130 103 76 118 217 61 135 94 198 112 146 317 78 150 115 138 220 64 73 82 77 143 110 85 73 170 72 166 135 224 159 210 115 101 218 71 272 61 172 180 206 184 96 98 213 72 200 113 184 258 150 81 141 60 88 215 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 9286 1320.3000000000 132 9286 89 86 1319.8700000000 1320.6800000000 0.8100000000 95 289 1.0000000000 24 24 1320.3000000000 100.0000000000 86 100 277.7674418604 False False 205 148 161 453 265 347 324 539 409 107 460 634 279 137 235 379 434 485 477 216 383 428 416 379 116 498 277 205 159 68 117 259 250 438 303 102 304 137 387 149 181 214 644 354 82 381 179 369 655 261 259 175 302 256 417 403 521 334 146 112 171 324 369 243 255 211 169 160 120 116 185 198 99 214 309 99 217 147 283 295 104 361 80 359 192 294 9287 1335.5900000000 132 9287 5 5 1335.5800000000 1335.7100000000 0.1300000000 103 404 0.8923076923 31 65 1335.6200000000 594.8108203987 5 100 1675.6000000000 False False 2441 1689 1463 989 1796 9288 1346.2400000000 132 9288 36 34 1345.6800000000 1346.5500000000 0.8700000000 110 384 0.2727272727 5 11 1346.2300000000 211.6738038561 34 100 116.5294117647 False False 90 239 119 174 171 71 156 58 78 68 56 137 129 59 146 75 62 162 66 71 96 126 287 92 111 67 154 335 92 77 74 86 88 90 9289 1350.9600000000 132 9289 84 75 1349.2700000000 1351.4700000000 2.2000000000 111 5331 7.0000000000 1 1 1350.9600000000 465.7466666666 75 100 465.7466666666 False False 240 106 107 808 302 710 216 511 2049 818 1364 68 518 698 544 74 91 312 380 198 595 177 1001 200 268 110 158 459 61 273 719 279 309 297 814 765 203 682 1355 2681 153 137 469 1000 1118 541 609 82 809 96 667 84 1376 159 452 297 80 373 164 179 155 86 67 327 525 54 412 186 488 241 1052 155 375 275 168 9290 1355.0700000000 132 9290 5 5 1354.4700000000 1355.6400000000 1.1700000000 114 440 3.0000000000 1 1 1355.0700000000 177.8000000000 5 100 177.8000000000 False False 279 138 147 82 243 9291 1360.5600000000 132 9291 81 70 1359.4300000000 1362.0300000000 2.6000000000 115 10009 1.0000000000 1 1 1360.5600000000 133.0000000000 70 100 133.0000000000 False False 176 80 75 242 166 198 378 135 108 70 159 182 183 89 194 152 75 137 224 157 118 232 102 80 110 72 142 178 99 91 92 112 85 63 79 75 94 112 121 168 115 59 63 77 156 149 172 186 101 79 105 136 180 76 88 125 75 134 61 159 131 71 749 85 79 181 74 98 73 68 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 9292 1370.4000000000 132 9292 31 26 1369.8800000000 1371.4300000000 1.5500000000 118 5306 0.2631578947 12 19 1370.2100000000 348.2808036493 26 100 155.9230769230 False False 61 545 68 280 139 54 118 69 64 93 205 112 118 86 92 52 100 65 567 63 102 94 193 70 264 380 9293 1376.0200000000 132 9293 99 86 1375.1800000000 1376.9000000000 1.7200000000 119 10008 1.0000000000 1 1 1376.0200000000 209.5232558139 86 100 209.5232558139 False False 190 210 100 311 103 160 127 149 189 264 525 279 513 156 174 175 247 343 145 227 127 284 184 405 207 278 244 91 174 154 299 127 235 285 127 227 201 455 127 285 86 326 381 609 86 170 108 233 282 256 400 202 245 117 228 185 358 124 145 52 142 91 108 206 120 159 207 144 159 88 85 302 156 135 119 387 134 89 136 219 146 286 107 311 125 162 9294 1391.2500000000 132 9294 83 83 1390.7700000000 1391.8200000000 1.0500000000 125 477 0.8400000000 2 25 1391.2200000000 1079.9481748618 83 100 2009.0000000000 False False 1784 3126 1312 1946 834 1923 94 2140 2762 2026 1629 886 3913 920 204 4624 2213 1524 2936 5842 2336 2981 1795 1703 1763 4513 71 1098 2310 1791 114 6115 1419 1857 2906 3246 2220 4738 970 1861 1456 2930 1379 2828 1694 512 1072 1922 1758 1619 4143 1343 207 1477 5703 1258 145 1266 1447 4133 90 822 3133 1147 1434 2977 2405 1630 3168 144 2726 2591 76 3297 84 5004 1461 1859 1703 1498 1485 957 319 9295 1411.8900000000 132 9295 83 83 1411.5800000000 1412.5700000000 0.9900000000 132 521 0.9130434782 3 23 1411.8800000000 1226.6487284856 83 100 2204.2530120481 False False 2167 4032 1602 2113 1090 1820 139 2494 2578 3193 1498 1485 3910 1326 188 3969 1999 1587 2379 5483 3062 3063 1693 2322 2667 4448 96 1180 2423 2115 178 6358 2173 1981 3107 3726 3299 4180 1410 2072 1985 3632 2410 2615 1964 776 1087 2709 2069 2206 4465 1283 221 1807 4785 2421 202 1345 1466 3676 171 1155 2954 1425 1727 3421 2730 1854 2536 147 2751 2766 57 3055 108 4393 2058 1978 2462 1713 2092 1299 372 9296 1418.7000000000 132 9296 35 29 1417.3100000000 1419.6200000000 2.3100000000 135 10015 1.0000000000 1 1 1418.7000000000 78.2758620689 29 100 78.2758620689 False False 86 160 67 106 60 73 79 74 107 107 54 60 83 67 81 78 68 53 72 78 66 64 61 91 75 92 55 70 83 9297 1421.9900000000 132 9297 87 85 1421.5600000000 1423.0300000000 1.4700000000 136 515 0.8333333333 14 18 1421.9600000000 147.8843598961 85 100 398.0000000000 False False 455 445 306 255 164 729 71 648 690 401 204 143 170 292 279 309 337 114 275 744 672 184 627 486 545 245 383 534 193 235 370 835 183 665 648 433 577 584 924 574 375 226 666 377 334 260 402 193 222 589 325 211 701 477 290 267 705 277 241 196 349 736 63 229 571 250 554 417 696 356 341 156 483 203 638 334 837 528 241 393 232 223 241 239 258 9298 1440.1700000000 132 9298 5 5 1440.1000000000 1440.5800000000 0.4800000000 143 10014 1.0000000000 1 1 1440.1700000000 93.2000000000 5 100 93.2000000000 False False 89 100 76 71 130 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 9299 1445.5700000000 132 9299 5 5 1445.2300000000 1445.6500000000 0.4200000000 144 497 0.8684210526 31 38 1445.6500000000 198.4979448461 5 100 531.4000000000 False False 308 130 141 1834 244 9300 1455.5000000000 132 9300 96 93 1455.0500000000 1456.1900000000 1.1400000000 149 10013 1.0000000000 1 1 1455.5000000000 162.2043010752 93 100 162.2043010752 False False 158 84 136 224 149 174 192 198 179 261 182 240 167 113 148 144 100 215 198 144 144 135 200 185 238 104 206 236 135 149 151 134 204 108 117 192 77 181 91 276 182 170 132 229 287 195 112 144 174 130 171 195 220 200 235 148 200 131 96 207 131 225 142 129 140 89 106 175 171 155 188 113 167 122 142 171 56 93 149 222 97 161 200 186 170 120 156 109 165 129 193 167 119 9301 1462.1300000000 132 9301 90 88 1460.9300000000 1464.1100000000 3.1800000000 150 571 4.0000000000 1 1 1462.1300000000 1893.4772727272 88 100 1893.4772727272 False False 794 1680 10117 3324 3249 12924 167 1175 13904 221 936 2234 812 1332 5391 122 2022 2988 539 719 1659 1096 836 1031 4897 146 1608 1612 105 2953 139 688 2613 85 2350 2047 726 926 1536 4049 1267 2231 800 2381 1064 855 951 961 2800 1992 1607 1153 963 1376 888 81 2584 1835 2393 295 4918 439 1417 117 3538 1059 3690 8271 1514 846 550 592 70 905 233 1024 120 193 823 93 1114 1076 661 728 709 999 6564 134 9302 1466.2300000000 132 9302 29 27 1465.5400000000 1466.5400000000 1.0000000000 151 536 0.2105263157 13 19 1466.1900000000 165.6017180275 27 100 109.9629629629 False False 102 103 83 73 69 87 78 70 70 214 60 69 118 94 59 71 72 84 158 76 124 119 90 538 108 105 75 9303 1470.2000000000 132 9303 5 5 1469.7200000000 1470.4900000000 0.7700000000 153 10012 1.0000000000 1 2 1470.2000000000 162.0001574321 5 100 325.4000000000 False False 343 238 206 183 657 9304 1477.2800000000 132 9304 89 88 1476.7600000000 1478.1700000000 1.4100000000 156 736 0.8803418803 38 117 1477.3100000000 1751.7852642974 88 100 4414.3863636363 False False 10441 5738 5362 2632 1140 11093 215 5480 8304 1858 3429 1302 848 13195 1091 5067 4912 1312 2784 13187 5366 9801 3699 3458 1795 1150 3806 5392 306 4498 1151 5974 3024 2681 7476 3484 8793 5442 3986 2252 5344 1429 6058 2476 4129 1938 10018 4296 760 1390 6283 3139 2596 5059 3149 2950 1749 5264 2001 3492 3774 4383 5132 289 1090 14473 1638 7810 4343 7373 7046 8031 1977 8204 1217 10319 342 1891 12044 179 5904 2336 8281 3040 4755 1629 1201 3321 9305 1482.8300000000 132 9305 5 5 1482.6800000000 1482.9900000000 0.3100000000 158 798 5.0000000000 3 3 1482.7200000000 100.0000000000 5 100 245.8000000000 False False 273 246 176 208 326 9306 1502.3700000000 132 9306 17 17 1502.1100000000 1502.7300000000 0.6200000000 162 6494 3.7500000000 1 4 1502.4000000000 318.5081959329 17 100 509.8235294117 False False 520 557 406 704 608 261 407 332 327 524 390 658 67 1212 334 732 628 9307 1509.3600000000 132 9307 28 28 1509.0500000000 1509.8000000000 0.7500000000 165 627 0.5384615384 7 26 1509.3400000000 627.0036743653 28 100 340.0714285714 False False 80 348 456 171 451 83 120 905 308 181 531 70 91 78 518 593 707 288 440 556 111 669 67 76 76 473 596 479 9308 1513.7700000000 132 9308 5 5 1513.5800000000 1513.8100000000 0.2300000000 166 660 0.7551020408 22 49 1513.8300000000 389.8634851454 5 100 1069.2000000000 False False 1995 1873 490 401 587 9309 1518.5300000000 132 9309 5 5 1518.3300000000 1519.0000000000 0.6700000000 169 10011 1.0000000000 1 1 1518.5300000000 125.0000000000 5 33 125.0000000000 False False 63 120 174 150 118 9310 1523.1400000000 132 9310 124 88 1521.4900000000 1524.9100000000 3.4200000000 170 707 8.0000000000 1 1 1523.1400000000 497.7613636363 88 100 497.7613636363 False False 300 204 261 113 283 383 129 133 229 9079 226 161 91 365 92 210 111 153 334 212 129 451 186 412 115 5021 608 163 131 171 3306 154 255 185 204 246 156 353 188 311 115 207 116 277 474 155 225 361 59 56 358 318 290 107 173 57 131 143 109 75 225 77 206 87 94 541 440 137 201 119 242 114 79 142 2898 166 108 6551 151 97 147 191 197 234 60 215 226 238 9311 1528.3600000000 132 9311 83 83 1528.0100000000 1529.0600000000 1.0500000000 171 859 0.4705882352 10 17 1528.3600000000 259.2176408530 83 100 563.2168674698 False False 629 708 319 582 231 767 231 729 750 680 525 346 591 287 419 668 408 630 1029 1019 307 522 557 930 955 610 125 205 405 948 249 764 746 485 504 598 1506 909 489 310 843 1226 669 442 457 220 517 1229 539 590 756 367 346 482 1124 604 331 253 272 864 152 354 1059 303 614 667 555 367 522 194 629 715 90 970 108 737 403 456 493 278 588 328 362 9312 1539.0700000000 132 9312 9 8 1538.3900000000 1539.7000000000 1.3100000000 174 10019 1.0000000000 1 1 1539.0700000000 61.8750000000 8 33 61.8750000000 False False 65 64 88 51 58 51 68 50 9313 1545.1500000000 132 9313 88 86 1544.6400000000 1545.8500000000 1.2100000000 179 892 1.0000000000 32 32 1545.1800000000 100.0000000000 86 100 262.2790697674 False False 383 402 152 241 100 264 72 276 381 927 102 197 113 154 125 295 270 194 232 451 372 79 216 206 219 769 155 317 168 510 324 303 216 251 215 224 221 215 335 322 186 101 301 145 71 178 252 65 150 179 178 205 226 111 211 201 299 222 157 224 164 311 113 646 86 394 426 302 375 248 95 688 701 435 83 1000 525 65 125 126 252 103 125 180 107 251 9314 1549.7600000000 132 9314 10 9 1549.1700000000 1550.0900000000 0.9200000000 181 7340 0.7272727272 5 11 1549.6900000000 366.5917202500 9 100 564.3333333333 False False 1374 58 72 829 968 86 470 1127 95 9315 1554.1700000000 132 9315 89 84 1553.3000000000 1554.8900000000 1.5900000000 184 821 0.8333333333 1 6 1554.1600000000 111.4623561202 84 100 191.1071428571 False False 146 154 91 291 102 96 164 156 362 248 361 115 195 74 73 207 389 278 212 202 149 250 133 202 286 224 207 97 134 198 55 367 227 149 199 115 86 309 222 186 168 450 135 139 217 222 121 189 415 245 260 130 194 85 195 100 296 177 151 210 72 124 159 132 154 240 143 177 278 218 210 129 121 312 209 96 59 287 185 362 95 290 68 123 9316 1562.9400000000 132 9316 8 6 1562.2400000000 1563.5800000000 1.3400000000 187 10018 1.0000000000 1 1 1562.9400000000 78.6666666666 6 60 78.6666666666 False False 78 69 74 51 89 111 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 9317 1568.0300000000 132 9317 28 28 1567.7500000000 1568.3400000000 0.5900000000 189 836 0.1351351351 21 37 1568.1200000000 247.7926293866 28 100 125.2500000000 False False 140 127 106 91 223 174 65 117 76 162 118 163 70 72 149 150 125 78 230 70 143 193 98 79 119 61 86 222 9318 1571.5500000000 132 9318 89 84 1570.7500000000 1572.6600000000 1.9100000000 191 1060 10.0000000000 4 4 1571.5600000000 100.0000000000 84 100 709.1309523809 False False 341 449 990 501 1023 1262 153 1058 1895 2302 697 533 1074 262 867 198 525 2211 810 416 277 1079 1043 760 1077 993 306 89 598 1280 256 835 59 291 849 330 381 302 1063 360 728 156 600 1045 745 183 733 1182 425 1061 1844 1434 373 440 425 416 590 77 530 134 320 198 1054 1044 677 1114 320 282 296 158 485 940 798 301 2075 499 76 348 1507 495 474 158 1764 1268 9319 1579.3900000000 132 9319 7 6 1579.1000000000 1579.7700000000 0.6700000000 194 8844 0.3333333333 3 6 1579.4000000000 115.8616744872 6 67 80.6666666666 False False 105 75 83 82 74 65 9320 1583.5800000000 132 9320 32 26 1582.9400000000 1584.1400000000 1.2000000000 197 1034 3.3333333333 6 6 1583.6000000000 100.0000000000 26 100 151.1153846153 False False 175 141 162 64 96 225 76 207 188 87 85 250 127 182 319 151 127 184 134 237 135 159 54 101 127 136 9321 1588.0500000000 132 9321 9 9 1587.6500000000 1588.5400000000 0.8900000000 200 10017 1.0000000000 1 1 1588.0500000000 64.3333333333 9 50 64.3333333333 False False 57 67 63 69 67 65 64 66 61 9322 1594.1600000000 132 9322 20 16 1593.1500000000 1594.3900000000 1.2400000000 204 7757 0.7500000000 3 4 1594.1400000000 101.7605713946 16 100 93.8750000000 False False 82 112 72 126 130 65 79 82 80 111 121 53 145 66 113 65 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 9323 1601.7900000000 132 9323 85 81 1600.5700000000 1603.4900000000 2.9200000000 206 932 0.6923076923 9 13 1601.7900000000 1879.8385339026 81 100 1152.0123456790 False False 568 328 128 256 130 438 285 872 114 200 4085 100 3652 1253 260 95 166 4954 530 444 538 584 1714 4078 231 5458 200 95 79 305 1626 429 1969 292 943 368 6745 452 1111 352 2253 6419 3558 560 401 174 293 5496 3015 5841 427 592 279 236 567 324 159 369 487 156 1694 286 102 345 359 204 476 235 96 697 237 974 341 391 1909 321 2780 230 3126 290 187 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 9324 1608.3000000000 132 9324 5 5 1608.0200000000 1608.4800000000 0.4600000000 208 915 0.7000000000 11 20 1608.3000000000 232.6725552905 5 100 504.2000000000 False False 712 985 403 216 205 9325 1613.4400000000 132 9325 83 76 1612.4500000000 1614.4500000000 2.0000000000 210 6233 4.0000000000 1 1 1613.4400000000 591.7631578947 76 100 591.7631578947 False False 728 278 391 315 89 117 184 117 1400 1104 365 575 110 1277 812 100 345 768 150 1883 142 1667 357 137 53 131 1132 77 739 1845 378 516 240 1600 66 1786 112 1913 1682 1997 307 188 200 197 2224 1140 1520 394 408 98 251 106 638 87 100 225 145 977 380 77 178 137 153 59 121 966 98 140 292 1108 469 2023 109 1386 278 117 9326 1619.3700000000 132 9326 32 27 1618.8200000000 1620.4200000000 1.6000000000 215 10016 1.0000000000 1 2 1619.2800000000 299.0951269836 27 100 189.7777777777 False False 65 201 68 273 83 254 64 111 248 390 135 159 401 121 180 344 260 395 183 282 79 64 118 83 157 173 233 9327 1629.0700000000 132 9327 58 56 1628.4100000000 1630.0800000000 1.6700000000 220 1259 0.8400000000 51 125 1629.1000000000 2667.2328591353 56 100 2429.7500000000 False False 3958 87 838 737 82 229 5494 5996 3125 725 7680 6771 2423 176 622 136 7628 409 79 80 210 650 69 3013 263 1429 8910 4437 1960 341 9000 5774 5881 155 773 685 81 634 8502 76 510 127 2070 396 503 6831 414 51 198 417 5696 3506 3250 1520 9402 1057 9328 1645.4300000000 132 9328 70 70 1644.8800000000 1645.8900000000 1.0100000000 228 1345 0.9473684210 16 19 1645.4300000000 133.8190944094 70 100 374.5000000000 False False 268 277 62 1148 164 232 436 400 1245 218 163 223 591 664 173 204 212 201 144 802 392 241 73 79 411 358 740 191 164 173 490 126 580 160 1069 382 448 135 115 126 1799 502 511 365 377 191 1660 132 1949 102 173 93 182 137 102 325 114 102 200 100 215 98 94 191 605 258 300 184 617 257 9329 1654.5600000000 132 9329 60 45 1652.8300000000 1656.3100000000 3.4800000000 232 10023 1.0000000000 1 1 1654.5600000000 77.3111111111 45 83 77.3111111111 False False 61 61 72 79 54 87 59 79 74 84 82 65 55 91 66 83 53 61 73 96 78 64 102 80 59 76 66 90 60 67 54 73 74 89 70 65 160 61 65 119 84 80 75 95 138 9330 1663.6600000000 132 9330 5 5 1663.5700000000 1664.0000000000 0.4300000000 236 1145 0.7777777777 40 63 1663.6800000000 941.1097488704 5 100 1515.2000000000 False False 1983 1243 945 1346 2059 9331 1666.8800000000 132 9331 81 81 1666.2700000000 1669.4200000000 3.1500000000 236 1137 0.5625000000 2 48 1666.8900000000 70780.9315437128 81 100 24978.0000000000 False False 8854 6244 1356 2285 1923 2026 3363 8992 139 107175 190 138562 10661 7841 152 407 75 61668 2987 2959 12296 16113 19616 102910 142085 3619 1446 3591 32626 175 9412 69802 4107 15817 8743 84674 1170 68126 5158 59648 160927 150612 8901 6870 3374 1591 139131 49021 139614 7913 15554 1839 1529 3156 4511 118 129 558 3539 10698 1282 10518 4283 629 6701 3876 1729 2555 248 2808 14848 6207 5838 6564 42327 4794 99463 5575 58323 5038 1034 9332 1682.8700000000 132 9332 8 6 1682.2200000000 1683.1700000000 0.9500000000 242 10022 1.0000000000 1 1 1682.8700000000 68.6666666666 6 33 68.6666666666 False False 60 78 62 71 62 79 9333 1700.9000000000 132 9333 40 34 1699.8000000000 1702.0600000000 2.2600000000 248 1578 5.0000000000 1 1 1700.9000000000 135.7941176470 34 100 135.7941176470 False False 59 66 379 129 89 121 59 115 342 138 90 261 89 102 76 80 121 133 80 139 109 256 132 59 69 75 258 104 412 113 93 115 81 73 9334 1706.6300000000 132 9334 18 17 1706.3000000000 1706.9000000000 0.6000000000 250 1591 0.8000000000 3 5 1706.7000000000 118.3789880774 17 100 84.7647058823 False False 68 72 59 69 58 84 58 68 123 109 169 84 67 82 92 101 78 9335 1709.8700000000 132 9335 93 92 1709.3800000000 1710.4300000000 1.0500000000 251 1467 15.0000000000 2 3 1709.8700000000 223.5431800317 92 100 427.5000000000 False False 331 477 446 448 364 579 664 644 694 124 594 661 576 340 330 71 309 608 772 776 560 212 627 569 635 102 76 783 433 431 217 52 298 549 314 411 575 302 329 390 874 340 525 145 399 857 567 66 241 512 381 69 538 825 629 456 447 399 278 512 500 567 282 299 177 332 68 489 475 883 187 521 426 345 332 226 134 487 97 642 543 118 593 375 368 557 437 389 188 823 433 304 9336 1713.6400000000 132 9336 5 5 1713.4000000000 1713.6800000000 0.2800000000 252 1495 0.8181818181 26 33 1713.5800000000 318.5960549347 5 100 402.2000000000 False False 484 356 266 385 520 9337 1722.6600000000 132 9337 55 48 1722.0800000000 1723.2600000000 1.1800000000 256 1397 0.4000000000 25 75 1722.5800000000 1884.7022013457 48 100 577.0000000000 False False 70 118 68 7994 59 134 81 192 74 178 56 52 64 184 3663 121 63 2920 109 92 63 180 62 121 295 89 92 58 129 202 276 57 96 86 76 66 70 117 53 65 2306 90 6116 89 145 216 94 95 9338 1726.8600000000 132 9338 17 17 1726.2000000000 1727.6700000000 1.4700000000 257 6409 1.0000000000 2 2 1726.9400000000 103.6943642644 17 100 78.8235294117 False False 67 127 75 61 57 59 70 104 50 70 83 75 59 62 107 140 74 9339 1733.1200000000 132 9339 27 23 1732.5400000000 1733.8600000000 1.3200000000 259 1805 0.7317073170 19 41 1733.3600000000 1192.0987803842 23 100 619.8695652173 False False 73 3156 65 170 78 1981 110 2382 53 60 78 58 80 58 75 72 73 112 1810 84 3506 53 70 9340 1738.5300000000 132 9340 27 21 1737.5900000000 1739.4000000000 1.8100000000 260 10020 1.0000000000 1 1 1738.5300000000 73.1904761904 21 100 73.1904761904 False False 78 80 59 56 86 71 97 60 59 76 69 64 61 81 82 62 86 72 66 77 95 9341 1747.8000000000 132 9341 91 80 1747.0500000000 1749.5900000000 2.5400000000 265 1754 5.0000000000 1 1 1747.8000000000 227.3500000000 80 100 227.3500000000 False False 201 131 135 133 272 197 96 1301 67 169 303 90 231 206 113 118 323 157 115 179 201 346 999 225 101 151 71 677 302 89 156 138 99 165 145 333 172 230 567 158 140 86 122 212 145 330 368 501 145 173 157 83 91 167 125 238 147 281 183 123 130 174 81 68 87 109 88 748 57 230 1030 85 157 101 236 112 96 454 268 198 9342 1754.3100000000 132 9342 78 70 1753.7100000000 1755.2700000000 1.5600000000 269 1702 2.0000000000 1 1 1754.3100000000 171.3428571428 70 100 171.3428571428 False False 320 251 265 94 355 181 139 415 65 208 101 189 133 60 92 419 91 231 126 53 59 91 110 98 124 243 93 172 236 107 165 232 154 113 78 197 167 76 96 140 172 130 160 125 223 141 175 160 81 370 66 330 196 252 253 193 103 303 321 221 409 131 110 74 217 81 140 58 88 172 9343 1757.5300000000 132 9343 17 16 1757.1100000000 1758.2300000000 1.1200000000 270 10021 1.0000000000 1 1 1757.5300000000 108.8750000000 16 67 108.8750000000 False False 61 58 151 91 119 152 119 75 104 113 82 141 105 126 100 145 9344 1766.7400000000 132 9344 35 28 1764.9900000000 1767.8200000000 2.8300000000 272 1709 2.0000000000 1 1 1766.7400000000 135.2500000000 28 100 135.2500000000 False False 62 159 167 69 53 105 133 330 62 113 152 150 61 182 86 422 359 259 132 63 55 88 76 56 71 114 100 108 9345 1776.5200000000 132 9345 27 21 1775.3100000000 1777.2400000000 1.9300000000 276 1610 0.2222222222 9 18 1776.4800000000 156.2513562141 21 100 227.9047619047 False False 85 1024 67 69 79 717 64 445 73 63 87 59 92 76 593 64 840 60 100 60 69 9346 1790.3900000000 132 9346 63 48 1789.5100000000 1792.0100000000 2.5000000000 280 2178 2.0000000000 9 23 1791.2200000000 2786.5945420040 48 100 2042.8541666666 False False 62 135 105 162 59 95 187 24880 70 70 55 85 60 57 70 15835 162 53 14885 89 74 70 78 135 78 64 87 115 64 73 72 180 74 124 66 91 69 69 196 81 57 74 14085 24494 74 68 111 58 9347 1793.4200000000 132 9347 6 5 1792.9600000000 1793.7500000000 0.7900000000 280 2206 1.0000000000 2 2 1792.0200000000 105.5333489250 5 67 143.4000000000 False False 151 106 201 132 127 9348 1800.0000000000 132 9348 5 5 1799.9000000000 1800.1100000000 0.2100000000 283 2156 4.0000000000 1 1 1800.0000000000 150.8000000000 5 67 150.8000000000 False False 192 78 272 141 71 9349 1804.5700000000 132 9349 88 88 1803.1200000000 1806.0800000000 2.9600000000 284 2051 0.8278688524 50 122 1804.6200000000 1749.0031847867 88 100 5590.1590909090 False False 10267 10563 4414 12458 2155 8370 1108 3456 6792 1664 1965 8469 1133 5744 1588 6589 12793 10418 1694 13297 11190 5483 4663 2206 3619 1283 1564 9065 1542 4435 1158 8750 4836 5150 12899 4692 7881 3111 9051 4058 11556 2218 3364 4730 3051 1508 5440 3726 1872 9537 3491 1366 1745 11724 3010 5492 10840 11599 9134 5162 2493 4427 10553 1026 1821 13522 1752 8202 10623 7858 6243 4626 3230 9719 872 11357 1874 2185 12285 636 10360 1413 8821 1618 3374 1125 1652 6129 9350 1813.6200000000 132 9350 88 88 1811.9800000000 1814.3600000000 2.3800000000 287 1895 9.0000000000 3 6 1813.6500000000 434.4399144719 88 100 8393.6250000000 False False 6754 4665 4673 14338 15440 8311 14333 9396 9161 335 9559 13713 10927 7354 14047 751 11067 13917 9526 11448 13514 5626 10005 9500 9406 346 9332 10253 13734 3371 175 5965 10081 489 14659 13797 4142 9964 4697 9349 5784 10156 3302 9932 9429 9363 6593 10382 14177 15741 9254 9338 9171 6074 13066 495 16001 13391 12012 636 2131 2720 5931 15893 12771 11095 14028 5538 4762 7266 4647 5223 268 5834 116 7145 16379 276 7562 13816 11449 9671 7117 11038 3776 9196 10057 517 9351 1817.8200000000 132 9351 25 24 1817.0200000000 1819.9400000000 2.9200000000 287 1985 20.0000000000 1 1 1817.8200000000 3657.2083333333 24 83 3657.2083333333 False False 5632 68 72 63 69 7114 129 136 5298 1692 8679 81 8264 9689 7010 8412 8005 8936 151 88 81 66 109 7929 9352 1835.6800000000 132 9352 5 5 1835.5700000000 1835.8500000000 0.2800000000 294 1829 0.7282608695 51 92 1835.6200000000 293.2083480138 5 100 550.8000000000 False False 994 462 384 179 735 9353 1840.0800000000 132 9353 88 83 1839.3200000000 1841.0800000000 1.7600000000 296 2622 17.0000000000 1 1 1840.0800000000 237.5662650602 83 100 237.5662650602 False False 103 169 196 241 137 178 354 308 241 1305 121 322 280 173 52 115 228 250 284 221 232 92 198 182 308 553 350 240 198 93 429 119 297 153 293 517 111 82 170 819 97 351 71 168 207 131 266 148 137 486 293 197 172 112 146 194 270 567 125 60 63 108 218 241 299 59 149 56 125 107 183 182 176 789 234 112 301 415 111 65 562 143 108 9354 1845.0800000000 132 9354 94 86 1844.4400000000 1845.7800000000 1.3400000000 298 10024 1.0000000000 1 1 1845.0800000000 136.1744186046 86 100 136.1744186046 False False 134 111 107 109 122 191 147 174 170 175 159 161 87 182 128 150 177 280 203 180 135 113 160 116 114 54 149 110 78 181 85 138 78 131 86 134 111 90 156 180 99 142 171 180 107 195 160 119 89 150 168 182 134 77 101 94 106 138 106 163 150 138 114 158 165 139 162 103 81 127 214 85 114 91 151 92 164 129 132 136 132 160 117 173 105 152 9355 1848.4600000000 132 9355 7 7 1847.5500000000 1849.1500000000 1.6000000000 301 2526 6.6666666666 1 3 1848.2400000000 157.5418293982 7 100 955.5714285714 False False 2691 627 784 62 430 2028 67 9356 1851.2100000000 132 9356 89 87 1850.0500000000 1851.9400000000 1.8900000000 301 2510 11.0000000000 2 3 1851.2100000000 312.4925255395 87 100 1213.6206896551 False False 1929 522 407 162 193 856 147 706 652 276 62 1821 453 296 290 235 80 5122 3527 200 413 791 411 2406 481 1713 166 70 409 224 337 8330 203 239 7229 1403 439 286 8686 354 5821 206 6695 548 286 320 761 161 65 1486 5813 3309 404 362 307 80 291 285 286 265 239 437 142 238 5094 178 679 419 569 453 270 114 740 799 2264 125 593 797 72 115 3853 1594 128 225 4702 284 185 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 9357 1856.5400000000 132 9357 45 44 1856.0900000000 1856.9200000000 0.8300000000 303 2480 0.0967741935 13 31 1856.5500000000 199.2886438903 44 100 126.0909090909 False False 54 123 68 81 210 222 86 75 193 161 104 143 149 163 93 188 101 69 90 65 138 67 80 277 194 106 162 242 170 120 54 85 150 99 180 50 111 86 93 112 132 77 126 199 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 9358 1860.4600000000 132 9358 72 71 1859.8700000000 1861.1000000000 1.2300000000 304 2385 0.4844720496 36 161 1860.5200000000 3861.3437731687 71 100 1011.0563380281 False False 1164 194 83 161 354 87 347 102 1122 146 1259 181 168 122 4079 1984 111 553 256 1880 877 1139 238 587 6412 92 5341 829 294 97 6218 101 4282 62 5326 383 172 122 345 79 964 4122 2696 138 236 184 127 260 82 151 90 150 3200 100 196 81 153 103 95 209 739 1286 87 1313 179 2808 938 113 3363 158 115 9359 1866.5100000000 132 9359 25 21 1865.7400000000 1867.6800000000 1.9400000000 305 2340 86.0000000000 1 1 1866.5100000000 1579.4761904761 21 100 1579.4761904761 False False 66 175 70 7605 62 6437 71 3844 63 62 77 68 96 130 55 5188 64 8830 72 62 72 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 9360 1872.2300000000 132 9360 5 5 1872.0100000000 1872.4300000000 0.4200000000 307 2280 0.6451612903 16 62 1872.0900000000 493.7870458679 5 100 969.8000000000 False False 1175 801 620 964 1289 9361 1876.7200000000 132 9361 90 83 1874.7000000000 1877.7000000000 3.0000000000 308 3219 24.0000000000 1 1 1876.7200000000 980.0361445783 83 100 980.0361445783 False False 795 242 176 109 225 476 418 593 266 2861 502 210 1276 135 196 154 113 2990 2001 82 126 422 521 1618 1879 1265 72 170 219 1296 180 6352 243 111 5516 689 222 110 6330 148 4677 3831 838 500 100 638 151 980 3549 1380 104 306 314 86 103 272 249 127 159 402 213 3777 101 337 139 143 206 63 501 2005 1518 394 3071 284 202 72 2972 954 415 79 3240 225 357 9362 1881.8400000000 132 9362 81 71 1881.1600000000 1883.9700000000 2.8100000000 311 3072 19.0000000000 1 2 1881.8600000000 131.2512350485 71 100 552.2957746478 False False 1480 176 91 144 428 225 341 378 72 1374 174 96 71 61 3051 2357 89 115 502 394 925 274 457 182 111 173 202 123 1171 333 101 507 83 103 160 588 399 108 277 54 506 2761 3075 147 212 82 101 79 90 83 100 238 2834 124 138 88 210 88 103 227 287 1857 340 288 142 2134 1284 284 95 3093 173 9363 1893.5200000000 132 9363 26 23 1893.0700000000 1894.0500000000 0.9800000000 313 3328 4.5000000000 1 2 1893.5000000000 112.1363794658 23 83 134.3478260869 False False 292 80 81 108 133 82 57 98 66 64 141 160 86 78 68 524 61 105 450 74 125 85 72 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 9364 1897.2200000000 132 9364 29 28 1896.8500000000 1898.1900000000 1.3400000000 314 3345 0.5263157894 24 38 1897.2500000000 588.5860634434 28 100 287.5357142857 False False 81 323 147 427 236 160 199 142 166 730 78 629 81 699 557 356 76 117 478 131 71 475 266 209 354 354 114 395 9365 1899.9400000000 132 9365 6 5 1899.3500000000 1900.7200000000 1.3700000000 314 10026 1.0000000000 1 1 1899.9400000000 61.2000000000 5 33 61.2000000000 False False 58 56 64 68 60 9366 1909.2300000000 132 9366 12 11 1908.1200000000 1909.7800000000 1.6600000000 315 3389 3.0000000000 2 5 1909.2600000000 369.0205192628 11 100 437.7272727272 False False 1111 55 1615 84 644 75 74 64 346 678 69 9367 1914.7800000000 132 9367 68 53 1913.7400000000 1917.5400000000 3.8000000000 316 10025 1.0000000000 1 1 1914.7800000000 139.0566037735 53 100 139.0566037735 False False 112 122 159 78 1207 67 257 58 110 146 101 100 52 236 153 108 207 74 71 255 119 62 99 62 54 171 89 92 117 72 142 120 79 114 88 81 102 87 247 52 101 78 67 69 97 261 85 397 127 80 94 118 74 9368 1920.8000000000 132 9368 25 25 1920.1200000000 1921.4800000000 1.3600000000 316 2677 0.3111111111 7 45 1920.8000000000 279.1670736986 25 100 146.4800000000 False False 205 106 68 60 75 146 64 89 138 58 176 104 121 68 157 84 599 155 648 55 74 127 75 105 105 9369 1927.6800000000 132 9369 12 12 1927.1200000000 1928.1800000000 1.0600000000 322 2779 0.6500000000 13 20 1927.7900000000 144.9563312981 12 83 115.3333333333 False False 138 58 89 65 71 81 71 64 59 262 78 348 9370 1932.8400000000 132 9370 58 49 1932.0000000000 1934.1500000000 2.1500000000 323 10027 1.0000000000 1 1 1932.8400000000 111.0000000000 49 100 111.0000000000 False False 114 73 72 214 73 94 179 58 112 77 116 88 115 63 61 75 76 211 130 72 88 165 115 89 323 104 136 114 125 164 156 198 74 128 75 74 119 72 88 120 77 97 62 63 100 122 80 162 76 9371 1940.1600000000 132 9371 88 88 1939.6400000000 1940.7500000000 1.1100000000 326 2867 42.0000000000 1 1 1940.1600000000 2021.0000000000 88 100 2021.0000000000 False False 671 579 569 3496 1656 1366 2019 3267 962 441 3523 3325 1834 1080 2070 299 558 4022 4686 1296 865 955 3452 2951 4938 455 5701 699 938 607 121 687 6262 162 1210 5164 381 2968 531 9522 524 4490 513 5600 5850 3728 1125 4016 2140 1989 6441 3600 4172 557 2709 144 2421 830 4845 285 264 295 589 1022 2617 1153 2127 666 500 1638 607 629 71 1454 104 813 1917 405 1536 784 841 3086 810 3264 660 4719 2889 121 9372 1946.3000000000 132 9372 48 43 1944.1700000000 1947.6800000000 3.5100000000 327 3002 0.1935483870 14 31 1946.7900000000 537.1289735043 43 100 176.3488372093 False False 300 77 633 293 521 109 63 96 307 91 169 78 96 60 311 93 85 283 73 64 82 304 209 96 67 428 64 246 146 186 111 83 80 87 102 55 124 292 622 87 195 57 58 9373 1953.9400000000 132 9373 6 5 1953.7100000000 1954.4200000000 0.7100000000 330 10028 1.0000000000 1 1 1953.9400000000 155.4000000000 5 83 155.4000000000 False False 62 248 182 182 103 9374 1959.7900000000 132 9374 77 71 1958.6000000000 1960.5600000000 1.9600000000 332 5921 0.5000000000 1 6 1959.8000000000 455.5839950193 71 100 146.6760563380 False False 84 95 218 81 262 82 157 260 377 90 81 85 144 72 171 86 421 75 155 68 167 82 128 106 69 95 191 66 127 208 89 198 165 135 86 123 588 382 153 84 104 187 76 72 337 132 72 128 152 85 66 132 127 68 123 107 72 172 165 193 125 131 129 161 108 63 151 412 73 124 61 9375 1978.5700000000 132 9375 70 58 1977.6000000000 1979.2400000000 1.6400000000 336 3718 0.1333333333 7 30 1978.5000000000 246.8393548179 58 100 107.7068965517 False False 63 98 71 139 83 54 95 103 114 157 72 81 137 130 92 166 138 103 200 91 148 63 192 88 141 56 81 302 63 144 141 124 71 90 54 128 124 113 109 72 81 83 162 141 63 76 76 118 60 99 65 74 54 117 131 116 146 94 9376 1984.0400000000 132 9376 5 5 1983.9300000000 1984.2800000000 0.3500000000 338 3740 0.9551282051 58 156 1984.1200000000 1269.3048945034 5 100 1804.0000000000 False False 2424 1733 1099 1133 2631 9377 1987.3400000000 132 9377 46 39 1986.4100000000 1988.2500000000 1.8400000000 338 3777 1.3333333333 3 3 1987.3400000000 100.0000000000 39 100 130.7948717948 False False 118 80 106 115 139 102 102 94 95 255 131 138 149 167 56 114 92 143 196 90 121 240 91 113 101 98 179 184 263 78 84 90 83 97 182 130 138 218 129 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 9378 1997.3800000000 132 9378 88 87 1996.7300000000 1998.3600000000 1.6300000000 341 3840 0.9240506329 48 79 1997.3400000000 245.9682320955 87 100 557.3333333333 False False 143 334 630 1246 706 653 327 834 903 456 663 2210 679 265 518 66 498 1598 603 428 1002 393 783 842 669 277 841 735 229 276 209 637 680 126 542 557 120 306 332 1240 226 472 193 332 980 503 256 793 643 1093 1072 531 522 268 459 61 966 1045 1527 70 240 136 184 680 687 556 227 724 329 351 429 251 621 324 461 337 433 1002 294 594 575 227 264 259 1009 652 74 9379 2003.1400000000 132 9379 24 23 2002.4100000000 2003.7500000000 1.3400000000 344 3919 3.0000000000 1 1 2003.1400000000 142.1304347826 23 100 142.1304347826 False False 221 383 74 119 257 86 74 153 79 105 174 76 69 308 174 182 166 177 64 134 65 65 64 9380 2033.8700000000 132 9380 5 5 2033.2900000000 2034.0600000000 0.7700000000 354 3417 4.0000000000 1 1 2033.8700000000 208.4000000000 5 100 208.4000000000 False False 221 62 118 406 235 9381 2045.9800000000 132 9381 94 94 2044.9500000000 2047.0800000000 2.1300000000 359 3419 0.8500000000 3 20 2046.0000000000 1044.4451978235 94 100 2959.0638297872 False False 3839 3000 1515 2169 1979 5467 3514 3905 4156 7706 2650 4588 1592 4217 3162 3613 3994 2662 4340 4960 2198 2955 4259 2280 3351 2619 3865 2298 2417 1784 4331 2029 1447 2841 1300 3600 2548 2446 2997 1518 5101 4938 1652 3096 3193 5111 1619 1904 2833 2865 1574 904 1620 4256 2240 5266 3290 1688 3020 940 2817 2084 2679 2985 2391 3188 2913 897 1641 3351 4400 3583 1816 2981 1825 1757 3463 3301 1203 2570 3986 1974 2707 6128 5077 2791 3326 2698 1581 2629 1235 4782 1829 2343 9382 2064.8600000000 132 9382 11 9 2064.5200000000 2065.4800000000 0.9600000000 368 7996 0.3333333333 3 9 2065.0300000000 171.7480862301 9 83 143.2222222222 False False 201 93 284 80 116 208 153 87 67 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9383 2079.1000000000 132 9383 88 88 2078.2100000000 2080.3200000000 2.1100000000 374 3443 0.7272727272 31 99 2079.0900000000 1092.5346029625 88 100 5471.0000000000 False False 3018 2287 8983 3579 13137 17623 3756 5853 17595 11988 4231 5278 3024 2588 15901 1181 3093 5294 6129 4369 3788 1747 5666 4154 5135 11284 6285 2442 1364 6746 11602 3821 6815 471 3508 6263 2003 4492 1784 10338 2570 4429 1149 5886 7958 3591 2077 4257 17519 2641 6762 5192 6591 2683 3638 723 2720 3450 4202 945 8685 2271 2466 1589 17609 4445 16962 13342 1976 3489 3044 1529 392 3559 4158 3041 5219 14047 5742 1280 2665 4720 1878 3267 1011 7074 17754 636 9384 2091.5500000000 132 9384 46 39 2090.9100000000 2092.9800000000 2.0700000000 378 3621 4.3333333333 2 3 2091.6600000000 268.4527585768 39 100 240.8205128205 False False 80 97 1854 119 66 81 76 128 123 58 60 131 976 173 751 169 74 147 61 210 135 122 68 65 75 198 146 118 60 70 104 58 251 83 83 1948 130 51 193 9385 2098.3600000000 132 9385 5 5 2097.9100000000 2098.8300000000 0.9200000000 380 3645 0.6307692307 59 65 2098.4600000000 146.0720856199 5 100 183.8000000000 False False 195 165 126 152 281 9386 2107.7700000000 132 9386 5 5 2107.5400000000 2107.9200000000 0.3800000000 382 10029 1.0000000000 1 1 2107.7700000000 178.2000000000 5 100 178.2000000000 False False 253 90 129 121 298 9387 2136.2000000000 132 9387 62 59 2133.5100000000 2136.9400000000 3.4300000000 394 4419 0.7894736842 26 38 2136.2100000000 508.8156922138 59 100 195.4237288135 False False 88 201 292 146 93 114 153 353 149 68 256 325 249 130 260 124 145 397 72 247 199 64 73 382 277 311 58 202 601 289 293 398 235 170 82 129 235 254 121 274 244 106 230 256 315 230 74 68 210 78 98 99 168 211 110 57 123 265 79 9388 2142.3000000000 132 9388 75 73 2141.5700000000 2144.4600000000 2.8900000000 395 4300 0.9328859060 36 149 2142.3100000000 6739.1953718314 73 100 5854.3835616438 False False 1359 8302 1573 13755 1223 3037 6657 4573 87 2360 16716 2313 1234 2460 11074 14877 4513 2008 11608 722 3804 4454 17481 4213 8140 1386 2154 16933 13868 13723 929 2187 8515 19154 11045 14522 463 15731 4744 2556 783 6437 1923 10922 4148 3987 5164 11229 4792 11162 11598 13854 1429 1009 10636 2901 2066 2128 3207 9249 1397 360 759 3122 1749 649 9125 2988 900 2171 410 4984 3679 9389 2159.0300000000 132 9389 32 26 2157.8200000000 2160.1300000000 2.3100000000 400 4283 6.0000000000 1 1 2159.0300000000 107.3461538461 26 100 107.3461538461 False False 65 68 62 55 66 101 115 66 246 123 63 71 63 59 119 108 71 181 256 71 81 127 97 154 59 244 9390 2171.4800000000 132 9390 18 18 2170.7600000000 2172.6600000000 1.9000000000 401 4249 0.2000000000 10 35 2171.4900000000 274.9117539658 18 100 122.2222222222 False False 84 88 178 82 65 117 270 67 267 253 66 57 57 242 68 111 55 73 9391 2181.2400000000 132 9391 16 13 2180.3600000000 2182.1200000000 1.7600000000 402 10030 1.0000000000 1 1 2181.2400000000 77.1538461538 13 83 77.1538461538 False False 125 77 95 64 63 77 60 82 72 79 68 76 65 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 9392 2192.8900000000 132 9392 5 5 2192.4500000000 2193.4000000000 0.9500000000 409 6317 0.5000000000 12 20 2192.8800000000 166.1772287909 5 100 331.4000000000 False False 207 389 703 138 220 9393 2200.2200000000 132 9393 22 20 2199.1700000000 2201.2400000000 2.0700000000 411 10031 1.0000000000 1 1 2200.2200000000 72.1000000000 20 67 72.1000000000 False False 64 72 57 75 65 81 82 51 57 81 98 67 60 94 86 57 53 81 69 92 9394 2224.8800000000 132 9394 36 30 2224.2800000000 2225.8300000000 1.5500000000 420 4495 0.8000000000 4 5 2224.8800000000 100.0000000000 30 100 90.2666666666 False False 66 84 67 81 80 72 119 62 88 119 97 85 64 142 71 61 99 104 74 129 122 157 67 66 72 72 81 73 76 158 9395 2231.7900000000 132 9395 13 11 2231.1500000000 2232.5000000000 1.3500000000 423 4477 0.6666666666 3 6 2231.8100000000 109.9805162290 11 83 78.4545454545 False False 55 95 71 59 73 70 66 126 89 51 108 9396 2244.1000000000 132 9396 91 91 2241.5800000000 2245.6000000000 4.0200000000 427 3975 0.3750000000 3 16 2244.5400000000 1974.1256629352 91 100 4437.0879120879 False False 4884 4533 2514 4970 2547 8718 4570 5064 6410 10203 3538 5981 2553 5723 4714 5178 5366 5122 4985 7289 4702 4142 5522 3007 4086 4712 5447 2950 4212 1921 6606 2548 2449 4165 1299 5153 4205 3262 4008 2833 7334 8113 3369 4826 4083 7835 2577 2253 3671 4165 2571 4416 5613 2803 7138 4860 2861 5198 5383 4355 6487 4699 3625 4396 4111 1951 4958 5678 5103 1936 4590 3253 2869 4708 4339 1247 3547 5715 3240 2983 9941 7644 3895 4643 3322 2178 2850 1547 6403 3156 3246 9397 2246.9800000000 132 9397 5 5 2246.5400000000 2247.2000000000 0.6600000000 428 10032 1.0000000000 1 1 2246.9800000000 821.8000000000 5 50 821.8000000000 False False 494 914 1015 905 781 9398 2265.5400000000 132 9398 26 25 2264.5400000000 2266.1800000000 1.6400000000 432 3937 4.0000000000 1 1 2265.5400000000 217.1600000000 25 100 217.1600000000 False False 722 132 82 63 173 72 65 286 196 584 55 76 111 63 166 125 160 150 154 91 258 1227 143 106 169 9399 2286.1500000000 132 9399 62 62 2284.6200000000 2288.6700000000 4.0500000000 438 4067 0.9178082191 36 146 2286.2100000000 1757.2501951287 62 100 7935.9354838709 False False 8301 5130 7493 7218 11620 10464 13110 6160 5552 9265 15582 11812 6243 3177 8862 7134 14640 14693 4201 1503 13007 7933 10076 5227 5968 5370 15946 7191 10880 2040 12795 14450 12693 3582 5233 6605 14712 16445 15885 7149 2672 6266 6149 8462 67 1264 6292 11719 5881 3572 2006 3596 3190 76 10492 3912 4917 14494 5221 10688 1716 14029 9400 2291.1900000000 132 9400 65 65 2289.7600000000 2293.2100000000 3.4500000000 438 4062 0.8023255813 29 86 2291.2600000000 4848.5841447935 65 100 1445.0307692307 False False 1480 559 814 850 2488 1710 1170 3023 681 576 959 6287 2300 654 364 1050 759 2205 723 2973 422 183 175 1663 878 1416 934 635 590 3790 804 1400 246 1676 3457 1884 369 566 652 3047 5293 6881 755 291 661 674 850 101 689 2444 622 406 202 376 302 84 1892 926 420 520 3824 890 1359 209 6844 9401 2301.6400000000 132 9401 30 28 2301.1600000000 2302.3700000000 1.2100000000 440 4647 0.3392857142 24 112 2301.7300000000 1056.5188759993 28 100 318.0714285714 False False 286 84 86 495 90 961 468 106 162 109 88 192 191 70 80 70 153 123 128 836 1118 56 432 399 716 206 97 1104 9402 2305.1500000000 132 9402 5 5 2304.2400000000 2305.7300000000 1.4900000000 441 10033 1.0000000000 1 1 2305.1500000000 477.4000000000 5 100 477.4000000000 False False 457 301 309 182 1138 9403 2323.0100000000 132 9403 6 6 2322.3900000000 2323.3500000000 0.9600000000 450 6667 2.0000000000 1 1 2323.0100000000 74.0000000000 6 20 74.0000000000 False False 111 60 55 80 67 71 9404 2341.9300000000 132 9404 9 5 2341.5200000000 2343.1700000000 1.6500000000 457 4637 7.0000000000 1 1 2341.9300000000 122.4000000000 5 100 122.4000000000 False False 129 125 69 93 196 9405 2352.4000000000 132 9405 19 14 2351.3000000000 2354.9100000000 3.6100000000 462 10034 1.0000000000 1 1 2352.4000000000 68.7142857142 14 60 68.7142857142 False False 68 58 69 79 78 64 58 65 53 64 85 63 79 79 9406 2359.5500000000 132 9406 83 81 2358.8100000000 2360.0500000000 1.2400000000 463 4760 0.8135593220 40 59 2359.5600000000 145.9991190067 81 100 238.8024691358 False False 348 129 123 349 96 288 189 328 253 147 321 472 143 205 285 358 364 433 345 302 53 476 246 296 216 226 121 167 104 226 118 350 136 187 280 124 442 158 357 271 378 149 89 248 118 153 315 390 690 225 211 192 271 272 298 215 142 131 181 207 126 333 109 196 142 241 139 108 105 262 230 181 277 161 166 363 160 112 583 193 249 9407 2369.2000000000 132 9407 5 5 2369.0600000000 2369.5200000000 0.4600000000 466 4738 0.7195121951 78 82 2369.3500000000 110.0974624188 5 100 180.8000000000 False False 248 154 116 52 334 9408 2409.0000000000 132 9408 5 5 2408.4200000000 2409.1900000000 0.7700000000 481 4567 47.0000000000 1 1 2409.0000000000 484.0000000000 5 100 484.0000000000 False False 633 452 361 187 787 9409 2411.4700000000 132 9409 7 5 2410.3800000000 2412.1200000000 1.7400000000 481 6194 2.0000000000 1 1 2411.4700000000 67.2000000000 5 33 67.2000000000 False False 55 89 62 62 68 9410 2414.3900000000 132 9410 5 5 2414.2000000000 2415.2900000000 1.0900000000 481 4564 3.1666666666 3 6 2414.5600000000 115.6499780424 5 100 144.6000000000 False False 204 93 118 86 222 9411 2453.9200000000 132 9411 19 19 2453.4000000000 2455.2100000000 1.8100000000 491 10036 1.0000000000 1 1 2453.9200000000 76.0000000000 19 33 76.0000000000 False False 75 61 71 146 60 60 74 88 92 102 85 79 53 59 57 98 61 65 58 9412 2458.4000000000 132 9412 8 8 2458.0600000000 2459.4300000000 1.3700000000 492 5572 0.5333333333 22 30 2458.3400000000 475.7919446564 8 100 314.2500000000 False False 564 70 485 325 56 204 747 63 9413 2553.2400000000 132 9413 11 10 2552.3700000000 2553.7500000000 1.3800000000 518 10035 1.0000000000 1 1 2553.2400000000 97.1000000000 10 67 97.1000000000 False False 83 63 77 104 82 70 174 151 86 81 9414 2571.8000000000 132 9414 26 24 2570.4700000000 2572.4400000000 1.9700000000 524 4979 3.5000000000 1 2 2571.8100000000 100.0000000000 24 83 84.7083333333 False False 66 81 58 192 67 100 138 55 50 75 102 74 69 54 73 114 77 62 73 118 79 59 109 88 9415 2586.7200000000 132 9415 13 13 2585.7700000000 2587.1200000000 1.3500000000 527 6602 10.0000000000 1 1 2586.7200000000 69.7692307692 13 50 69.7692307692 False False 71 86 87 117 52 57 65 63 59 59 67 53 71 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 9416 2621.1800000000 132 9416 88 88 2619.3800000000 2622.8200000000 3.4400000000 531 5012 0.6558441558 55 154 2621.2200000000 2466.8069014553 88 100 6636.0227272727 False False 6187 5210 3195 7909 6349 9027 10251 9330 7742 1135 10231 7238 8331 6627 9335 3787 4196 9417 10559 8649 6851 3466 10656 9760 10252 760 10087 3833 6599 4931 560 2844 11330 1704 6689 10356 3927 8894 3649 8448 6627 10450 2126 10419 9759 10408 3997 8799 7567 8731 9158 10258 11226 5999 7755 2350 9879 5910 7756 2825 2783 2944 4740 8779 10617 9122 9175 6965 3779 5048 3969 2974 1031 4950 744 7114 10170 1573 7422 6818 5370 9470 3692 8921 1810 10410 9021 2259 9417 2624.5200000000 132 9417 8 8 2624.1300000000 2624.7300000000 0.6000000000 532 8442 4.0000000000 1 1 2624.5200000000 6745.0000000000 8 83 6745.0000000000 False False 5771 3956 8454 6536 8647 7212 8128 5256 9418 2647.7200000000 132 9418 6 5 2646.9800000000 2648.3600000000 1.3800000000 541 10038 1.0000000000 1 1 2647.7200000000 63.4000000000 5 20 63.4000000000 False False 64 55 71 64 63 9419 2668.1700000000 132 9419 10 8 2667.4400000000 2669.2700000000 1.8300000000 546 4947 5.2500000000 4 4 2668.2000000000 103.2007008097 8 100 105.0000000000 False False 76 96 86 76 87 130 153 136 9420 2705.7900000000 132 9420 9 9 2705.2300000000 2706.2900000000 1.0600000000 557 10037 1.0000000000 2 2 2705.7300000000 100.0000000000 9 33 79.3333333333 False False 73 57 93 117 99 66 79 78 52 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 9421 2716.5000000000 132 9421 5 5 2716.1600000000 2716.6700000000 0.5100000000 561 4902 0.8550724637 82 138 2716.5000000000 425.2396050269 5 100 421.6000000000 False False 404 275 356 208 865 9422 2721.8500000000 132 9422 21 20 2720.9500000000 2722.5400000000 1.5900000000 562 4828 0.5172413793 24 87 2722.0400000000 692.2662502484 20 100 250.9000000000 False False 64 844 58 59 83 525 79 444 115 86 158 74 100 92 52 58 84 556 1431 56 9423 2733.2700000000 132 9423 6 5 2732.6200000000 2734.1500000000 1.5300000000 565 4820 5.0000000000 1 1 2733.2700000000 90.4000000000 5 67 90.4000000000 False False 51 105 102 123 71 9424 2806.8600000000 132 9424 5 5 2806.5100000000 2807.0900000000 0.5800000000 579 5275 7.3333333333 2 3 2806.8600000000 101.5359270904 5 100 161.4000000000 False False 222 73 85 123 304 9425 2819.8600000000 132 9425 12 11 2818.2900000000 2820.8800000000 2.5900000000 581 6625 1.7500000000 3 4 2820.0600000000 100.0000000000 11 50 81.5454545454 False False 68 86 83 110 121 64 111 57 60 56 81 9426 2833.0900000000 132 9426 5 5 2832.5500000000 2833.5200000000 0.9700000000 585 5158 0.8395061728 71 162 2833.0900000000 803.3883749256 5 100 1239.4000000000 False False 1295 640 910 621 2731 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 9427 2866.3000000000 132 9427 5 5 2865.9400000000 2866.6100000000 0.6700000000 593 5203 0.7200000000 70 75 2866.2700000000 155.0578291163 5 100 183.4000000000 False False 175 95 134 113 400 9428 3085.0400000000 132 9428 12 11 3084.0200000000 3085.8000000000 1.7800000000 638 7897 1.0000000000 2 2 3085.1000000000 100.0000000000 11 50 68.0000000000 False False 68 64 51 76 90 51 78 56 72 69 73 9429 3345.3500000000 132 9429 23 19 3343.5400000000 3346.3400000000 2.8000000000 697 5141 5.0000000000 3 3 3345.6200000000 100.0000000000 19 100 123.3157894736 False False 66 58 265 99 90 157 64 143 72 65 154 180 60 62 97 117 52 458 84 9430 984.3500000000 133 9430 27 25 983.9200000000 984.7000000000 0.7800000000 1 10039 1.0000000000 1 1 984.3500000000 127.6800000000 25 67 127.6800000000 False False 143 156 75 110 124 140 157 138 134 108 141 125 133 140 131 97 112 135 83 102 139 113 200 133 123 9431 989.0000000000 133 9431 95 93 988.5300000000 990.2500000000 1.7200000000 1 10040 1.0000000000 1 1 989.0000000000 654.1075268817 93 100 654.1075268817 False False 1174 336 1150 298 1088 924 272 361 1587 195 879 635 1294 1125 763 355 525 513 1269 1821 385 917 437 295 258 298 434 1568 425 328 817 126 204 515 166 419 143 1001 243 198 514 583 866 415 1184 694 107 1172 495 1008 177 190 1536 1392 1320 301 223 534 152 321 309 254 313 863 372 609 142 227 1407 1642 932 66 1104 310 350 537 1346 294 539 320 250 716 70 471 308 211 1557 1011 996 800 2022 1151 408 9432 999.8600000000 133 9432 10 9 998.9900000000 1001.0600000000 2.0700000000 6 10044 1.0000000000 1 1 999.8600000000 71.8888888888 9 20 71.8888888888 False False 51 123 61 65 60 79 63 68 77 9433 1011.8000000000 133 9433 16 15 1010.5100000000 1012.5500000000 2.0400000000 10 10045 0.5000000000 6 8 1011.7200000000 356.3672207837 15 50 204.4000000000 False False 92 108 246 210 213 208 247 158 194 138 183 311 415 134 209 9434 1014.5800000000 133 9434 94 94 1013.7700000000 1015.4000000000 1.6300000000 10 10042 1.0000000000 1 1 1014.5800000000 491.0319148936 94 100 491.0319148936 False False 421 594 522 489 686 258 239 333 377 367 660 356 365 342 367 269 265 913 209 448 721 387 560 266 429 361 464 270 973 602 605 115 548 1014 547 548 415 898 418 392 194 246 192 816 653 104 205 197 856 852 361 225 360 617 457 117 521 533 859 278 342 231 442 491 1140 530 564 176 398 621 402 679 197 872 556 728 878 495 463 768 444 592 698 106 241 570 421 1061 675 612 449 316 367 976 9435 1017.5400000000 133 9435 53 52 1016.9800000000 1017.9600000000 0.9800000000 10 10043 1.0000000000 1 1 1017.5400000000 244.0576923076 52 100 244.0576923076 False False 60 216 69 436 146 947 298 350 90 77 144 99 87 467 77 127 128 311 150 262 233 194 990 103 279 123 292 81 132 101 131 239 238 256 73 265 103 69 124 109 301 91 144 588 271 1534 58 234 56 198 356 184 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac Siloxane A104001 101 True False False 1 9436 1030.8400000000 133 9436 94 94 1030.0400000000 1031.5600000000 1.5200000000 15 7 1.0000000000 6 22 1030.8400000000 775.2886913450 94 100 1671.4680851063 False False 1167 1499 1220 1688 2186 1094 1389 1458 1935 896 1812 3307 871 2406 1234 1059 2066 3040 2151 2972 1973 1337 2016 996 1361 1189 1899 1351 2301 1996 2052 558 1037 2476 767 1505 1031 1912 621 694 2008 2136 1149 2289 2468 921 654 677 2484 2237 1329 737 1043 2285 1733 1453 943 1481 2437 712 1594 1200 1374 1359 2165 1783 2065 689 1255 2211 1874 2140 452 1744 1643 1432 2652 3574 1183 2257 1187 1154 6092 329 1949 2209 773 2753 1535 1983 1040 2751 873 2146 9437 1047.4900000000 133 9437 139 94 1043.7200000000 1050.3700000000 6.6500000000 20 8188 1.0000000000 1 2 1047.7100000000 361.6024814085 94 100 1436.0744680851 False False 1266 1300 1764 1704 1239 2444 2004 1635 1904 796 1168 2253 1273 1673 1073 1635 1989 1404 1606 2284 1923 1631 1283 2263 1876 315 1695 1493 1631 1406 1453 1171 1533 1315 467 1413 1556 1009 1262 1486 2050 2326 1274 891 1635 299 1387 385 1491 1527 1217 280 1318 1252 2231 1938 1346 1317 1170 244 1463 2186 1540 1304 1275 1211 2373 522 1511 1099 2071 1016 274 2118 1334 1171 1381 1787 1759 1082 974 1108 1947 1064 2465 1275 568 1312 1442 1642 1437 1993 1588 1526 9438 1060.7100000000 133 9438 5 5 1060.6000000000 1060.9000000000 0.3000000000 21 35 1.0000000000 1 3 1060.7100000000 181.8498661798 5 100 293.8000000000 False False 331 282 296 181 379 9439 1064.8000000000 133 9439 94 94 1063.5900000000 1066.9600000000 3.3700000000 21 10041 1.0000000000 2 3 1064.9000000000 143.4612761793 94 100 333.2659574468 False False 383 340 351 308 312 381 219 313 403 666 257 435 183 354 222 322 337 440 242 467 484 268 302 313 251 130 793 352 401 195 355 523 326 404 205 410 258 423 198 298 404 431 207 342 297 247 160 73 425 407 231 60 231 386 370 286 331 352 358 66 225 336 297 265 408 283 477 61 226 231 402 277 80 462 411 395 415 482 267 401 577 389 447 818 464 226 259 363 439 293 260 389 159 355 9440 1075.1200000000 133 9440 57 45 1073.0400000000 1080.1400000000 7.1000000000 24 6801 2.0000000000 1 1 1075.1200000000 129.4888888888 45 80 129.4888888888 False False 116 82 510 55 133 77 70 61 632 79 100 70 123 97 164 90 82 57 146 89 106 79 222 64 136 76 75 103 141 80 153 75 147 115 70 97 126 126 72 410 102 58 89 108 164 9441 1084.6500000000 133 9441 93 89 1083.7700000000 1085.3100000000 1.5400000000 27 10050 1.0000000000 1 1 1084.6500000000 199.3033707865 89 100 199.3033707865 False False 167 201 179 250 207 210 197 310 219 151 285 219 97 277 162 126 341 298 219 172 98 299 197 225 131 195 191 241 146 127 211 174 192 150 151 210 207 238 207 110 87 246 246 166 93 135 187 273 178 269 284 214 289 285 153 197 93 256 154 248 141 174 101 225 99 281 322 178 243 136 228 159 202 85 98 157 184 199 349 162 254 194 329 155 175 85 328 254 201 9442 1091.3000000000 133 9442 219 94 1086.2800000000 1098.5400000000 12.2600000000 27 72 4.0000000000 1 1 1091.3000000000 911.8191489361 94 100 911.8191489361 False False 731 1058 245 331 358 1406 648 771 906 5983 400 1213 317 424 173 679 621 426 900 1526 614 181 443 775 704 1084 3262 727 220 153 742 3200 1328 991 249 351 718 711 1280 511 766 1554 514 815 1073 951 631 1599 331 436 366 490 831 521 747 935 1193 615 455 1430 396 645 524 317 646 280 580 374 520 633 704 616 914 623 975 832 1003 589 459 1497 3312 372 742 7422 1514 217 984 327 201 274 223 1002 554 1827 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 9443 1103.7000000000 133 9443 94 94 1103.0200000000 1104.0100000000 0.9900000000 30 82 1.0000000000 1 28 1103.6900000000 3876.8030460732 94 100 11907.6063829787 False False 10190 10853 6420 6871 5800 17202 8481 6945 14507 16226 8782 8858 4425 16423 9278 20534 17171 9271 8433 13721 16139 12280 9801 12322 6101 19571 10529 6222 8318 7666 16709 14605 19392 5542 13431 5184 1943 11765 11252 10368 3084 19741 3340 16202 8719 11626 10425 15038 23964 6243 5206 15617 8696 3072 6303 8984 12016 10506 11871 19062 6095 13499 1867 15427 17143 20863 17047 17894 6731 6772 10898 9921 15410 10739 17837 9666 19125 28426 22021 19844 11239 10316 11589 21687 17698 7987 11988 3427 9798 15217 16196 4216 6931 24555 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 9444 1112.6200000000 133 9444 30 28 1110.8900000000 1113.8200000000 2.9300000000 32 92 0.5555555555 16 18 1111.4800000000 489.2130078115 28 100 174.6785714285 False False 56 918 116 67 86 85 71 115 66 359 71 61 485 100 103 81 57 75 58 89 66 86 75 391 79 894 124 57 9445 1119.6600000000 133 9445 38 37 1118.5900000000 1121.0000000000 2.4100000000 34 9593 1.0000000000 1 2 1119.6400000000 102.8766009212 37 100 209.1621621621 False False 149 122 375 62 1413 66 85 135 209 68 868 53 812 215 84 170 85 102 133 149 86 80 100 71 74 55 74 57 164 164 198 310 122 401 237 137 54 9446 1123.3600000000 133 9446 84 71 1121.8400000000 1125.5000000000 3.6600000000 34 6814 0.2857142857 1 14 1123.1400000000 2715.2162242379 71 100 645.0704225352 False False 621 70 258 736 232 59 1256 97 2432 890 186 286 76 92 158 74 2534 173 398 580 269 715 91 103 999 706 799 414 460 103 397 1225 186 218 2339 98 71 1638 1091 709 96 164 163 120 1253 1224 1925 560 3092 64 511 78 345 470 100 1602 1649 470 576 578 68 1855 99 123 1918 97 645 316 178 266 1356 9447 1131.4500000000 133 9447 96 94 1130.5300000000 1133.1000000000 2.5700000000 36 6469 0.7500000000 1 20 1131.4700000000 2317.6796763129 94 100 7469.1276595744 False False 9194 8636 8413 1179 6554 11128 5304 2106 3280 11599 3283 841 10532 6253 12013 5888 3527 920 1304 2395 4713 11288 8602 813 1446 19690 14049 948 7090 12435 16214 13280 7436 1164 7194 13037 1655 7997 6761 6298 1194 4796 2065 15151 2900 1698 3920 16569 11459 2956 11837 13130 2071 1682 745 1304 11615 8408 14560 16132 2301 3998 3350 13299 7343 9353 9773 15193 16632 6567 1728 5907 13298 7317 5749 8214 6915 7966 6628 6227 15559 7915 1158 2997 4937 24932 9958 3655 5024 2470 11652 764 4073 28595 9448 1146.1800000000 133 9448 94 93 1145.1700000000 1146.7500000000 1.5800000000 40 9274 7.0000000000 1 1 1146.1800000000 347.3978494623 93 100 347.3978494623 False False 259 168 471 357 275 371 194 499 587 1053 276 397 347 403 188 406 495 278 401 620 501 263 249 441 345 483 660 232 117 285 477 287 546 277 335 424 238 144 200 695 327 451 271 298 298 203 88 254 423 243 117 221 642 568 364 189 272 241 85 261 412 344 292 238 293 284 113 217 337 545 233 72 443 316 311 243 337 573 308 734 471 303 655 401 172 207 395 438 189 231 596 325 220 9449 1161.9400000000 133 9449 37 32 1161.1500000000 1163.8400000000 2.6900000000 42 10053 1.0000000000 1 1 1161.9400000000 124.5625000000 32 100 124.5625000000 False False 62 84 81 64 662 78 71 98 76 69 70 449 63 74 201 56 80 77 65 67 88 62 62 83 59 66 427 64 325 75 50 78 b1b92fe0-7cc2-45f3-94d3-da8b65f81beb Phosphoric acid monomethyl ester Acid (Phosphate) M000507 101 no CH5O4P InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4) ChEBI:340824 monomethylphosphate 4485adb0-af5f-4a51-bf60-702f4c975de2 Phosphoric acid monomethyl ester (2TMS) A119001 101 C7H21O4PSi2 18291-81-1 True False False 1 9450 1170.1400000000 133 9450 74 74 1169.0100000000 1171.4000000000 2.3900000000 46 9920 1.0000000000 3 4 1170.1200000000 188.5098304735 74 100 426.5945945945 False False 302 316 532 176 222 773 556 538 611 377 278 563 303 60 259 194 578 434 320 183 811 931 693 1138 181 264 123 605 515 584 207 645 470 1044 415 452 83 548 1076 1350 239 282 373 149 1237 186 487 468 646 58 260 460 302 221 92 445 307 250 327 387 282 286 152 249 251 480 405 469 423 216 561 131 464 313 9451 1178.7200000000 133 9451 21 18 1177.0000000000 1180.3700000000 3.3700000000 49 10054 1.0000000000 1 1 1178.7200000000 92.9444444444 18 100 92.9444444444 False False 87 60 92 85 91 76 78 120 113 115 258 65 88 62 60 78 75 70 9452 1187.5200000000 133 9452 63 51 1185.7400000000 1188.5800000000 2.8400000000 51 10051 1.0000000000 1 1 1187.5200000000 91.8039215686 51 83 91.8039215686 False False 64 74 71 81 175 84 73 84 133 84 135 122 71 112 81 204 83 84 92 96 77 92 79 107 71 115 119 76 55 66 71 66 58 82 63 61 56 67 146 107 67 60 198 67 94 73 123 67 70 132 94 9453 1192.2800000000 133 9453 17 17 1191.7400000000 1192.6000000000 0.8600000000 52 161 0.4166666666 1 12 1192.3400000000 800.4576845704 17 50 391.7647058823 False False 457 314 161 1092 88 289 313 411 586 379 295 550 394 473 512 200 146 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 9454 1197.6000000000 133 9454 87 87 1196.9800000000 1198.9200000000 1.9400000000 53 139 0.7619047619 1 21 1197.5900000000 3473.7374382823 87 100 12452.3793103448 False False 18081 21256 18770 3771 1922 38389 215 23939 27769 560 6768 2471 2845 20590 4565 17853 9902 2225 4014 20340 12924 23729 10994 26823 7002 242 8319 7819 435 11273 313 29762 8755 11423 15060 16653 11025 26464 20578 12431 21557 4081 12166 9852 9898 7912 18072 26503 2782 2950 12120 5405 6021 22892 14563 17338 4142 16569 5440 12451 10571 13703 18593 440 2076 21532 5766 23501 17093 35163 17223 11807 7241 30438 113 21169 589 37113 192 11425 3358 12259 6561 11818 2580 2799 17251 9455 1202.2600000000 133 9455 30 27 1201.6200000000 1202.8400000000 1.2200000000 55 10052 1.0000000000 1 1 1202.2600000000 84.9629629629 27 67 84.9629629629 False False 87 75 111 83 89 128 82 98 79 61 60 75 57 54 83 78 63 99 176 99 92 62 74 81 72 94 82 9456 1206.1500000000 133 9456 94 93 1205.7600000000 1206.6000000000 0.8400000000 56 6051 2.3333333333 1 3 1206.1300000000 271.8631446309 93 100 517.1720430107 False False 431 340 446 589 637 611 257 296 312 393 344 1117 334 439 460 164 396 937 440 932 632 513 727 493 283 503 471 542 657 530 743 233 410 772 418 464 232 620 127 305 774 745 401 777 752 512 349 171 761 714 422 352 499 752 621 610 183 503 679 334 603 460 297 239 604 363 745 352 434 341 317 618 114 520 560 538 842 911 392 740 138 447 1294 711 592 135 780 470 631 425 873 411 739 9457 1210.2300000000 133 9457 12 9 1208.9300000000 1210.8400000000 1.9100000000 56 7018 2.0000000000 1 1 1210.2300000000 319.0000000000 9 100 319.0000000000 False False 129 271 237 322 89 57 822 62 882 9458 1224.7400000000 133 9458 10 9 1224.2300000000 1225.3000000000 1.0700000000 61 7943 0.6666666666 3 3 1224.7400000000 100.0000000000 9 50 71.0000000000 False False 62 52 69 97 62 66 79 75 77 9459 1231.6800000000 133 9459 64 56 1228.9700000000 1233.3300000000 4.3600000000 64 6853 3.0000000000 1 1 1231.6800000000 169.5892857142 56 100 169.5892857142 False False 72 126 127 61 64 570 176 250 159 132 65 64 85 74 201 100 88 417 251 250 165 259 193 81 272 226 66 108 91 193 225 302 196 66 345 121 101 74 93 88 216 327 137 181 89 156 67 148 194 120 802 70 165 74 81 73 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 9460 1236.7400000000 133 9460 94 94 1236.3300000000 1237.4000000000 1.0700000000 67 172 1.0000000000 7 26 1236.7100000000 1550.6168505826 94 100 6546.2446808510 False False 6475 7766 4911 5112 4626 9179 8975 8621 9197 7677 7219 8855 4729 8877 5364 8893 10041 5548 9099 8220 7211 6079 7455 7096 8921 6774 5136 7426 4472 4287 7456 5401 4915 5666 4537 6696 7346 4475 7720 4573 8677 8627 5201 6222 5573 8865 4949 6550 5756 5347 4824 4069 5667 7653 6418 9228 8236 4613 6198 4155 5719 7117 7298 7920 4227 7711 5973 4097 5446 7882 9600 6191 5834 5715 4776 5367 6319 6478 4757 5282 6591 6153 6987 10051 8982 6072 7718 5758 4536 4743 4701 8516 6035 4941 9461 1253.6000000000 133 9461 86 86 1252.9900000000 1254.3800000000 1.3900000000 71 187 1.0000000000 6 22 1253.6400000000 1157.7916560158 86 100 6327.4534883720 False False 3240 1537 1350 8990 7783 3128 7662 6842 2448 527 15437 15856 7319 4435 7618 1355 2270 11628 14693 4392 5074 2433 8437 9227 12407 81 21245 2556 4972 924 131 1849 9498 939 2821 6609 1799 6076 1474 16208 2726 11787 1513 9751 23157 16629 3466 7183 7379 13229 19542 10761 13647 1804 6059 9817 4982 11974 744 906 1359 2167 5165 9863 5208 6612 2053 1320 1819 1183 2853 505 2565 3997 7368 662 4335 4254 4490 9705 2647 14754 1442 16360 10151 998 9462 1255.5600000000 133 9462 7 7 1255.2400000000 1256.1700000000 0.9300000000 71 10055 1.0000000000 1 1 1255.5600000000 453.2857142857 7 60 453.2857142857 False False 143 601 282 695 284 364 804 9463 1259.3700000000 133 9463 94 94 1259.1000000000 1259.8600000000 0.7600000000 72 5975 0.7586206896 5 29 1259.3800000000 4017.0922190853 94 100 13570.1063829787 False False 11173 12680 10048 8213 8956 18877 13600 16035 18876 52020 6944 15924 7566 17207 8692 16497 15868 11075 13442 18967 13920 10381 11436 14757 12212 13244 25413 14473 10122 7460 16030 41999 10131 11495 9414 12473 8390 9926 10347 9111 16289 17990 7073 12240 10145 15503 7311 10182 13769 11666 8360 9374 7948 11302 13264 15037 14478 8733 11195 9447 7673 16307 7280 15499 9928 14370 13901 9727 6984 12663 17765 10177 10481 12581 10285 11028 12853 16918 9912 12242 29770 12652 12526 59686 18650 7583 12211 10612 10379 8865 9959 15678 10043 11702 9464 1263.0800000000 133 9464 91 91 1261.9400000000 1263.8500000000 1.9100000000 73 5390 3.5000000000 1 2 1263.1000000000 546.3339320638 91 100 11209.8241758242 False False 18023 6730 7677 3321 5238 13789 5205 11706 10888 27636 9106 9690 15884 8043 4164 4833 6017 16020 37575 10195 9865 12331 31207 10385 175 1453 33116 6630 2884 6087 19254 14578 1786 6963 12849 17054 11082 6942 21726 8882 8749 8360 10216 31163 36672 75 16873 11780 7680 192 4875 33161 18627 17758 5915 16426 2609 115 3652 10904 4921 1969 6421 5198 6636 172 4187 6335 34841 4661 9460 5259 10633 12457 9261 1747 13228 675 26413 4448 1827 19708 719 10403 13304 23512 29273 7404 21124 7440 3667 9465 1275.8900000000 133 9465 18 17 1274.8800000000 1276.5900000000 1.7100000000 77 223 5.0000000000 2 2 1275.4200000000 100.0000000000 17 100 248.9411764705 False False 67 61 813 622 59 434 71 68 61 57 59 61 58 64 781 67 829 9466 1286.9400000000 133 9466 7 6 1286.6300000000 1287.4000000000 0.7700000000 82 10056 0.3333333333 4 6 1286.9700000000 100.0000000000 6 67 81.5000000000 False False 60 92 81 134 60 62 9467 1290.8200000000 133 9467 101 87 1290.3400000000 1293.0000000000 2.6600000000 83 246 7.0000000000 1 1 1290.8200000000 520.5977011494 87 100 520.5977011494 False False 499 358 172 549 263 398 254 604 346 542 570 749 448 365 216 158 363 650 1304 702 487 218 575 768 1936 290 1241 330 107 158 293 244 1130 91 470 706 347 456 291 2093 482 986 179 1073 1304 899 269 532 197 461 1165 1025 1268 370 296 69 362 506 1514 81 135 182 460 223 318 920 222 279 337 318 195 214 287 165 646 174 388 458 115 320 953 375 670 157 1548 346 108 9468 1296.2800000000 133 9468 43 43 1295.7400000000 1296.8200000000 1.0800000000 85 343 8.0000000000 1 1 1296.2800000000 1576.4186046511 43 100 1576.4186046511 False False 4196 271 121 540 66 79 2004 4344 779 112 3869 1326 66 587 686 3656 3017 3669 2623 473 4372 2226 3157 3118 1967 348 2698 3103 1353 1433 383 3262 3069 166 189 239 157 83 65 1181 1668 667 398 9469 1301.7000000000 133 9469 93 88 1300.5200000000 1302.5200000000 2.0000000000 89 349 0.3684210526 3 19 1301.9800000000 2422.1513377902 88 100 2140.9204545454 False False 567 558 591 2523 631 830 643 765 629 34117 2042 2450 1254 601 824 278 483 2454 1437 585 411 353 677 873 2044 19389 1587 517 706 458 17199 166 1831 265 552 2109 541 577 377 2826 346 2459 335 2459 2324 2018 381 647 763 2521 2352 1237 1291 549 695 255 1502 469 2170 270 713 299 450 956 961 677 609 907 467 441 326 360 317 393 14366 642 933 23278 501 635 528 1352 447 2086 324 1547 739 384 9470 1309.9200000000 133 9470 88 88 1309.5800000000 1310.3600000000 0.7800000000 90 275 0.8750000000 3 16 1309.9300000000 471.1452788501 88 100 1352.8750000000 False False 2095 2004 1371 1774 697 2060 874 1580 2544 1696 446 1017 391 1081 761 2421 2754 1070 989 2271 2687 956 1153 1100 711 1373 625 2141 586 1244 1167 1802 978 1484 3088 786 1448 1170 1266 825 2152 545 555 909 677 291 992 1373 473 1220 686 1096 907 1789 716 1690 1336 2666 1715 1894 1143 1180 1999 544 769 3132 683 1841 1962 2101 1799 783 1074 2408 825 2067 1154 1714 2595 501 1659 669 1478 462 510 723 844 2266 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 9471 1320.3000000000 133 9471 88 88 1319.8700000000 1320.5700000000 0.7000000000 95 289 1.0000000000 3 24 1320.3000000000 2224.7203010801 88 100 6068.2500000000 False False 4115 3312 3681 10115 5865 8148 7406 11560 9299 2666 10115 15011 5446 3409 5335 8324 10372 10176 10798 5082 8360 1468 9186 9716 7892 2254 11368 6878 4128 3135 1549 2311 5720 5323 10205 6056 2632 6684 2783 8025 3212 4198 1345 4992 14414 6971 2257 8554 3503 8245 14299 6136 6608 3549 6922 5147 9297 9085 11022 7003 3756 2019 4165 6811 8587 5385 6526 5125 3316 3565 2390 2497 4037 4636 2034 4210 6798 2864 4756 3086 6195 6374 2688 8029 1630 7829 4683 7348 9472 1332.8200000000 133 9472 8 6 1332.2500000000 1333.2900000000 1.0400000000 102 399 1.0000000000 2 4 1332.8000000000 109.3529318598 6 100 146.6666666666 False False 84 139 228 139 149 141 9473 1335.6200000000 133 9473 5 5 1335.5800000000 1335.7100000000 0.1300000000 103 404 0.8923076923 14 65 1335.6200000000 1530.8991108215 5 100 4352.2000000000 False False 6632 4235 3805 2430 4659 9474 1338.5600000000 133 9474 29 25 1337.9800000000 1339.1200000000 1.1400000000 104 10065 1.0000000000 1 1 1338.5600000000 84.8000000000 25 50 84.8000000000 False False 61 92 61 76 95 79 86 78 103 85 138 86 69 73 86 54 58 75 72 91 98 89 193 62 60 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 9475 1346.3400000000 133 9475 88 88 1345.8700000000 1346.9800000000 1.1100000000 110 383 0.5833333333 5 12 1346.3400000000 336.6729185160 88 100 995.6818181818 False False 740 1593 3188 974 2101 3092 172 443 2733 797 304 696 107 1020 2268 839 1045 528 338 1024 1151 660 417 282 555 635 332 2109 315 1722 603 678 960 404 2025 781 617 344 905 675 1057 562 632 1203 297 94 822 478 2331 633 1051 337 303 1238 549 1063 724 939 843 574 4306 512 1503 183 1729 875 2723 5072 1499 998 810 807 690 857 742 624 270 548 1152 265 949 312 602 311 417 346 1655 961 9476 1351.0800000000 133 9476 86 79 1350.2000000000 1351.5400000000 1.3400000000 111 5318 0.7500000000 1 8 1351.0200000000 1527.0478681509 79 100 729.6455696202 False False 359 178 122 1335 512 1063 310 310 3528 1517 2362 91 862 70 1184 850 82 129 542 605 318 889 157 1666 293 457 210 286 780 71 473 1053 506 486 466 1342 1344 360 1169 2214 4445 257 220 772 1687 1928 942 1158 162 1553 149 1122 130 2317 267 735 470 80 546 270 286 292 75 75 67 71 67 552 539 86 770 245 845 439 1826 265 695 407 279 9477 1355.3900000000 133 9477 5 5 1354.8200000000 1355.9000000000 1.0800000000 114 439 0.7857142857 14 14 1355.4300000000 100.0000000000 5 100 284.4000000000 False False 436 212 204 115 455 9478 1364.5000000000 133 9478 29 26 1361.3400000000 1365.2500000000 3.9100000000 117 10066 1.0000000000 1 1 1364.5000000000 91.9230769230 26 100 91.9230769230 False False 66 134 77 62 86 87 76 87 186 89 78 64 67 77 134 155 73 99 83 84 71 71 137 77 58 112 9479 1371.5100000000 133 9479 112 87 1367.9500000000 1372.1200000000 4.1700000000 118 10067 1.0000000000 1 1 1371.5100000000 218.7816091954 87 100 218.7816091954 False False 216 80 170 184 294 193 171 99 76 246 414 444 182 98 256 127 299 119 399 266 202 280 167 72 220 383 180 292 255 366 170 161 157 155 187 107 271 140 145 323 159 337 144 161 113 323 265 215 109 213 257 210 473 241 304 109 249 190 126 80 328 111 316 131 221 142 65 326 230 227 222 334 416 169 251 97 174 389 298 307 216 217 129 201 211 183 279 9480 1375.7900000000 133 9480 94 86 1375.2200000000 1376.7400000000 1.5200000000 119 7791 0.5000000000 2 4 1375.8000000000 739.1180207902 86 100 285.5813953488 False False 222 292 103 495 132 246 181 232 321 297 637 357 630 272 310 286 388 531 201 390 99 452 273 482 213 322 352 136 205 243 413 232 335 411 176 311 231 601 205 391 105 483 458 724 106 231 126 352 322 341 470 273 242 209 332 282 464 180 195 92 217 121 183 254 146 255 392 158 236 128 135 518 150 194 183 421 177 132 210 262 195 353 89 347 211 300 9481 1391.2100000000 133 9481 83 82 1390.0900000000 1391.9800000000 1.8900000000 125 477 0.8400000000 6 25 1391.2200000000 514.4194299876 82 100 986.5731707317 False False 849 1441 614 929 434 928 990 1263 473 1043 792 411 1768 421 86 2177 1079 728 1393 2791 1055 1413 858 790 367 848 2153 554 217 1112 845 2832 661 853 1301 1525 1049 2292 475 894 643 1405 687 1405 819 248 535 960 837 782 1928 647 109 710 2676 593 63 606 674 1980 372 1481 531 679 1506 1163 790 1496 69 1307 251 1222 574 1584 2373 672 893 856 729 712 442 186 9482 1395.5600000000 133 9482 5 5 1395.0500000000 1395.6000000000 0.5500000000 127 468 0.2857142857 1 14 1395.3700000000 743.5594140982 5 100 805.0000000000 False False 1017 758 563 560 1127 9483 1401.9500000000 133 9483 88 82 1400.6800000000 1402.5100000000 1.8300000000 128 10063 1.0000000000 1 1 1401.9500000000 166.0975609756 82 100 166.0975609756 False False 128 255 62 345 112 75 153 99 61 197 286 132 148 69 103 126 224 252 212 140 119 128 89 377 223 110 58 90 85 334 78 171 306 107 115 161 474 260 264 109 385 257 189 131 124 261 222 321 287 251 103 67 219 140 312 93 79 116 240 61 79 228 83 91 214 128 130 125 66 126 135 115 167 57 146 187 164 167 104 226 80 107 9484 1406.4600000000 133 9484 82 76 1406.0700000000 1407.2200000000 1.1500000000 130 448 0.6363636363 5 11 1406.4400000000 232.3618589306 76 100 296.7105263157 False False 201 310 242 521 265 420 291 380 137 1405 218 133 242 80 415 1045 315 212 512 89 143 252 564 362 432 232 69 625 354 383 167 155 184 1032 372 527 77 553 195 120 96 268 270 493 296 383 461 201 189 66 427 361 620 71 190 62 334 256 219 261 285 318 132 89 109 131 143 59 140 196 278 148 104 56 287 320 9485 1411.8900000000 133 9485 81 80 1411.4500000000 1412.4200000000 0.9700000000 132 521 0.9130434782 6 23 1411.8800000000 543.9935037883 80 100 1014.5375000000 False False 900 1776 692 962 453 779 1081 1144 144 1338 665 651 1749 621 90 1794 840 747 1067 2430 1375 1381 750 1013 1194 1987 520 1054 928 73 2875 955 904 1410 1600 1501 1853 626 944 868 1605 1018 1194 876 335 499 1199 928 1006 2035 622 86 786 2151 1014 80 580 659 1636 67 506 1292 616 716 1520 1252 792 1104 64 1272 1215 1379 1922 943 825 1175 764 963 572 161 9486 1414.1200000000 133 9486 5 5 1413.7300000000 1414.3200000000 0.5900000000 133 10064 1.0000000000 1 1 1414.1200000000 270.2000000000 5 100 270.2000000000 False False 256 297 174 321 303 9487 1422.2000000000 133 9487 90 88 1421.5900000000 1423.4500000000 1.8600000000 136 8578 2.0000000000 1 1 1422.2000000000 717.6931818181 88 100 717.6931818181 False False 725 762 522 390 274 1063 190 828 1029 3144 463 244 319 494 435 480 530 206 553 1160 995 341 927 790 924 1704 606 746 82 384 1467 622 1367 324 924 1211 700 855 877 1486 927 858 377 1272 669 617 454 647 311 369 852 586 518 1021 734 474 407 982 411 417 358 561 1008 178 377 1032 404 803 775 1011 611 511 317 752 1433 920 231 2459 1182 108 705 452 675 544 324 480 407 493 9488 1430.4500000000 133 9488 64 50 1429.3000000000 1431.4700000000 2.1700000000 138 10059 1.0000000000 1 1 1430.4500000000 111.5600000000 50 100 111.5600000000 False False 125 142 74 77 93 93 112 220 76 126 112 176 133 114 66 93 76 96 97 91 105 61 72 127 61 91 106 111 79 124 212 101 108 64 88 80 209 131 164 78 95 69 307 157 115 158 69 63 89 92 9489 1436.6000000000 133 9489 5 5 1436.4600000000 1436.6400000000 0.1800000000 141 7036 0.8333333333 6 12 1436.6000000000 263.6748669855 5 100 1266.4000000000 False False 755 277 341 4305 654 9490 1440.2000000000 133 9490 5 5 1439.9300000000 1440.2800000000 0.3500000000 143 10061 1.0000000000 1 1 1440.2000000000 265.2000000000 5 100 265.2000000000 False False 323 189 199 261 354 9491 1442.9200000000 133 9491 7 7 1442.6700000000 1443.3500000000 0.6800000000 143 10060 1.0000000000 1 1 1442.9200000000 59.7142857142 7 33 59.7142857142 False False 72 51 50 69 56 65 55 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 9492 1445.6500000000 133 9492 5 5 1445.4100000000 1445.7400000000 0.3300000000 144 497 0.8684210526 5 38 1445.6500000000 2514.9773886497 5 100 7096.4000000000 False False 3803 1640 1602 25180 3257 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 9493 1447.8800000000 133 9493 29 27 1447.4400000000 1450.6400000000 3.2000000000 145 5412 0.2222222222 1 9 1447.7300000000 125.2170778615 27 100 181.8888888888 False False 201 60 495 141 142 201 142 51 182 281 177 247 199 57 159 97 159 172 201 97 65 517 61 54 457 157 139 9494 1455.1500000000 133 9494 93 92 1454.5100000000 1456.6500000000 2.1400000000 149 10062 1.0000000000 1 1 1455.1500000000 279.2282608695 92 100 279.2282608695 False False 318 406 395 174 295 592 153 520 642 467 106 249 226 286 180 219 237 251 334 423 276 272 246 346 237 83 205 383 285 123 195 157 384 548 233 192 268 254 206 194 588 274 410 165 258 278 173 59 263 422 188 158 359 389 221 293 218 177 78 165 311 418 136 315 159 208 84 142 235 439 191 487 238 391 307 154 119 647 771 394 163 249 468 143 172 288 300 130 185 305 242 202 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 9495 1462.6600000000 133 9495 88 88 1462.1400000000 1464.1800000000 2.0400000000 150 549 0.8225806451 3 62 1462.7000000000 111130.4295096710 88 100 26323.9545454545 False False 4423 12123 162663 52561 52162 201974 1505 12029 187201 2576 13049 34753 1182 6470 82567 1724 33537 44510 2170 4997 25821 4664 10167 15452 88210 1753 15027 21442 888 48043 1601 5736 49182 989 34235 35278 2906 5478 13688 80200 14971 37569 3207 44376 18013 11283 4009 8123 43462 30226 20463 1866 1721 18000 4606 1131 37005 27632 40709 3702 77707 2572 15188 1190 62872 6756 62993 130101 16088 9405 4627 4922 636 9156 2179 4888 1477 2421 7178 1033 14019 2117 3632 9745 3532 2206 109434 1424 9496 1466.2200000000 133 9496 60 60 1465.9000000000 1466.5400000000 0.6400000000 151 535 3.0000000000 1 1 1466.2200000000 555.3166666666 60 100 555.3166666666 False False 910 1112 84 71 459 188 665 681 57 146 834 606 184 291 171 628 625 1976 82 418 798 56 535 298 489 64 864 183 163 291 854 62 144 159 631 170 425 53 436 150 297 627 627 793 1297 293 1368 913 897 399 244 4991 913 143 1021 242 477 138 89 537 9497 1477.3400000000 133 9497 88 88 1476.7600000000 1478.3400000000 1.5800000000 156 736 0.8803418803 1 117 1477.3100000000 36119.5763959330 88 100 91629.0340909091 False False 221603 116393 111583 55561 23050 249862 4959 112644 171902 37906 70542 26594 17172 280642 23128 101923 99423 27606 57405 281535 114093 204775 76708 72254 37333 24119 78109 110136 5806 93176 23524 119972 62707 54978 151614 71551 178867 108425 82911 48081 108087 29550 122332 52776 84192 40275 205241 88078 14548 29070 132408 63974 52688 104934 63954 61709 35872 108196 41625 72539 77406 90803 106275 5432 22733 302607 35199 164021 92157 149208 143769 164771 41366 169630 25414 213762 6098 38028 258717 3420 120119 47885 173280 64286 98123 32955 25081 68190 9498 1482.7700000000 133 9498 7 7 1482.4400000000 1482.9200000000 0.4800000000 158 795 0.7058823529 1 34 1482.7800000000 710.6735562871 7 100 2508.2857142857 False False 4056 73 3216 2318 62 3143 4690 9499 1486.2300000000 133 9499 9 9 1485.2500000000 1486.8500000000 1.6000000000 159 10057 1.0000000000 1 1 1486.2300000000 67.7777777777 9 33 67.7777777777 False False 63 53 81 85 77 58 61 79 53 9500 1490.7200000000 133 9500 80 77 1490.1800000000 1491.1700000000 0.9900000000 160 6825 4.0000000000 1 1 1490.7200000000 238.1168831168 77 100 238.1168831168 False False 130 351 230 307 220 299 315 280 294 151 299 108 70 129 156 212 215 233 180 235 293 216 628 134 160 211 125 83 563 135 234 581 94 183 256 850 321 509 570 148 87 182 253 212 160 198 166 385 164 205 193 215 239 139 116 334 289 403 231 190 279 319 139 125 98 182 152 306 125 255 192 186 116 69 224 303 196 9501 1493.9100000000 133 9501 5 5 1493.7100000000 1494.1500000000 0.4400000000 161 10058 1.0000000000 1 1 1493.9100000000 77.2000000000 5 33 77.2000000000 False False 59 111 69 86 61 9502 1500.1000000000 133 9502 9 8 1499.3300000000 1500.4600000000 1.1300000000 162 6496 0.5000000000 3 4 1500.0300000000 106.0708841402 8 60 68.2500000000 False False 69 68 72 59 62 84 70 62 9503 1502.3700000000 133 9503 17 17 1502.0100000000 1502.7300000000 0.7200000000 162 6495 0.8421052631 15 19 1502.4600000000 309.5757465518 17 100 470.4117647058 False False 540 528 340 631 573 210 339 339 260 488 335 590 97 1171 257 714 585 9504 1509.3400000000 133 9504 70 66 1508.1000000000 1509.8000000000 1.7000000000 165 627 0.5384615384 3 26 1509.3400000000 1761.4444155657 66 100 470.5151515151 False False 117 182 78 145 475 851 1233 69 460 62 1110 75 149 343 2505 338 856 144 376 89 456 66 188 1451 155 248 172 1446 1556 92 1922 757 1205 73 89 128 1627 360 1816 210 193 95 78 69 137 78 120 84 193 177 114 74 116 153 109 574 86 90 62 1341 127 1708 93 1282 91 136 9505 1514.9500000000 133 9505 46 37 1513.7300000000 1517.3200000000 3.5900000000 166 660 0.7551020408 32 49 1513.8300000000 194.0104491420 37 100 617.7567567567 False False 68 110 7651 87 88 61 87 58 6831 69 145 1938 76 205 102 63 126 58 64 74 94 79 126 134 95 139 80 66 1235 57 2295 89 66 103 81 73 84 9506 1523.4100000000 133 9506 99 88 1522.0100000000 1525.0100000000 3.0000000000 170 698 11.0000000000 1 1 1523.4100000000 2179.0454545454 88 100 2179.0454545454 False False 1004 862 1503 546 1006 1406 979 736 911 41945 1764 645 535 1388 462 1202 587 593 1060 1066 746 1848 669 1873 1224 17169 2250 926 610 615 13871 801 1579 740 984 1066 822 1631 792 1617 750 958 528 1323 1539 1031 975 1502 299 369 1667 1280 1101 644 706 454 451 673 745 348 1010 343 903 364 440 2260 1456 612 840 632 972 644 336 927 11919 733 391 29438 932 253 792 774 715 1250 392 910 1192 950 9507 1528.2900000000 133 9507 85 85 1527.9300000000 1528.6900000000 0.7600000000 171 859 0.4705882352 2 17 1528.3600000000 1215.9028416834 85 100 2623.1058823529 False False 3390 3946 1672 2498 995 3805 864 3377 4383 2819 2398 1539 2755 1432 1918 3014 1861 2755 4767 4460 1590 2548 2602 4462 4278 2788 361 1255 68 2269 4394 1214 3442 3692 2401 2474 2936 6907 4386 2603 1435 4314 5171 2763 2126 2251 975 2090 5170 2211 2586 3791 1732 1564 2166 4711 2598 1329 1763 1518 4427 553 1619 5493 1212 3684 3717 2910 2312 2621 837 3902 3822 509 90 5063 453 3079 1708 2177 2241 1284 2460 1637 1572 9508 1533.1500000000 133 9508 21 21 1532.5300000000 1533.7300000000 1.2000000000 172 7978 0.6666666666 3 3 1533.1500000000 137.4399856811 21 100 115.7142857142 False False 165 83 79 79 70 147 60 130 252 120 123 198 101 60 72 100 103 76 100 100 212 9509 1535.7600000000 133 9509 12 11 1534.5100000000 1536.5100000000 2.0000000000 172 9723 0.8333333333 5 6 1534.8600000000 148.5023760475 11 100 501.5454545454 False False 112 486 96 3072 196 60 88 72 64 1067 204 9510 1539.0000000000 133 9510 75 71 1537.4800000000 1539.6500000000 2.1700000000 174 10075 1.0000000000 1 1 1539.0000000000 136.6901408450 71 100 136.6901408450 False False 134 55 138 77 81 294 225 123 120 125 109 98 77 119 93 221 82 118 211 163 216 108 173 166 175 97 151 86 198 95 98 186 68 198 180 169 129 139 109 87 161 181 105 145 83 112 91 77 151 130 101 373 79 178 91 103 83 83 79 114 155 280 142 231 115 156 71 94 158 86 206 9511 1545.1800000000 133 9511 88 88 1544.9100000000 1545.5000000000 0.5900000000 179 892 1.0000000000 9 32 1545.1800000000 769.6302759552 88 100 2016.1363636363 False False 2831 2922 1230 1908 735 2016 519 2021 2987 8220 780 1432 892 1080 1075 2185 2102 1541 1734 3245 2850 822 1706 1622 1790 6616 1255 2483 265 1311 4389 2736 2357 1531 1991 1632 1679 1601 1601 2661 2327 1503 804 2424 1045 620 1269 1870 412 1337 1309 1505 1597 1863 829 1519 1217 2384 1758 1149 1806 1252 2438 322 898 5151 620 3001 3303 2237 2918 1831 745 5471 5654 3491 592 8666 3852 415 1140 958 1865 805 755 1469 963 1708 9512 1549.8200000000 133 9512 5 5 1549.7000000000 1549.9400000000 0.2400000000 181 7340 0.7272727272 9 11 1549.6900000000 128.5650673550 5 100 350.0000000000 False False 535 311 333 168 403 9513 1554.2000000000 133 9513 89 87 1553.8500000000 1554.6000000000 0.7500000000 184 820 0.9285714285 5 14 1554.1800000000 508.2695648958 87 100 1228.6091954023 False False 990 1076 559 2228 858 552 297 1152 971 356 1829 2557 925 1346 442 380 1372 2821 1898 1462 1451 868 1846 915 1303 699 1564 1447 732 1037 161 570 2379 1593 1091 1437 870 644 2151 1458 1279 1275 3382 994 846 1426 1681 756 1367 3033 1544 1782 1005 1388 611 1414 802 1952 514 1296 1122 1864 482 864 1162 906 1079 1799 1049 1305 2064 430 1385 524 946 672 276 1486 560 414 2017 1152 2443 867 2171 505 711 9514 1562.9200000000 133 9514 67 65 1562.6000000000 1563.4300000000 0.8300000000 187 6702 2.0000000000 1 1 1562.9200000000 447.3538461538 65 100 447.3538461538 False False 1058 181 509 532 1586 464 577 148 234 473 889 135 539 452 238 326 279 245 286 782 61 352 270 247 705 719 188 257 452 204 258 678 127 156 320 404 702 344 683 1733 247 192 92 568 169 439 570 439 2127 753 234 510 120 194 276 198 180 56 368 355 540 68 334 1188 68 9515 1568.0300000000 133 9515 63 63 1567.6800000000 1568.2900000000 0.6100000000 189 840 1.5000000000 1 4 1568.0400000000 914.3399497942 63 100 804.5396825396 False False 1689 292 71 136 1642 245 356 1185 66 382 1501 2636 150 67 734 2357 135 977 110 1268 120 795 94 152 2136 140 1328 69 68 639 1655 739 684 81 1695 593 517 102 63 2059 122 1683 132 89 71 886 3100 277 531 120 874 1429 358 2220 968 284 929 628 1415 778 557 861 2646 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 9516 1571.5400000000 133 9516 88 88 1570.5500000000 1571.8100000000 1.2600000000 191 1052 0.9019607843 4 51 1571.5100000000 3361.2710392424 88 100 8794.2045454545 False False 4625 6237 13225 6611 13696 17314 1673 15017 26295 18775 9495 7654 14780 3764 12153 427 2538 6645 29830 11408 6062 3657 14947 14302 10193 9636 14188 4140 673 8195 10552 3663 10952 1110 3829 11235 4564 5574 3905 15183 5198 9882 2353 8479 14560 9857 2450 10725 15747 5697 14732 25547 20059 4979 5700 609 5473 5857 7911 946 7328 1914 4245 1643 14620 14447 9481 15722 4224 3895 4108 2513 268 6395 7714 11117 1180 16964 7072 747 4830 20663 6884 6642 2055 24156 17018 562 9517 1579.2900000000 133 9517 5 5 1578.4900000000 1579.4700000000 0.9800000000 194 7750 1.0000000000 2 2 1579.3400000000 100.0000000000 5 67 75.0000000000 False False 107 74 65 59 70 9518 1580.6200000000 133 9518 6 5 1580.4700000000 1581.3900000000 0.9200000000 195 9002 0.5000000000 3 4 1580.6000000000 128.3905977596 5 100 182.2000000000 False False 81 261 167 234 168 9519 1583.6300000000 133 9519 39 39 1583.3700000000 1584.2800000000 0.9100000000 197 1024 0.9130434782 7 23 1583.6100000000 657.0196875197 39 100 974.0000000000 False False 1292 235 262 235 1330 1476 556 144 926 1961 456 578 1695 1684 865 928 274 2238 1056 1700 2809 1399 106 98 1223 1576 1288 2153 227 1269 1521 124 188 242 305 890 990 1257 430 a6d1946c-187d-4b00-aca7-7d9430cf6331 NA160001 (classified unknown) A160001 101 C16H38O6Si4 True False False 1 9520 1588.2100000000 133 9520 64 58 1587.3200000000 1589.5100000000 2.1900000000 200 8093 0.2857142857 7 7 1588.1400000000 101.4449144165 58 100 133.6034482758 False False 92 55 163 62 81 181 97 184 197 85 174 105 145 112 97 65 256 204 72 161 185 220 90 127 65 84 90 231 233 72 175 97 87 223 223 188 82 98 99 122 243 64 142 103 88 68 143 162 146 188 52 191 140 134 53 275 116 62 9521 1595.3500000000 133 9521 90 70 1593.8000000000 1598.4600000000 4.6600000000 204 10072 1.0000000000 1 2 1594.7900000000 125.9111063516 70 100 146.0857142857 False False 118 124 92 95 645 109 163 117 161 115 213 110 93 178 86 156 262 163 93 62 264 92 118 244 172 53 149 222 138 125 60 154 147 161 197 184 200 124 144 109 207 118 281 57 108 63 73 162 102 114 76 73 179 138 130 83 156 152 255 121 71 112 262 110 139 93 196 199 83 101 9522 1601.7400000000 133 9522 96 80 1600.1000000000 1603.6700000000 3.5700000000 206 933 0.2500000000 1 24 1601.6000000000 3138.3226480294 80 100 794.3500000000 False False 344 196 72 321 85 222 171 510 62 2057 2148 507 2076 715 141 57 106 191 2685 339 238 258 313 1026 2216 1758 3225 67 843 185 929 258 1182 196 544 229 4157 210 628 205 1327 3763 2077 334 220 88 369 3513 1751 3672 254 375 150 315 299 166 79 217 257 100 980 104 229 212 119 248 136 1559 385 2289 592 200 238 1111 217 1630 105 1915 172 109 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 9523 1608.4600000000 133 9523 5 5 1608.2000000000 1608.6700000000 0.4700000000 208 915 0.7000000000 10 20 1608.3000000000 260.6611232459 5 100 588.8000000000 False False 801 1218 462 190 273 9524 1613.4500000000 133 9524 97 87 1612.1300000000 1616.1900000000 4.0600000000 210 977 1.6666666666 1 3 1613.4500000000 294.3813482011 87 100 2444.9310344827 False False 6133 882 246 1194 985 315 1298 640 125 355 4718 136 7301 1813 1789 1071 108 226 11405 8693 313 1282 2218 528 6068 263 5242 1038 686 106 199 245 3460 1016 2254 5780 4128 1645 720 4901 213 5723 775 5994 5329 6137 1256 504 599 653 6693 9420 9815 1273 1353 1041 787 318 1976 897 72 254 1258 486 10468 1104 217 488 476 193 891 733 352 82 7916 691 177 319 844 903 8019 4769 6138 731 10823 836 1188 9525 1619.4100000000 133 9525 69 61 1618.8100000000 1620.3800000000 1.5700000000 215 10074 1.0000000000 1 1 1619.4100000000 172.6721311475 61 100 172.6721311475 False False 124 113 208 104 127 74 184 265 289 169 107 216 309 186 106 96 132 105 316 293 111 71 70 232 156 214 139 84 82 409 125 223 105 298 259 206 102 110 182 391 220 335 109 88 248 76 269 119 207 114 95 108 115 122 137 72 127 244 113 183 340 9526 1622.4700000000 133 9526 5 5 1622.2500000000 1622.7600000000 0.5100000000 217 10073 1.0000000000 1 1 1622.4700000000 82.4000000000 5 40 82.4000000000 False False 81 74 95 67 95 9527 1628.9400000000 133 9527 74 72 1626.3200000000 1630.5700000000 4.2500000000 220 1259 0.8400000000 5 125 1629.1000000000 9216.3745200495 72 100 22228.5138888889 False False 46392 79 921 155 333 10117 8777 670 286 64779 70696 37591 57 8912 90640 81714 60 28810 1966 7240 76 87696 4529 805 142 2141 91 7532 54 36497 3088 87 76 17138 72 104325 52392 23324 3720 215 102974 69733 68026 1651 8713 84 64 7860 57 872 81 7265 102850 165 847 124 6185 1592 25342 4999 6098 79644 4587 176 2585 4760 66994 42006 38677 18510 109647 13090 9528 1633.5500000000 133 9528 93 71 1631.8600000000 1636.1700000000 4.3100000000 222 10070 1.0000000000 1 1 1633.5500000000 168.4084507042 71 100 168.4084507042 False False 86 78 166 195 103 108 218 246 284 224 67 113 174 228 141 170 149 100 119 583 159 286 92 196 82 351 84 155 99 96 274 274 177 70 248 434 280 73 129 89 134 152 130 97 74 128 108 134 103 73 127 289 155 324 91 127 227 201 137 238 105 153 449 153 156 166 68 54 182 118 104 9529 1641.7700000000 133 9529 87 74 1638.9900000000 1642.4500000000 3.4600000000 227 10069 1.0000000000 1 1 1641.7700000000 196.1081081081 74 100 196.1081081081 False False 273 313 128 114 285 287 182 286 262 83 110 142 365 72 206 456 107 75 142 83 169 146 138 83 169 130 77 84 379 347 87 293 176 85 169 443 155 160 197 151 67 172 199 120 198 63 367 116 365 105 63 215 202 112 658 298 215 180 127 105 174 231 125 399 278 169 275 180 74 136 205 241 113 356 9530 1645.4600000000 133 9530 81 80 1644.9200000000 1645.8900000000 0.9700000000 228 1352 6.5000000000 1 2 1645.4500000000 324.7854668896 80 100 1134.5500000000 False False 793 830 110 4083 217 91 502 69 189 1706 1686 4736 694 440 724 2077 2285 524 671 746 650 419 2817 127 1336 764 88 145 66 358 1351 1257 2500 553 547 672 1631 370 1931 558 3914 1336 1586 471 360 438 6125 1711 1758 1416 1216 629 6240 492 7087 109 353 489 74 394 540 471 241 1067 559 315 691 265 708 164 299 61 543 2140 723 1016 570 2106 693 81 55a8b4d8-6588-403a-93ad-7bf5be11c23e Lyxose Sugar (Pentose, aldose) M000576 101 D- C5H10O5 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 1114-34-7 C00476 ff2df785-8005-40c0-afc7-138b9b2d208b Lyxose (1MEOX) (4TMS) MP A165006 101 C18H45NO5Si4 True False False 1 9531 1649.5900000000 133 9531 93 76 1649.0500000000 1650.6600000000 1.6100000000 230 10068 0.5000000000 1 4 1649.4500000000 335.5580903924 76 100 160.1842105263 False False 206 124 79 88 221 128 187 202 671 79 120 67 115 82 210 267 96 125 187 172 152 380 227 54 88 329 107 137 131 110 171 142 101 90 211 114 99 60 145 111 104 95 163 56 286 199 181 88 100 103 109 136 63 76 112 61 79 369 148 95 179 118 87 73 167 461 216 95 703 222 68 86 153 148 243 147 9532 1654.6700000000 133 9532 79 77 1653.4500000000 1655.5100000000 2.0600000000 232 10071 1.0000000000 1 1 1654.6700000000 146.7402597402 77 100 146.7402597402 False False 91 67 198 105 84 112 199 85 66 231 259 182 89 63 59 88 210 319 189 143 86 247 193 273 261 93 74 89 193 62 111 172 99 102 358 87 219 188 340 220 75 158 88 189 231 265 253 77 111 83 153 143 192 80 64 94 94 218 114 71 64 85 110 93 123 175 151 138 97 79 231 106 223 59 297 113 96 9533 1658.4000000000 133 9533 9 9 1657.7300000000 1658.8800000000 1.1500000000 234 7765 0.6666666666 3 3 1658.3600000000 101.4207832078 9 67 77.6666666666 False False 77 65 58 62 101 58 62 89 127 9534 1663.8800000000 133 9534 10 10 1663.5900000000 1664.9100000000 1.3200000000 236 1145 0.7777777777 3 63 1663.6800000000 12428.4139663385 10 100 10413.9000000000 False False 150 26903 17103 55 12883 73 93 19398 102 27379 9535 1666.8400000000 133 9535 80 78 1666.0700000000 1669.4200000000 3.3500000000 236 1211 11.5000000000 1 2 1667.0100000000 2818.5498882436 78 100 7650.1666666666 False False 2651 1613 157 571 517 454 762 2542 254 32084 42071 2945 2269 72 18366 612 748 3479 4658 5693 31720 274 40685 1022 356 220 947 9338 2530 20676 984 4362 2298 24242 220 20879 1424 18108 48790 45289 2332 1937 936 382 42600 14032 41265 2268 4460 529 394 792 1160 110 918 2781 293 3023 1152 1935 1153 377 726 562 308 3842 63 319 1620 1713 1705 12294 1111 29600 1535 18087 1370 147 9536 1672.4200000000 133 9536 92 78 1671.6000000000 1673.6500000000 2.0500000000 237 10085 1.0000000000 1 1 1672.4200000000 130.8846153846 78 100 130.8846153846 False False 151 133 149 61 89 189 226 182 202 76 58 93 66 134 70 105 96 83 146 225 129 126 143 147 132 260 106 187 74 121 154 127 113 124 101 92 264 102 145 108 119 60 111 157 97 61 238 125 96 116 74 126 76 106 99 90 85 289 109 232 54 181 128 180 144 112 168 177 153 147 187 143 136 114 57 151 137 85 9537 1675.8000000000 133 9537 18 18 1675.5400000000 1676.2800000000 0.7400000000 239 10086 1.0000000000 1 1 1675.8000000000 111.0555555555 18 100 111.0555555555 False False 67 73 98 122 121 85 74 102 174 103 150 117 96 77 75 274 66 125 9538 1679.9700000000 133 9538 48 45 1678.7000000000 1680.3700000000 1.6700000000 241 10087 1.0000000000 1 1 1679.9700000000 124.3333333333 45 100 124.3333333333 False False 64 59 104 344 136 66 87 109 86 376 94 135 260 67 104 129 140 118 113 97 67 80 92 113 120 70 95 62 140 55 79 69 147 174 78 70 257 182 425 105 70 91 92 58 116 9539 1683.1600000000 133 9539 84 81 1681.9900000000 1683.6400000000 1.6500000000 242 6125 1.5000000000 1 2 1683.1400000000 184.1710262030 81 100 353.6543209876 False False 271 387 253 314 207 319 175 523 459 457 433 443 254 170 76 216 396 565 631 483 286 362 543 637 67 883 429 90 263 607 140 420 603 222 227 314 940 228 542 113 400 817 614 168 459 142 295 845 565 368 328 317 100 294 523 495 117 87 86 217 146 143 717 320 357 234 155 121 333 603 102 433 70 410 486 399 282 112 673 229 136 9540 1686.2400000000 133 9540 17 16 1686.0500000000 1686.6700000000 0.6200000000 243 10082 1.0000000000 1 1 1686.2400000000 184.6875000000 16 100 184.6875000000 False False 65 131 543 103 306 262 76 72 50 79 52 441 151 446 80 98 9541 1692.2200000000 133 9541 73 67 1691.5000000000 1693.1200000000 1.6200000000 244 10083 1.0000000000 1 1 1692.2200000000 358.2388059701 67 100 358.2388059701 False False 160 124 328 389 90 182 398 174 204 444 896 292 96 84 452 1282 207 212 71 336 442 678 1110 164 106 85 566 227 93 497 85 181 955 688 455 365 336 193 410 243 1007 1211 333 87 215 85 294 200 776 86 104 582 209 127 130 66 223 221 207 80 112 131 1037 148 1602 331 98 9542 1697.8400000000 133 9542 7 6 1697.0300000000 1698.2600000000 1.2300000000 247 10084 1.0000000000 1 1 1697.8400000000 101.1666666666 6 20 101.1666666666 False False 114 95 90 79 168 61 9543 1700.6100000000 133 9543 99 92 1699.0600000000 1701.9600000000 2.9000000000 248 1564 3.0000000000 1 1 1700.6100000000 594.3586956521 92 100 594.3586956521 False False 135 245 234 499 353 73 956 164 171 4915 553 431 403 124 340 362 122 555 457 195 426 243 504 416 312 109 4441 319 408 875 174 3151 281 617 370 205 269 327 137 285 506 143 355 77 626 651 650 277 412 299 146 508 290 456 114 203 388 411 163 360 360 249 325 431 184 200 162 1430 178 100 116 379 487 261 234 549 440 338 3621 322 1458 5807 331 1133 117 565 298 719 150 290 210 1046 9544 1706.6800000000 133 9544 74 74 1706.2100000000 1707.0500000000 0.8400000000 250 10081 1.0000000000 1 1 1706.6800000000 555.3108108108 74 100 555.3108108108 False False 340 260 238 613 206 475 540 93 54 449 1409 111 1088 513 136 563 2321 284 191 468 698 1192 1395 99 152 74 773 287 227 576 226 540 361 1081 458 731 1805 296 287 74 194 988 192 1010 2126 1887 301 701 126 282 110 830 204 89 599 222 1335 224 342 189 355 82 161 75 589 65 286 165 1521 131 109 2698 860 361 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 9545 1709.8800000000 133 9545 94 94 1709.6300000000 1710.4300000000 0.8000000000 251 1469 0.9791666666 6 48 1709.8600000000 2247.0572788272 94 100 5668.2021276595 False True 4721 6803 5997 5924 4776 8092 8978 8726 10175 1904 7694 9804 7333 5058 4338 2320 3738 7368 10408 10738 7251 3748 8153 7557 8288 1161 1403 10117 5616 5839 2963 992 5104 7134 4454 5482 7263 4393 4390 5363 11627 4705 6420 2141 5332 11590 7272 528 3051 7016 4929 688 7084 10560 7697 6198 6289 5155 3670 409 6124 7258 7217 3391 3856 2306 4351 538 6893 6562 12244 2630 442 7295 5644 4456 4429 3237 1882 6502 1338 9500 7573 2013 8262 5142 5888 7396 5782 5516 2346 10938 5703 4230 9546 1713.9300000000 133 9546 15 15 1713.4500000000 1714.6100000000 1.1600000000 252 1495 0.8181818181 8 33 1713.5800000000 2022.0538974340 15 100 871.9333333333 False False 71 65 2981 62 2208 1575 63 70 59 131 104 2170 3347 105 68 9547 1718.1500000000 133 9547 73 72 1717.7500000000 1718.6500000000 0.9000000000 254 7225 0.7500000000 1 4 1718.0900000000 715.4901900538 72 100 500.4444444444 False False 92 162 542 566 120 351 463 165 336 890 1191 661 102 154 986 2092 271 316 779 847 915 1258 186 202 63 59 661 428 142 607 98 249 164 1305 78 857 602 638 659 195 753 435 1232 1552 645 141 432 92 564 253 1150 79 116 234 992 203 205 167 184 57 54 174 391 110 212 240 1467 125 211 2445 480 185 9548 1722.7800000000 133 9548 88 88 1722.3100000000 1723.1400000000 0.8300000000 256 1422 9.6666666666 1 3 1722.7500000000 234.9785950578 88 100 1473.1250000000 False False 647 500 121 314 410 350 1164 730 324 26796 143 456 1409 265 808 953 472 310 1676 441 419 72 556 566 1746 12034 1032 279 628 265 9639 171 1251 443 646 899 381 659 497 1743 642 942 153 2995 529 230 190 406 638 451 1136 1867 2655 536 558 608 345 280 703 558 224 206 804 657 1018 444 433 336 614 360 176 169 456 274 7415 225 912 19239 318 715 263 1139 249 281 58 2111 1029 873 9549 1726.7900000000 133 9549 81 79 1726.3600000000 1727.9400000000 1.5800000000 257 6402 2.0000000000 1 1 1726.7900000000 319.4177215189 79 100 319.4177215189 False False 71 144 176 570 86 135 125 385 221 1011 615 715 421 153 103 102 94 593 545 256 310 148 466 516 422 754 691 207 78 547 207 361 83 160 379 89 155 739 466 71 180 842 617 117 353 80 416 708 521 235 134 226 425 295 578 60 190 135 279 62 94 145 90 164 111 181 742 307 90 1134 300 117 199 491 145 297 113 540 151 9550 1733.4600000000 133 9550 5 5 1733.1900000000 1733.6400000000 0.4500000000 259 1805 0.7317073170 25 41 1733.3600000000 215.3086870141 5 100 513.0000000000 False False 653 375 491 373 673 9551 1734.9400000000 133 9551 14 14 1734.6600000000 1735.2700000000 0.6100000000 259 10080 1.0000000000 1 1 1734.9400000000 89.2857142857 14 50 89.2857142857 False False 58 54 54 159 79 69 96 54 70 92 116 66 123 160 9552 1738.6400000000 133 9552 99 88 1737.9700000000 1739.9600000000 1.9900000000 260 10078 1.0000000000 1 1 1738.6400000000 549.9431818181 88 100 549.9431818181 False False 369 361 281 515 493 347 438 857 525 855 877 1010 1034 339 373 190 283 900 1400 728 615 329 1071 780 810 468 992 410 285 160 468 335 691 429 336 605 333 352 309 1263 295 742 203 596 1117 899 323 556 399 650 986 1338 862 291 470 225 609 566 992 149 165 173 275 373 649 744 84 374 347 434 347 262 132 417 535 646 389 703 646 285 299 1201 448 285 173 1857 406 262 9553 1747.8200000000 133 9553 90 90 1747.4500000000 1749.4200000000 1.9700000000 265 1784 6.0000000000 1 1 1747.8200000000 1850.8333333333 90 100 1850.8333333333 False False 1774 1613 503 923 1586 1380 2615 2352 1378 4068 675 1581 3192 911 2675 2169 1257 1445 3890 1808 1327 563 1646 2096 3744 2884 3448 908 1457 650 1858 661 2859 1393 1750 2176 1161 1740 1554 4067 1828 2432 515 5414 1916 1074 804 1411 1993 59 1494 3726 4635 5444 1626 2037 1626 970 1168 2003 1369 738 455 2421 1576 2941 1800 1207 57 1313 1851 1034 718 691 1162 973 2348 1111 2198 4047 1203 1476 993 3022 1032 860 263 4853 2873 2078 9554 1755.0900000000 133 9554 140 93 1754.3100000000 1759.3800000000 5.0700000000 269 1688 0.5000000000 1 6 1754.9500000000 3357.6749311502 93 100 1124.0215053763 False False 2212 1185 868 531 860 1753 3029 869 1358 604 597 863 1151 1208 2659 830 729 1479 1627 664 810 972 579 980 121 184 951 604 1894 1062 90 726 1047 724 1254 723 1502 1262 945 1067 1947 751 719 2396 755 429 265 1144 1083 1048 514 552 947 1135 2779 1273 752 1627 122 555 583 818 1629 1274 881 2184 169 2802 1213 1414 1465 287 1210 1446 1406 811 1022 1352 1159 272 1099 3545 98 1301 2213 553 1079 990 1010 605 1631 1180 2467 9555 1762.1200000000 133 9555 11 10 1761.5300000000 1762.9100000000 1.3800000000 271 10079 1.0000000000 1 1 1762.1200000000 67.1000000000 10 33 67.1000000000 False False 64 80 59 54 53 60 72 58 105 66 9556 1765.8100000000 133 9556 90 78 1765.1100000000 1767.4700000000 2.3600000000 272 10077 1.0000000000 1 1 1765.8100000000 251.0256410256 78 100 251.0256410256 False False 323 313 85 102 191 204 213 245 115 458 177 238 465 248 131 316 227 199 160 143 446 153 226 145 123 64 355 239 336 111 321 250 273 117 369 216 574 1153 581 190 200 125 96 124 164 386 367 303 370 83 148 306 145 115 517 240 194 296 206 282 394 203 116 182 283 234 190 106 300 213 178 170 107 184 364 113 194 587 9557 1770.1300000000 133 9557 81 65 1769.4100000000 1772.4000000000 2.9900000000 273 8001 0.2222222222 1 9 1770.0700000000 1759.5751633824 65 100 404.1692307692 False False 80 165 439 524 284 349 85 114 654 960 324 91 680 1505 194 206 343 409 716 1066 138 148 557 375 70 473 71 125 1063 68 702 428 105 70 84 668 387 798 1545 294 98 133 112 426 142 1143 74 64 60 169 900 170 125 109 66 125 255 92 158 133 1458 90 2205 450 157 9558 1776.9200000000 133 9558 87 87 1776.3300000000 1777.5300000000 1.2000000000 276 1618 2.1666666666 4 6 1776.7200000000 3098.4303668453 87 100 1098.2413793103 False False 506 529 170 204 452 359 1056 686 409 14895 91 327 1044 259 593 677 340 304 1025 544 385 110 484 503 1143 8004 866 287 554 224 7055 177 889 511 417 653 313 547 496 1241 404 753 147 1590 297 186 105 384 666 348 920 1205 1359 460 402 459 352 310 615 359 196 118 586 658 976 533 363 417 626 261 179 118 398 257 9423 305 919 12993 350 745 227 887 304 99 1445 890 624 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 9559 1785.1300000000 133 9559 65 54 1783.9100000000 1785.9200000000 2.0100000000 278 1664 0.2777777777 7 36 1785.2200000000 1351.4681557473 54 100 217.3148148148 False False 79 339 86 64 894 136 74 63 105 78 84 1631 87 91 430 221 62 62 115 62 60 137 202 86 161 1446 745 95 189 64 671 145 111 111 181 83 85 82 89 97 107 139 78 81 90 150 166 127 69 86 74 693 118 154 9560 1790.6300000000 133 9560 120 88 1789.7100000000 1793.4900000000 3.7800000000 280 2178 2.0000000000 5 23 1791.2200000000 17966.5259496784 88 100 3777.4431818181 False False 433 404 620 700 551 1138 244 399 1001 76370 2560 408 229 428 627 502 178 242 1912 457 425 339 835 320 362 46917 836 406 207 476 44438 237 570 226 370 368 305 683 585 852 455 415 194 610 3375 2084 259 449 599 607 905 302 603 561 354 549 148 361 341 362 677 186 487 227 682 385 438 1143 415 509 233 226 360 397 42842 317 306 73705 486 201 305 376 242 2598 298 502 729 450 9561 1800.1100000000 133 9561 7 7 1799.7000000000 1800.3300000000 0.6300000000 283 2169 6.0000000000 1 1 1800.1100000000 1286.1428571428 7 67 1286.1428571428 False False 1870 766 216 3463 1437 177 1074 9562 1804.6300000000 133 9562 88 88 1803.1200000000 1806.0800000000 2.9600000000 284 2051 0.8278688524 3 122 1804.6200000000 20135.7444473574 88 100 64225.2159090909 False False 118559 120273 50167 139448 24657 98286 12953 41031 78572 18753 22566 99289 12480 66836 18847 76281 146498 114248 19520 149512 127427 64394 57685 24971 43299 14551 18043 103225 17720 52931 13737 102386 56032 60351 144466 57363 90213 36332 104372 45934 129642 25399 39846 53278 34646 16838 61506 42191 21647 105032 38648 14811 19181 133691 35789 63937 124149 131547 108930 59077 29369 49253 119572 11354 23548 165081 20528 95016 121575 90583 72932 54037 37252 107136 10263 127424 21253 24786 142590 7139 120324 16676 100473 19315 39847 12717 18233 69550 9563 1807.8700000000 133 9563 5 5 1807.5800000000 1808.0500000000 0.4700000000 286 7238 0.6666666666 2 3 1808.0500000000 142.5221296520 5 100 163.8000000000 False False 94 231 124 294 76 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 9564 1813.6400000000 133 9564 88 88 1812.2000000000 1814.3000000000 2.1000000000 287 1851 0.5865384615 1 104 1813.6900000000 31677.4506995995 88 100 228874.4204545450 False False 175933 122180 119772 383229 424104 223757 417397 244549 251278 925 279491 391751 288091 193120 402807 19581 306742 373816 257232 314282 372431 150174 280505 247512 253798 1061 254374 281790 380530 86803 613 159574 284456 12410 393184 365234 107124 284909 122820 252909 151674 287153 85729 282656 255760 255091 174549 290801 409645 426307 248121 250502 250143 158269 376191 13062 431675 370500 341603 15980 55371 70773 155438 438364 373502 302182 403834 146321 123876 188636 120225 136470 7494 151022 610 185011 439276 850 198495 387203 313435 271256 185237 284883 99071 242331 288849 13275 9565 1815.6000000000 133 9565 11 11 1815.2700000000 1816.1700000000 0.9000000000 287 1906 2.5000000000 1 6 1814.7000000000 8056.9769893190 11 83 351992.7272727270 False False 306859 401071 328222 366613 295058 378569 394955 318408 402663 313975 365527 9566 1825.7400000000 133 9566 338 87 1817.2200000000 1836.9200000000 19.7000000000 291 10076 1.0000000000 1 1 1825.7400000000 23114.1609195402 87 100 23114.1609195402 False False 587 266 166 87 414 205 142570 143 9042 98 125 187 192 543 608 309 118 203272 152 206 91 125 137588 426 80 3718 185903 95 165 3148 60 244 102 403 200 186 481 275 181848 429 226 116 1392 175046 164291 202 158 144 117 186452 206764 211229 400 452 206 70 131 205 286 105 102 646 59 91 187 209 176 143 320 168 117 125 166 76 1134 95 110 6197 90 59 105 162 67 135 176682 341 321 9567 1840.1300000000 133 9567 89 88 1839.3900000000 1841.0800000000 1.6900000000 296 2590 0.6976744186 8 43 1840.8200000000 3791.8912554519 88 100 1848.7954545454 False False 747 1011 1382 1697 1006 1388 2465 2200 1608 16184 787 2399 2097 1150 586 731 1372 1603 2006 1697 1662 719 1503 1364 2418 5934 2572 1529 1366 747 5176 666 2228 936 2317 3731 699 947 1099 5963 757 2757 420 1348 1612 717 326 2059 1207 971 3580 2518 1511 1350 764 1062 1622 1986 4174 864 341 454 870 1535 1628 2173 525 1189 587 1203 460 261 472 681 2394 1273 1373 10660 1585 812 2054 3030 959 410 351 4122 1219 776 9568 1845.9600000000 133 9568 64 53 1843.5400000000 1846.6700000000 3.1300000000 299 10099 1.0000000000 1 1 1845.9600000000 112.7735849056 53 100 112.7735849056 False False 191 80 103 125 117 86 227 103 64 192 91 117 86 107 93 152 136 263 77 66 77 110 63 183 64 153 105 54 75 157 123 267 148 96 74 87 104 199 70 152 83 100 72 52 87 55 101 95 80 97 58 113 147 9569 1850.9400000000 133 9569 88 88 1850.6000000000 1851.8600000000 1.2600000000 301 2495 0.4640000000 3 125 1851.0500000000 129458.0011720960 88 100 21349.3522727273 False False 29085 6038 2881 2392 3677 10051 2606 11123 4033 32852 4447 1026 34211 5087 4981 3111 796 892 95806 54642 1311 4192 13254 7564 45466 25371 31077 1049 1200 5967 14906 2118 157205 2436 1486 135507 21155 7479 3579 161021 3145 106424 1933 125698 10255 4506 3528 11049 2619 829 27516 110247 59984 4585 6403 4332 1162 1605 4513 3403 2835 1528 4736 2874 4190 82914 2360 6814 3316 4899 4094 2452 1430 6839 20932 34701 2564 33983 6804 871 943 73812 25382 2492 2373 88695 4844 2250 9570 1856.5700000000 133 9570 89 89 1856.1800000000 1857.3700000000 1.1900000000 303 7242 0.6666666666 3 3 1856.5400000000 100.0000000000 89 100 697.8202247191 False False 440 676 352 969 426 451 389 1127 771 1548 1860 753 580 525 576 553 1350 1267 740 1057 419 1056 1445 757 133 1601 793 220 259 573 401 238 796 370 411 530 581 801 736 433 307 569 2131 1743 154 452 803 457 329 1254 1890 1223 1230 536 709 285 128 1060 966 1400 297 290 275 730 132 314 662 738 394 188 580 689 557 432 360 231 506 623 367 861 344 781 912 466 920 258 1399 710 501 9571 1860.3600000000 133 9571 93 92 1859.9400000000 1861.8500000000 1.9100000000 304 2394 8.1428571428 1 7 1860.5700000000 23411.1631393725 92 100 11179.4021739130 False False 16173 2598 1108 1209 1625 4773 1111 5019 1416 15999 2113 345 18570 2310 2324 1318 149 331 58051 28836 351 1914 8027 3628 26506 65 12294 16434 235 502 3138 7820 674 91594 1015 338 76146 12115 4119 1445 89236 1112 61002 804 75536 5340 2481 65 1626 5253 1025 156 157 13901 59348 38967 2108 3399 2067 389 484 1805 1562 1281 568 1918 1224 1786 46623 1152 89 2874 1179 2033 1721 1011 655 3020 10011 18769 1079 17392 2752 327 301 40863 13956 1387 1009 48905 2119 940 9572 1865.7700000000 133 9572 137 83 1863.3000000000 1867.1700000000 3.8700000000 305 2374 72.0000000000 1 1 1865.7700000000 11773.2891566265 83 100 11773.2891566265 False False 81 181 235 155 92 225 501 148 233 232423 155 137 174 290 813 192 131 147 117 203 153 126 191454 213 167 185 132 112400 106 91 156 281 398 130 149 165 278 499 236 86 95 109 94 150 122 133 77 349 128 197 235 320 206 303 536 379 175 161 617 417 126 195 315 90 380 213 91 100 281 231 152404 184 249 271135 247 180 260 355 106 130 275 166 629 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 9573 1870.8600000000 133 9573 81 76 1868.1900000000 1872.2300000000 4.0400000000 307 2280 0.6451612903 14 62 1872.0900000000 3041.3164867005 76 100 1095.7763157894 False False 378 169 136 97 306 111 236 198 16725 86 343 116 141 133 383 418 106 112 196 254 11793 342 79 87 86 8326 88 502 65 127 363 218 116 109 531 136 397 56 560 100 76 90 275 134 356 879 361 102 254 97 115 87 79 254 91 121 647 117 189 182 146 78 193 12890 351 100 18079 206 81 570 273 95 64 667 154 101 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 9574 1876.7600000000 133 9574 88 88 1874.8100000000 1877.6100000000 2.8000000000 308 3174 0.7454545454 8 55 1876.8000000000 74453.4057113716 88 100 12072.7272727273 False False 10092 3162 2449 1517 2612 5835 4818 7537 3378 41480 3255 843 17128 1879 2592 1727 448 1060 40339 25998 643 1846 4596 6246 20633 27231 16582 679 2567 2760 18745 2329 82541 3303 867 72848 9075 2972 1601 85150 1167 61341 624 51013 5579 3293 1266 8425 1887 761 13214 48701 19166 1325 3941 3228 964 737 3492 2750 1874 446 1447 5322 2964 48523 916 4258 1873 1984 2524 856 1119 6455 26747 19269 4429 44719 3638 2478 552 38636 12830 2926 1098 43009 3330 3941 9575 1881.8400000000 133 9575 89 88 1881.4700000000 1884.0400000000 2.5700000000 311 3151 37.0000000000 1 1 1881.8400000000 14445.6931818182 88 100 14445.6931818182 False False 49335 2308 2180 1797 1370 4628 1226 13403 6284 5203 11680 4089 45327 4862 2849 2095 2513 2855 98200 76697 2997 3771 16917 12049 29983 3831 15601 1789 397 2257 2227 3830 7226 579 5861 5258 38891 11146 3160 18849 2617 4609 2146 6415 18492 12525 4027 9491 2136 1237 17052 91553 97830 4048 7709 1483 3038 3303 2772 1167 2802 2731 3042 803 7128 90623 2739 3552 2998 7495 2770 3433 859 6975 3776 60255 562 4923 8804 374 3764 70232 41231 10474 2358 100403 5239 1706 9576 1887.4500000000 133 9576 62 53 1885.8000000000 1889.7500000000 3.9500000000 311 10098 1.0000000000 1 1 1887.4500000000 132.5094339622 53 100 132.5094339622 False False 109 166 209 170 183 136 73 329 125 72 124 87 90 64 355 86 138 56 61 92 147 91 277 65 57 314 445 140 112 177 95 71 99 85 160 150 57 75 117 281 116 113 109 83 109 114 88 126 65 145 71 77 67 9577 1893.6200000000 133 9577 85 85 1893.1700000000 1894.2000000000 1.0300000000 313 3322 6.0000000000 1 1 1893.6200000000 839.0588235294 85 100 839.0588235294 False False 4481 247 136 90 208 1375 266 323 223 1461 148 581 337 531 1934 199 1853 1678 129 197 450 425 1125 1844 420 82 131 851 376 143 2408 105 360 925 2272 1040 231 1576 643 1256 166 8920 411 274 465 400 208 289 2105 7477 409 611 816 65 84 110 900 315 281 763 192 261 1683 632 270 286 591 172 219 579 457 825 319 242 886 230 153 119 1225 868 300 92 1395 372 823 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 9578 1897.3200000000 133 9578 87 85 1896.6000000000 1898.1100000000 1.5100000000 314 3345 0.5263157894 4 38 1897.2500000000 9686.4753106459 85 100 1875.6823529411 False False 1393 455 366 237 313 753 625 1010 479 5968 347 77 2829 234 245 108 6775 4518 124 275 565 881 3170 3896 2666 99 391 366 2783 382 12437 658 86 10602 1321 284 200 12845 108 9505 113 6834 615 342 162 1214 213 72 2072 7748 2626 203 450 510 85 90 499 434 256 133 931 330 8193 224 650 290 244 388 126 163 996 3931 3601 709 6189 564 396 67 6108 2193 278 162 6721 376 556 9579 1900.8300000000 133 9579 16 15 1900.0000000000 1901.4700000000 1.4700000000 314 10097 1.0000000000 1 1 1900.8300000000 88.6000000000 15 50 88.6000000000 False False 132 102 176 83 81 60 80 70 63 98 89 114 53 51 77 9580 1906.2200000000 133 9580 144 93 1902.5800000000 1909.8000000000 7.2200000000 315 10096 1.0000000000 1 1 1906.2200000000 390.3978494623 93 100 390.3978494623 False False 442 191 184 88 185 937 388 295 319 1287 457 165 173 252 297 441 468 223 475 303 387 93 230 190 409 85 2159 230 212 112 268 739 94 320 130 662 373 447 420 300 678 452 298 874 553 411 65 93 235 158 69 263 325 288 2099 377 511 209 69 123 288 305 251 101 98 480 107 104 286 390 1366 139 255 163 208 75 97 135 151 1846 184 223 1188 191 100 509 406 274 1718 91 558 244 196 9581 1914.7100000000 133 9581 100 85 1913.7600000000 1917.4900000000 3.7300000000 316 2722 0.7500000000 1 4 1917.0200000000 3056.4405299385 85 100 773.4352941176 False False 224 264 291 906 426 640 322 1157 553 5325 470 2903 579 227 300 106 331 1235 816 624 685 125 1155 1186 929 2894 602 440 129 230 2279 505 872 93 458 713 214 458 266 1390 262 672 70 622 738 498 170 1086 422 2043 652 657 668 336 679 60 1327 609 2801 92 234 242 258 279 1211 657 139 459 344 337 346 115 583 3004 561 226 4966 963 205 468 555 318 298 807 381 9582 1921.0400000000 133 9582 81 81 1920.4600000000 1922.0100000000 1.5500000000 316 2758 4.0000000000 1 1 1921.0400000000 568.0864197530 81 100 568.0864197530 False False 2081 160 133 86 894 551 361 229 83 194 539 317 464 680 69 1386 712 100 126 520 264 1099 250 579 100 204 585 1472 91 225 914 1056 741 170 1465 350 907 87 5813 488 297 76 282 298 199 105 556 1476 6318 269 518 340 349 185 139 564 389 155 830 495 75 245 112 269 117 194 124 83 262 169 342 114 126 218 882 390 273 71 1061 269 234 9583 1927.9700000000 133 9583 76 75 1926.8600000000 1928.9300000000 2.0700000000 322 2798 3.0000000000 1 1 1927.9700000000 379.4666666666 75 100 379.4666666666 False False 1569 85 87 94 339 112 107 563 259 294 178 254 346 80 820 467 95 223 151 509 613 214 318 266 866 128 438 816 462 102 592 217 520 94 3619 388 184 235 121 152 150 176 868 3955 147 188 158 76 87 120 116 127 277 132 192 454 371 72 85 200 66 138 106 88 308 126 714 59 390 229 422 84 532 184 86 9584 1932.6700000000 133 9584 77 77 1932.2200000000 1933.3700000000 1.1500000000 323 10095 1.0000000000 1 1 1932.6700000000 631.8181818181 77 100 631.8181818181 False False 1065 564 596 364 2123 658 770 805 167 620 575 805 747 611 208 461 961 591 218 525 540 863 878 402 299 536 109 842 228 1474 1103 550 801 667 1660 765 812 114 1155 172 89 166 885 469 1095 1052 1281 671 1299 399 121 451 497 496 211 99 1158 367 380 1028 607 666 421 576 228 229 487 344 478 150 885 1092 567 75 1294 580 353 9585 1935.6200000000 133 9585 6 6 1934.8900000000 1935.9100000000 1.0200000000 326 8225 0.6666666666 3 3 1935.6000000000 103.9266114248 6 100 248.5000000000 False False 301 66 168 156 329 471 9586 1940.1400000000 133 9586 88 88 1939.6400000000 1940.7600000000 1.1200000000 326 2857 17.6666666666 1 3 1940.1400000000 2676.7175701659 88 100 57001.8636363636 False False 19253 15849 17069 97004 45553 41301 57078 88702 26977 6288 103084 95831 51566 29918 58103 8207 18181 120255 126850 35715 26707 27308 97997 80179 140029 6577 166007 19298 25765 16369 1714 17861 180596 4072 31177 143826 13700 81501 15372 272951 14160 126788 14583 158943 185992 110649 32518 110041 58448 65923 176662 101404 112706 15643 75134 4665 63296 24092 133702 6672 7951 8959 17031 31629 69654 31261 57658 19435 15427 46376 16311 20934 2197 40973 1793 22993 53736 6516 41647 21648 25572 83648 23324 91957 18891 131695 79194 3943 9587 1946.8000000000 133 9587 157 94 1944.2900000000 1951.0500000000 6.7600000000 327 3045 3.0000000000 1 1 1946.8000000000 866.5638297872 94 100 866.5638297872 False False 439 274 185 3697 283 948 164 250 219 1622 3859 7733 305 766 230 412 994 3952 900 226 2265 576 1174 330 311 123 1225 420 944 121 432 908 518 225 110 610 303 191 457 182 389 558 221 438 580 4897 3023 81 526 222 432 176 5675 464 404 724 891 519 120 77 3298 2031 1678 191 308 531 370 99 216 820 258 1041 135 176 180 189 451 654 95 189 1169 211 204 2191 222 190 1222 281 102 2321 298 453 249 134 9588 1953.9900000000 133 9588 19 16 1952.5600000000 1955.6500000000 3.0900000000 330 3688 0.7500000000 7 32 1954.0400000000 2869.0413135497 16 83 662.0000000000 False False 1134 402 97 2760 1326 75 222 53 77 100 2641 53 1147 272 149 84 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 13d31296-ea78-4bca-a547-af2ae03e32ac Glucopyranose, D- (5TMS) A198006 101 C21H52O6Si5 True False False 1 9589 1959.8700000000 133 9589 88 88 1959.3200000000 1960.6800000000 1.3600000000 332 5927 0.8333333333 2 6 1959.8500000000 2580.1438900087 88 100 1594.7727272727 False False 1256 722 1154 2859 1238 3469 736 1011 1603 1991 4927 1173 1066 1526 1891 659 2262 1231 5417 750 1786 858 2348 1492 1612 1210 959 1195 473 2111 573 1512 977 260 2868 549 1095 2952 698 1114 1679 549 890 1551 7972 4744 1844 1119 1397 2070 1133 946 4661 1656 1051 652 1575 1567 1058 515 1549 1451 1085 1434 1151 941 2364 1901 761 2375 1503 1800 313 1459 381 412 577 1569 1668 779 1844 805 468 5349 696 1015 1726 752 9590 1964.7400000000 133 9590 118 79 1963.9900000000 1968.7400000000 4.7500000000 334 10094 1.0000000000 1 1 1964.7400000000 305.5696202531 79 100 305.5696202531 False False 141 218 358 801 496 489 141 290 496 76 105 819 362 233 532 316 734 283 218 358 269 341 323 500 151 324 310 90 80 293 244 598 255 142 340 200 514 211 203 132 284 254 85 152 267 394 555 336 225 374 266 282 567 315 696 142 126 179 385 404 175 253 439 178 397 174 125 320 127 188 358 166 407 248 85 145 108 461 512 9591 1972.9300000000 133 9591 32 29 1971.1700000000 1974.1800000000 3.0100000000 335 7837 0.3333333333 3 9 1972.9300000000 449.7144905313 29 100 220.2413793103 False False 130 59 382 140 252 146 498 78 104 151 182 106 83 63 217 163 825 299 808 72 60 91 80 158 104 566 92 239 239 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 9592 1978.6200000000 133 9592 86 86 1977.8100000000 1979.0700000000 1.2600000000 336 3716 0.7500000000 7 24 1978.6200000000 495.9256726060 86 100 957.9883720930 False False 608 1081 622 1404 592 937 750 1272 1070 149 939 2114 864 577 618 341 1037 1650 1353 1252 2003 470 1350 1235 2126 97 1279 1337 355 389 682 2189 340 1367 1810 494 660 900 3584 924 1769 318 1564 1494 866 403 1012 557 1180 1425 1272 1107 1064 710 406 1207 1919 1623 350 424 330 831 578 781 1285 342 811 1031 653 703 396 158 976 73 909 595 1363 372 1426 1051 694 525 289 1559 786 379 9593 1984.1600000000 133 9593 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 7 156 1984.1200000000 14806.4427479430 5 100 21052.2000000000 False False 28224 20043 12868 13205 30921 9594 1987.4800000000 133 9594 83 81 1986.9700000000 1988.1400000000 1.1700000000 338 3749 0.6666666666 2 21 1987.4500000000 1544.1624572710 81 100 1954.0246913580 False False 470 284 340 2630 1884 603 2834 3897 532 3590 2747 3079 610 2191 100 660 2776 6676 689 849 453 3713 3963 3652 4794 563 1208 305 398 3386 968 2688 374 3807 280 5190 379 2989 324 3625 6078 4070 566 3410 2246 2250 4679 5129 7165 352 2696 70 1954 747 2866 83 221 242 377 2020 2497 644 3184 403 311 609 370 478 63 466 438 1745 581 1219 736 3633 518 3791 336 5283 3250 9595 1991.9600000000 133 9595 5 5 1991.7400000000 1992.0300000000 0.2900000000 339 10091 1.0000000000 1 3 1991.8500000000 100.0000000000 5 50 165.8000000000 False False 234 111 238 167 79 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 9596 1997.3500000000 133 9596 88 88 1996.9900000000 1998.1200000000 1.1300000000 341 3840 0.9240506329 5 79 1997.3400000000 2581.8315779231 88 100 5867.7840909090 False False 1776 3556 7035 13396 7556 6830 3205 8690 9732 4168 6968 24012 7219 3266 5489 450 5345 17967 6526 4586 10860 4016 8438 9133 7180 2873 8985 8124 2293 2840 2002 6973 6704 1149 5627 5534 1289 3126 3441 14010 2383 5231 1821 3360 10680 5387 2515 8362 6658 11797 11877 5802 5257 2998 4913 771 10388 11913 17093 543 2406 1608 1970 6756 7676 5409 2131 7845 3329 3628 4381 2451 337 6540 2746 4694 3597 4257 10663 3062 6337 5887 2414 2471 2979 11074 6779 820 9597 2004.7400000000 133 9597 114 79 2002.9000000000 2009.1300000000 6.2300000000 344 3925 3.0000000000 1 2 2003.9400000000 270.6668720167 79 100 262.9873417721 False False 142 1151 126 201 115 249 131 91 200 2164 162 134 129 95 301 1231 301 135 312 67 245 228 134 210 236 268 57 78 300 131 76 462 142 112 243 239 102 184 77 247 252 209 88 159 160 2032 230 269 316 100 162 96 1153 365 408 136 94 98 141 186 146 198 108 74 193 71 74 92 70 242 201 138 295 204 78 136 302 169 123 9598 2012.4000000000 133 9598 67 45 2010.1100000000 2016.7200000000 6.6100000000 347 10089 1.0000000000 1 1 2012.4000000000 107.5777777777 45 100 107.5777777777 False False 91 56 88 65 236 128 84 59 69 149 65 63 223 110 127 100 91 73 108 62 115 73 112 53 65 72 80 87 70 63 232 93 64 109 91 95 343 166 300 148 56 73 78 56 100 9599 2022.2400000000 133 9599 74 63 2021.4400000000 2024.6400000000 3.2000000000 350 10088 1.0000000000 1 1 2022.2400000000 117.2380952380 63 100 117.2380952380 False False 137 71 86 64 272 118 243 110 85 106 114 117 108 101 75 96 102 161 76 144 94 67 84 205 160 72 213 116 150 86 143 191 84 77 103 70 141 243 139 169 60 95 93 179 115 71 84 101 107 65 70 72 51 253 92 161 180 106 65 72 100 110 91 9600 2027.6700000000 133 9600 83 72 2026.7800000000 2028.6800000000 1.9000000000 352 10112 1.0000000000 1 1 2027.6700000000 148.6805555555 72 100 148.6805555555 False False 124 108 136 143 85 211 141 166 97 128 192 129 105 90 94 176 147 193 202 82 153 123 356 270 206 156 87 82 80 189 293 172 103 100 130 288 98 136 242 214 164 170 138 107 82 215 151 213 135 137 115 165 175 70 116 91 218 197 98 65 73 107 156 68 144 162 187 146 230 109 158 116 9601 2034.0800000000 133 9601 6 6 2033.7000000000 2034.5600000000 0.8600000000 354 3412 0.6875000000 4 16 2033.9400000000 746.1598355694 6 100 1188.3333333333 False False 1816 517 668 55 2572 1502 9602 2045.9700000000 133 9602 95 94 2045.1900000000 2047.2800000000 2.0900000000 359 3419 0.8500000000 11 20 2046.0000000000 189.7497302267 94 100 563.3829787234 False False 721 557 287 434 389 1075 493 743 813 1692 481 937 284 821 618 528 750 512 877 954 430 521 859 406 681 483 1052 425 481 246 862 510 237 587 192 748 464 437 578 299 982 1009 309 641 633 966 285 365 556 509 307 186 350 808 411 955 643 283 567 170 543 371 536 482 442 611 553 157 126 650 821 711 363 549 369 332 641 629 199 495 872 402 358 1432 989 237 665 491 313 511 262 924 310 213 9603 2052.3100000000 133 9603 39 35 2051.3900000000 2054.5300000000 3.1400000000 362 10113 1.0000000000 1 1 2052.3100000000 162.6285714285 35 83 162.6285714285 False False 93 181 64 93 290 369 116 86 198 136 118 281 155 55 121 80 115 510 383 78 421 96 202 178 81 191 66 148 59 120 141 64 240 86 77 9604 2064.9200000000 133 9604 15 12 2064.3200000000 2065.8700000000 1.5500000000 368 10115 1.0000000000 1 1 2064.9200000000 143.9166666666 12 100 143.9166666666 False False 213 148 270 91 109 72 189 95 222 173 67 78 9605 2068.6100000000 133 9605 12 8 2067.4000000000 2070.4000000000 3.0000000000 369 10114 1.0000000000 1 1 2068.6100000000 92.2500000000 8 67 92.2500000000 False False 69 58 96 101 93 101 75 145 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9606 2079.1600000000 133 9606 88 88 2078.5100000000 2080.4800000000 1.9700000000 374 3443 0.7272727272 4 99 2079.0900000000 15732.5608708995 88 100 74107.2386363636 False False 44387 35481 95947 54395 143215 191845 56962 86928 178448 181828 62627 78590 44742 38602 174621 18191 47834 79849 93796 64179 58659 27002 84562 62162 79720 170009 95011 35916 20753 76442 172001 58291 103184 7654 52888 94705 29781 68524 26750 152314 38193 68803 17162 90371 119358 53212 31738 67281 181578 41480 103286 77126 97695 41575 55649 11408 42676 52126 65321 13898 89258 33357 36444 23562 187330 66762 179513 144690 29708 53550 46647 23415 5694 54540 62670 45436 77047 227258 85645 19587 41417 70681 29748 49033 15246 106349 188259 9860 9607 2091.6500000000 133 9607 88 88 2090.7100000000 2093.4000000000 2.6900000000 378 3598 1.8333333333 2 6 2091.6200000000 1835.8188694463 88 100 902.1477272727 False False 689 789 693 572 664 1076 910 1126 1215 3430 431 746 1355 609 661 184 432 671 1553 1488 701 416 614 936 1626 1811 2207 599 433 325 1275 412 1820 329 782 1636 587 414 640 2967 532 1608 257 1296 744 460 308 997 694 396 2158 1851 1229 622 523 294 453 765 1270 304 393 172 592 840 1089 1549 170 977 731 477 360 225 124 646 567 1181 735 3471 837 394 488 1586 785 194 255 2665 901 400 9608 2098.3800000000 133 9608 5 5 2098.1400000000 2098.6000000000 0.4600000000 380 3645 0.6307692307 1 65 2098.4600000000 554.4417887555 5 100 709.6000000000 False False 718 636 493 505 1196 9609 2102.5200000000 133 9609 5 5 2102.4400000000 2102.8500000000 0.4100000000 381 10116 1.0000000000 1 1 2102.5200000000 141.0000000000 5 100 141.0000000000 False False 304 86 94 109 112 9610 2108.0900000000 133 9610 76 64 2105.0100000000 2110.6000000000 5.5900000000 382 10117 1.0000000000 1 1 2108.0900000000 114.5468750000 64 100 114.5468750000 False False 81 95 100 191 107 105 99 125 201 96 71 171 81 129 184 164 138 74 109 119 81 80 130 87 210 118 114 76 183 91 86 117 127 105 211 140 159 57 89 99 65 86 131 60 68 55 106 111 100 105 111 132 126 99 75 103 123 91 127 71 187 105 204 90 9611 2114.4400000000 133 9611 35 32 2113.5300000000 2116.1900000000 2.6600000000 384 6358 3.0000000000 1 1 2114.4400000000 129.1562500000 32 100 129.1562500000 False False 66 86 73 50 80 79 86 221 137 390 72 357 64 476 331 241 66 85 64 112 101 99 66 60 107 115 74 55 71 68 77 104 9612 2120.8100000000 133 9612 59 50 2120.0000000000 2123.5900000000 3.5900000000 386 6346 3.0000000000 1 1 2120.8100000000 163.2000000000 50 100 163.2000000000 False False 51 139 84 128 74 96 90 110 72 86 125 101 81 76 359 80 273 58 792 110 771 908 603 430 54 103 181 111 168 66 60 55 175 57 100 175 83 109 57 85 94 92 80 72 72 88 62 134 68 62 9613 2127.7400000000 133 9613 6 5 2127.3700000000 2128.3200000000 0.9500000000 390 10118 1.0000000000 1 1 2127.7400000000 202.8000000000 5 100 202.8000000000 False False 204 140 299 72 299 9614 2130.4600000000 133 9614 8 8 2129.5900000000 2130.9000000000 1.3100000000 391 10119 1.0000000000 1 1 2130.4600000000 91.7500000000 8 83 91.7500000000 False False 58 99 90 73 124 98 121 71 9615 2136.2700000000 133 9615 77 77 2134.8400000000 2136.8300000000 1.9900000000 394 4418 0.7804878048 5 41 2136.3300000000 5084.6414127962 77 100 1402.2727272727 False False 776 1869 244 2492 191 442 1285 709 940 1319 3255 1147 683 379 2169 2873 2202 1112 2223 411 1133 1137 3427 675 2066 1690 212 607 467 3319 2668 2733 524 730 1824 5119 2363 2687 300 3299 2294 1376 457 1240 286 2147 2108 1879 2322 2232 872 2148 2181 2634 220 279 2033 402 1009 346 478 1901 504 194 466 700 768 987 1363 392 1832 1478 558 1195 216 2195 582 9616 2142.2800000000 133 9616 72 72 2141.6800000000 2144.4600000000 2.7800000000 395 4300 0.9328859060 4 149 2142.3100000000 57761.5918374385 72 100 51104.4305555556 False False 11914 72010 13752 117108 10422 26479 56946 39896 20732 145346 20005 10438 20625 95359 130415 38685 17929 99382 5885 33090 38933 148785 36573 69936 11645 18989 144891 119979 115947 7937 18540 74065 171254 96228 122963 3784 134891 41146 22611 6426 54948 16778 93436 36186 34288 44474 96344 39876 95011 99397 118183 12180 8364 91078 25132 17997 18382 27968 79680 12261 2790 6239 26460 15279 5203 78748 25717 7920 18815 3296 42766 32382 9617 2150.6800000000 133 9617 17 17 2149.9300000000 2151.1900000000 1.2600000000 398 10100 1.0000000000 1 1 2150.6800000000 134.5294117647 17 100 134.5294117647 False False 86 133 161 121 89 93 62 63 90 222 249 132 171 102 192 83 238 9618 2159.1000000000 133 9618 80 74 2157.6800000000 2160.3000000000 2.6200000000 400 4271 0.1739130434 8 46 2159.0800000000 1688.9884831078 74 100 388.0000000000 False False 647 194 446 95 114 77 260 79 77 344 538 859 175 102 282 490 1750 950 349 124 288 266 423 525 258 67 367 372 282 504 171 167 607 199 342 69 420 623 389 134 234 116 365 524 1387 2117 215 207 315 357 520 67 91 259 73 952 89 131 176 139 69 129 134 812 97 76 189 308 1201 467 342 73 1974 82 9619 2163.9000000000 133 9619 32 29 2163.3700000000 2164.7900000000 1.4200000000 401 10101 1.0000000000 1 1 2163.9000000000 79.0689655172 29 83 79.0689655172 False False 64 56 76 107 103 93 82 76 93 90 84 84 60 52 57 63 129 95 59 71 89 86 54 99 59 94 109 55 54 9620 2166.6200000000 133 9620 20 20 2166.3200000000 2167.5900000000 1.2700000000 401 8952 1.0000000000 2 2 2166.5900000000 106.1163189485 20 100 102.5500000000 False False 69 89 67 147 67 60 186 73 132 63 86 97 63 175 158 135 86 54 106 138 9621 2171.7200000000 133 9621 82 74 2170.8300000000 2173.7600000000 2.9300000000 401 4247 5.0000000000 1 1 2171.7200000000 300.0675675675 74 100 300.0675675675 False False 146 154 155 123 308 236 482 166 959 280 223 314 370 111 299 246 94 297 343 597 223 104 1503 63 217 105 138 87 290 103 383 104 404 74 221 151 255 1626 1534 277 228 313 231 1400 274 373 76 355 165 121 250 74 71 54 231 228 235 236 131 76 125 144 262 97 392 109 95 172 186 125 850 139 295 327 9622 2181.6000000000 133 9622 85 76 2180.8400000000 2186.2300000000 5.3900000000 402 4508 2.0000000000 1 1 2181.6000000000 298.1184210526 76 100 298.1184210526 False False 313 263 206 97 226 54 441 425 412 341 110 265 282 761 391 216 132 528 197 598 102 135 632 135 192 324 487 310 350 283 216 268 874 300 373 124 485 745 471 155 218 433 643 620 759 308 98 226 293 281 172 99 504 120 80 391 173 101 52 251 134 93 142 99 253 79 68 113 220 635 245 427 156 758 59 135 9623 2196.1800000000 133 9623 27 27 2195.4300000000 2196.6200000000 1.1900000000 410 10105 3.0000000000 1 1 2196.1800000000 233.2962962962 27 100 233.2962962962 False False 59 1697 126 89 97 70 156 820 118 59 63 86 66 88 164 163 93 152 85 141 74 993 479 77 94 119 71 9624 2200.4300000000 133 9624 55 52 2199.8800000000 2201.1900000000 1.3100000000 411 10109 1.0000000000 1 1 2200.4300000000 171.2884615384 52 100 171.2884615384 False False 161 111 95 82 145 147 184 288 105 118 138 530 292 104 107 101 189 233 52 159 93 126 123 66 102 321 108 158 176 304 136 71 80 195 452 574 125 75 117 90 97 275 101 63 72 201 64 89 350 87 129 546 9625 2221.8600000000 133 9625 13 12 2221.2300000000 2223.1200000000 1.8900000000 419 10110 1.0000000000 1 1 2221.8600000000 122.0833333333 12 83 122.0833333333 False False 62 106 76 150 132 219 66 70 106 111 221 146 9626 2224.9300000000 133 9626 61 59 2224.4500000000 2225.7300000000 1.2800000000 420 4490 0.9230769230 7 13 2224.9400000000 183.9615350593 59 100 350.6101694915 False False 292 260 355 241 409 481 443 210 296 436 766 411 334 143 237 215 545 659 204 480 407 389 215 194 248 877 315 400 86 483 696 437 162 192 356 611 676 813 296 112 320 321 407 55 315 423 270 87 82 137 107 317 151 275 554 213 323 104 843 9627 2231.8500000000 133 9627 57 55 2231.1100000000 2232.9100000000 1.8000000000 423 4478 0.7500000000 1 4 2231.7700000000 636.7509313299 55 100 199.2181818181 False False 190 115 155 143 220 257 261 133 155 232 471 230 175 192 131 227 326 80 193 214 130 122 107 104 348 142 154 184 401 288 120 117 179 335 416 548 106 76 192 150 194 57 114 250 116 93 61 65 228 106 117 372 127 205 533 9628 2244.7700000000 133 9628 95 94 2241.5800000000 2246.7600000000 5.1800000000 427 4039 79.0000000000 1 1 2244.7700000000 4896.6595744680 94 100 4896.6595744680 False False 3359 4860 4258 17787 2996 5630 946 7453 9176 2005 4156 14517 4534 2587 5938 1157 9735 16029 6229 3920 12042 1813 8610 4852 9156 996 1021 5414 8639 420 2246 495 2754 7879 312 13179 6482 2574 3660 3871 12467 4298 6932 1520 7634 6380 4077 506 1778 7151 3405 204 14481 6427 5326 5836 5361 3545 1029 240 15006 12466 19378 921 2365 1679 4458 176 472 4988 4606 3413 427 5882 4344 4599 2371 1646 297 2380 1169 5224 613 1801 3289 787 8952 4565 2480 3338 945 6383 5934 648 9629 2258.7300000000 133 9629 88 76 2257.6600000000 2261.7300000000 4.0700000000 431 10111 1.0000000000 1 1 2258.7300000000 233.2500000000 76 100 233.2500000000 False False 124 280 244 147 177 400 115 333 401 188 228 206 250 168 59 170 188 242 283 257 186 244 329 301 655 175 87 120 131 307 230 356 99 126 222 517 181 283 114 281 371 199 165 567 133 171 664 262 204 274 184 208 293 405 131 67 178 177 159 325 309 251 126 111 120 246 257 127 289 212 222 124 170 85 279 258 9630 2265.3900000000 133 9630 44 43 2264.2200000000 2267.5500000000 3.3300000000 432 3932 4.0000000000 1 1 2265.3900000000 235.5116279069 43 100 235.5116279069 False False 148 65 124 427 322 71 285 99 71 557 198 147 112 182 231 458 126 74 122 84 134 261 148 190 491 319 78 439 453 564 88 67 73 94 200 59 85 146 1139 357 75 259 505 9631 2272.9300000000 133 9631 69 69 2271.9800000000 2274.0000000000 2.0200000000 435 5507 0.1904761904 3 21 2273.1400000000 638.8084812830 69 100 183.8985507246 False False 87 99 64 173 132 110 130 226 109 379 247 147 162 134 99 201 204 133 149 125 239 236 227 548 122 125 251 125 184 177 63 376 108 239 83 235 632 447 118 226 91 188 533 218 255 131 156 140 143 222 86 161 96 245 139 95 97 86 90 120 150 113 189 116 194 68 305 248 143 9632 2289.5000000000 133 9632 128 68 2284.7600000000 2293.3500000000 8.5900000000 438 4067 0.9178082191 4 146 2286.2100000000 16620.2096345030 68 100 68394.4264705882 False False 79598 49129 70920 68469 1933 108748 100123 118495 60006 53133 89021 132403 112828 60394 32651 85660 68227 138036 1028 138335 40631 802 15202 125217 76291 95269 50271 56143 51356 146675 69412 103654 20422 118869 146943 117927 34567 50107 62530 142674 135293 146683 68074 25938 60884 59001 80640 282 12200 61447 69 107511 55 56602 35631 19464 34421 30763 860 97836 1992 37862 47672 142431 49400 98790 17107 127814 9633 2294.6500000000 133 9633 23 23 2294.1500000000 2295.0100000000 0.8600000000 439 8250 1.5000000000 2 2 2294.7100000000 100.0000000000 23 100 234.9130434782 False False 150 108 411 364 280 156 339 249 215 204 220 267 259 121 248 216 153 164 173 311 237 162 396 9634 2301.9200000000 133 9634 61 59 2301.3000000000 2302.8700000000 1.5700000000 440 4696 17.0000000000 1 1 2301.9200000000 1420.7796610169 59 100 1420.7796610169 False False 2391 328 423 379 715 636 4388 327 317 478 8329 4041 359 172 492 359 1006 893 210 122 922 458 698 1560 283 319 1561 323 707 136 828 1358 838 198 327 367 1264 7100 10017 291 152 367 308 500 77 359 3713 335 193 75 196 174 3322 237 6076 1574 646 104 9498 9635 2304.6600000000 133 9635 45 38 2303.7500000000 2305.6900000000 1.9400000000 441 4728 6.0000000000 1 1 2304.6600000000 447.6842105263 38 100 447.6842105263 False False 222 192 327 72 300 3426 170 77 165 135 231 1753 130 78 1370 197 176 315 162 104 113 244 96 73 113 128 305 177 137 73 71 1650 3512 266 149 71 162 70 9636 2308.6700000000 133 9636 9 8 2308.2400000000 2309.5000000000 1.2600000000 445 10130 1.0000000000 1 1 2308.6700000000 182.2500000000 8 100 182.2500000000 False False 290 239 130 73 97 226 309 94 9637 2323.5500000000 133 9637 57 51 2322.1000000000 2324.7000000000 2.6000000000 450 6666 3.0000000000 1 1 2323.5500000000 174.0784313725 51 83 174.0784313725 False False 176 57 99 142 90 113 274 340 127 69 111 274 87 600 74 137 229 81 339 61 272 91 220 171 125 460 224 66 161 164 77 261 136 401 100 150 288 78 94 81 66 121 60 111 422 123 250 172 78 117 258 9638 2326.4600000000 133 9638 13 12 2325.4900000000 2327.3100000000 1.8200000000 450 10129 1.0000000000 1 1 2326.4600000000 222.4166666666 12 100 222.4166666666 False False 489 56 109 296 54 134 122 175 328 155 675 76 9639 2328.7500000000 133 9639 5 5 2328.2000000000 2329.7000000000 1.5000000000 451 10128 1.0000000000 1 1 2328.7500000000 83.2000000000 5 33 83.2000000000 False False 114 89 80 64 69 9640 2336.1600000000 133 9640 14 12 2334.2200000000 2337.5800000000 3.3600000000 454 10132 1.0000000000 1 1 2336.1600000000 89.6666666666 12 100 89.6666666666 False False 154 55 83 104 75 79 64 64 81 51 205 61 9641 2341.9300000000 133 9641 5 5 2341.7600000000 2342.1100000000 0.3500000000 457 4621 0.8333333333 11 48 2341.8200000000 984.7944337260 5 100 1317.0000000000 False False 1649 1246 753 1010 1927 9642 2347.4600000000 133 9642 6 6 2347.1400000000 2347.8600000000 0.7200000000 459 10131 1.0000000000 1 1 2347.4600000000 97.5000000000 6 50 97.5000000000 False False 142 72 66 65 88 152 9643 2352.4000000000 133 9643 77 73 2349.5700000000 2353.9900000000 4.4200000000 462 5630 2.0000000000 1 1 2352.4000000000 346.9315068493 73 100 346.9315068493 False False 210 188 276 195 61 2365 287 384 291 126 198 289 670 467 229 110 245 204 392 1545 470 148 910 74 352 68 218 142 251 148 176 762 216 213 97 388 480 277 170 241 61 229 602 555 628 171 65 210 202 159 68 52 236 103 336 70 176 126 110 167 124 1343 245 104 2301 194 71 178 549 195 313 786 64 9644 2359.5700000000 133 9644 83 83 2359.1000000000 2360.1500000000 1.0500000000 463 4760 0.8135593220 5 59 2359.5600000000 1234.7188955912 83 100 1969.0000000000 False False 2898 907 846 2948 833 2553 1593 2809 2120 1337 2656 3923 1279 1681 2481 3085 2795 3836 2957 2726 599 4069 2306 2429 1801 1783 1187 1458 961 1897 1020 3071 1333 1587 2188 925 3624 1334 1612 571 2361 3209 1199 700 1958 1062 1506 2637 3428 5896 1822 1745 1560 2108 2345 2449 1602 1009 999 1332 1927 1081 2981 1050 1551 1236 1990 1191 965 908 2063 2025 1543 2328 1406 1476 3230 1371 999 324 5350 1461 2026 9645 2369.4300000000 133 9645 5 5 2369.1400000000 2369.5200000000 0.3800000000 466 4738 0.7195121951 4 82 2369.3500000000 2005.0627688334 5 100 3197.8000000000 False False 4318 2731 2161 1057 5722 9646 2371.8400000000 133 9646 19 17 2371.1400000000 2372.7700000000 1.6300000000 467 10133 1.0000000000 1 1 2371.8400000000 126.5294117647 17 67 126.5294117647 False False 73 184 78 67 78 80 66 112 324 388 58 116 78 127 51 116 155 9647 2376.2100000000 133 9647 5 5 2375.8200000000 2376.4600000000 0.6400000000 469 9790 1.0000000000 2 3 2376.2100000000 102.5209568888 5 100 195.8000000000 False False 266 124 119 164 306 9648 2388.6700000000 133 9648 115 74 2386.2000000000 2391.5400000000 5.3400000000 473 10121 1.0000000000 1 1 2388.6700000000 120.8108108108 74 100 120.8108108108 False False 127 85 104 113 158 93 130 124 306 127 148 100 50 111 105 96 165 106 81 138 178 81 126 139 129 139 131 89 109 123 138 104 130 70 100 130 219 176 108 149 70 122 168 78 103 60 120 80 87 148 124 73 97 106 164 96 116 65 182 164 136 128 160 101 113 150 238 114 59 101 117 125 68 72 9649 2409.0800000000 133 9649 7 7 2407.7300000000 2409.3700000000 1.6400000000 481 4597 59.0000000000 1 1 2409.0800000000 6469.8571428571 7 100 6469.8571428571 False False 94 12207 8686 6221 63 4449 13569 9650 2411.6900000000 133 9650 74 74 2410.7600000000 2412.4200000000 1.6600000000 481 10120 1.0000000000 1 1 2411.6900000000 253.2162162162 74 100 253.2162162162 False False 158 138 111 400 128 211 88 234 143 370 562 270 207 149 78 240 429 507 240 340 95 249 308 332 646 189 93 244 64 343 262 115 193 131 520 140 368 130 305 736 451 188 264 109 367 627 446 602 129 185 239 325 363 85 90 163 126 149 232 186 147 94 177 88 153 117 168 171 262 348 122 325 533 241 9651 2414.6700000000 133 9651 5 5 2414.4000000000 2414.8100000000 0.4100000000 481 4532 0.4444444444 3 45 2414.5400000000 1269.1775914571 5 100 1546.6000000000 False False 2302 1019 867 932 2613 9652 2431.8000000000 133 9652 20 6 2428.3700000000 2435.4600000000 7.0900000000 487 10123 1.0000000000 1 1 2431.8000000000 216.6666666666 6 100 216.6666666666 False False 51 370 196 142 184 357 9653 2436.9400000000 133 9653 8 6 2436.2600000000 2437.3900000000 1.1300000000 489 9784 0.4000000000 5 5 2436.9400000000 121.5016115807 6 100 333.1666666666 False False 724 310 228 150 533 54 9654 2443.0400000000 133 9654 63 44 2440.4100000000 2446.4400000000 6.0300000000 491 10122 1.0000000000 1 1 2443.0400000000 170.8181818181 44 100 170.8181818181 False False 75 57 136 120 990 60 66 89 113 76 72 113 72 87 937 59 86 688 56 100 65 93 75 92 59 99 124 62 58 81 100 73 89 52 413 57 51 1360 79 57 107 64 79 75 9655 2452.7700000000 133 9655 11 9 2450.8900000000 2453.5700000000 2.6800000000 491 4604 2.0000000000 1 1 2452.7700000000 514.1111111111 9 100 514.1111111111 False False 1099 58 1175 73 554 68 145 202 1253 9656 2458.2900000000 133 9656 67 63 2457.6300000000 2460.5000000000 2.8700000000 492 5572 0.5333333333 9 30 2458.3400000000 4411.2547871063 63 100 889.8730158730 False False 277 117 150 60 211 207 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2495.6800000000 2497.5100000000 1.8300000000 506 8973 1.0000000000 1 2 2496.9000000000 100.0000000000 15 100 206.1333333333 False False 102 217 469 65 166 215 57 72 251 55 73 471 436 145 298 9661 2515.5000000000 133 9661 24 20 2513.9500000000 2516.9500000000 3.0000000000 510 4608 0.2187500000 7 32 2515.3500000000 402.3339783334 20 67 197.4500000000 False False 145 498 396 123 296 317 61 273 61 111 59 371 59 73 81 395 135 56 298 141 9662 2524.9200000000 133 9662 47 37 2523.1700000000 2527.7900000000 4.6200000000 512 10126 1.0000000000 1 1 2524.9200000000 90.3513513513 37 83 90.3513513513 False False 64 103 166 71 86 104 88 140 208 122 109 68 62 152 82 113 119 97 56 82 69 73 75 75 69 66 65 127 64 71 63 61 72 66 85 64 86 9663 2540.3600000000 133 9663 20 16 2537.9000000000 2541.4600000000 3.5600000000 515 10127 1.0000000000 1 1 2540.3600000000 109.3750000000 16 60 109.3750000000 False False 319 59 66 69 74 209 137 60 96 73 118 51 102 75 190 52 9664 2550.8000000000 133 9664 27 24 2549.9400000000 2551.6900000000 1.7500000000 517 9066 1.0000000000 1 2 2550.8400000000 168.7152036249 24 100 141.4166666666 False False 107 124 150 175 97 218 81 157 91 189 124 119 255 71 119 115 146 96 128 287 193 67 105 180 9665 2560.9600000000 133 9665 40 36 2560.1200000000 2561.7400000000 1.6200000000 520 7128 1.0000000000 1 2 2561.0400000000 100.0000000000 36 100 153.5277777777 False False 77 153 119 94 228 61 135 267 119 132 165 247 111 83 70 125 239 143 117 247 192 137 82 239 267 377 83 70 66 130 77 53 225 137 363 97 9666 2571.8500000000 133 9666 89 78 2569.6300000000 2572.9100000000 3.2800000000 524 4996 4.0000000000 1 1 2571.8500000000 203.1794871794 78 100 203.1794871794 False False 62 223 363 88 231 642 311 387 519 96 191 131 283 111 79 78 192 243 123 158 341 376 156 311 66 102 278 193 205 106 139 187 77 189 168 291 153 161 60 142 117 59 114 320 243 104 342 209 165 215 278 98 105 144 98 106 94 143 462 361 215 115 455 187 255 123 79 186 225 283 444 129 112 176 100 227 435 113 9667 2577.3500000000 133 9667 5 5 2577.0200000000 2577.4900000000 0.4700000000 525 10145 1.0000000000 1 1 2577.3500000000 95.4000000000 5 50 95.4000000000 False False 121 82 78 69 127 9668 2586.8000000000 133 9668 88 74 2584.4000000000 2588.8300000000 4.4300000000 527 6605 12.0000000000 1 1 2586.8000000000 210.4864864864 74 100 210.4864864864 False False 240 166 156 102 107 280 329 184 453 593 243 120 274 58 556 133 100 764 190 212 354 85 111 553 58 94 182 56 93 242 86 100 66 162 374 62 84 74 213 79 120 382 84 86 371 99 263 254 143 383 71 272 502 159 64 265 346 392 113 139 74 126 252 73 163 98 206 440 176 283 197 116 154 322 9669 2603.8200000000 133 9669 11 10 2603.2300000000 2604.2400000000 1.0100000000 530 8792 2.0000000000 1 1 2603.8200000000 107.0000000000 10 80 107.0000000000 False False 156 53 71 117 66 84 68 121 242 92 9670 2621.5400000000 133 9670 100 88 2619.4500000000 2625.0200000000 5.5700000000 531 5048 46.5000000000 1 2 2621.3800000000 375.1005216265 88 100 69886.9431818182 False False 68032 58200 35575 83261 66353 97473 100880 98731 83116 12309 103078 68963 91098 71134 98996 40903 47014 98615 109718 94949 73139 38312 112161 99670 108262 8086 100771 40884 70118 54829 6029 31155 115534 18580 72895 113222 42740 95096 39075 81975 69347 112743 23532 107212 84114 110098 42119 94019 82059 78169 91531 109655 114524 63688 81794 25960 104712 62910 80496 30440 30295 33465 50743 96467 109006 96452 97703 73196 40904 54593 43306 31992 10988 52084 8052 77702 108638 16983 82213 72710 57665 99622 39374 95474 19698 110304 96971 23398 9671 2627.9700000000 133 9671 15 13 2626.3700000000 2629.3500000000 2.9800000000 533 10144 1.0000000000 1 1 2627.9700000000 101.0000000000 13 83 101.0000000000 False False 76 130 74 104 76 98 53 101 79 87 153 106 176 9672 2631.2200000000 133 9672 12 12 2630.4200000000 2632.9300000000 2.5100000000 534 10150 1.0000000000 1 1 2631.2200000000 79.2500000000 12 80 79.2500000000 False False 63 68 52 63 108 92 71 63 69 166 81 55 9673 2634.5700000000 133 9673 10 9 2633.7300000000 2635.5000000000 1.7700000000 535 10149 1.0000000000 1 1 2634.5700000000 76.0000000000 9 33 76.0000000000 False False 72 65 85 103 74 96 61 52 76 9674 2641.1400000000 133 9674 25 21 2638.4000000000 2643.5000000000 5.1000000000 538 10152 1.0000000000 1 1 2641.1400000000 72.9047619047 21 67 72.9047619047 False False 59 66 76 82 71 91 81 71 116 59 65 56 98 96 56 60 53 75 75 56 69 9675 2647.0500000000 133 9675 5 5 2646.3900000000 2647.2600000000 0.8700000000 541 10151 1.0000000000 1 1 2647.0500000000 55.6000000000 5 33 55.6000000000 False False 57 65 53 52 51 9676 2651.4100000000 133 9676 37 28 2649.8300000000 2652.9300000000 3.1000000000 542 10147 1.0000000000 1 1 2651.4100000000 113.3214285714 28 83 113.3214285714 False False 81 62 85 166 110 79 137 86 118 88 114 109 283 105 87 140 90 187 80 92 245 125 166 92 64 68 58 56 9677 2654.8500000000 133 9677 5 5 2653.9600000000 2655.2800000000 1.3200000000 543 10146 1.0000000000 1 1 2654.8500000000 106.2000000000 5 80 106.2000000000 False False 91 77 65 222 76 9678 2663.0900000000 133 9678 11 9 2661.8700000000 2665.0200000000 3.1500000000 545 10148 1.0000000000 1 1 2663.0900000000 71.4444444444 9 33 71.4444444444 False False 93 64 63 51 68 57 62 101 84 9679 2668.2000000000 133 9679 33 31 2666.6900000000 2669.5100000000 2.8200000000 546 4936 0.4166666666 7 60 2668.1800000000 1230.8753759780 31 100 404.4516129032 False False 165 917 88 746 404 746 399 247 396 176 934 217 112 207 89 204 355 75 1286 143 205 1688 284 1608 99 64 199 61 53 58 313 9680 2692.5200000000 133 9680 36 28 2690.8100000000 2694.3200000000 3.5100000000 554 6167 2.0000000000 1 1 2692.5200000000 169.9642857142 28 100 169.9642857142 False False 161 214 94 198 170 137 236 139 300 70 350 71 56 141 88 65 119 77 191 72 168 413 100 284 583 94 59 109 9681 2696.4100000000 133 9681 35 33 2695.4900000000 2697.2800000000 1.7900000000 555 10135 1.0000000000 1 1 2696.4100000000 158.7878787878 33 100 158.7878787878 False False 120 56 154 143 94 181 288 106 174 102 176 404 137 80 146 161 126 79 267 175 125 78 191 245 359 88 76 84 92 170 123 288 152 9682 2701.2700000000 133 9682 25 25 2700.2100000000 2702.2900000000 2.0800000000 556 4885 2.0000000000 1 1 2701.2700000000 269.0000000000 25 100 269.0000000000 False False 110 290 108 139 180 292 84 261 136 266 179 169 244 105 184 99 124 165 178 315 296 148 2411 58 184 9683 2706.5000000000 133 9683 80 70 2704.4500000000 2710.8100000000 6.3600000000 557 10136 1.0000000000 1 1 2706.5000000000 235.6428571428 70 100 235.6428571428 False False 252 144 85 83 133 357 414 76 181 506 707 297 160 283 82 768 177 88 736 96 188 283 539 131 629 57 206 103 199 65 146 158 359 112 151 123 401 124 89 452 68 79 188 232 155 464 255 416 145 340 435 459 163 99 58 175 129 57 334 66 168 83 172 399 103 247 204 194 226 242 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 9684 2714.4300000000 133 9684 73 45 2712.5900000000 2716.8200000000 4.2300000000 561 4902 0.8550724637 48 138 2716.5000000000 11125.0756461594 45 100 721.2888888888 False False 67 112 77 158 198 5358 62 188 134 103 67 130 131 132 174 90 3593 187 4310 66 65 182 119 99 181 129 83 137 167 147 121 74 89 51 140 325 137 72 2712 76 11473 84 77 193 188 9685 2722.0500000000 133 9685 103 86 2721.4000000000 2725.0100000000 3.6100000000 562 4832 6.3333333333 4 6 2721.9600000000 178.3706292941 86 100 716.4651162790 False False 112 261 136 509 217 276 465 388 243 8191 350 564 127 142 339 321 341 560 283 92 363 74 377 446 656 5135 689 195 107 217 4276 823 133 269 727 99 273 212 1368 296 760 75 863 798 418 108 270 277 401 684 164 234 365 224 210 406 296 429 221 122 273 157 373 250 320 190 267 94 60 99 80 70 5208 101 322 13895 111 191 163 170 70 294 71 218 406 186 9686 2733.5700000000 133 9686 61 59 2732.7100000000 2734.4600000000 1.7500000000 565 4813 2.0000000000 1 6 2733.5600000000 2886.8298249856 59 100 690.9491525423 False False 82 1390 315 148 217 275 168 321 1874 1434 76 393 412 1551 3838 256 566 344 255 333 108 544 327 212 293 657 251 136 553 299 320 729 299 198 569 1148 530 3566 3842 63 113 1182 458 1744 120 505 133 215 140 71 142 93 207 432 2188 181 248 3085 617 9687 2739.2400000000 133 9687 38 32 2738.0100000000 2740.2300000000 2.2200000000 566 10134 1.0000000000 1 1 2739.2400000000 90.0000000000 32 83 90.0000000000 False False 62 111 78 64 84 57 93 64 78 103 73 100 87 66 107 142 94 99 68 77 175 89 87 65 115 102 84 61 90 139 102 64 9688 2742.4400000000 133 9688 5 5 2742.2200000000 2742.6800000000 0.4600000000 567 4866 0.7727272727 10 44 2742.4400000000 1221.6021832968 5 100 1272.0000000000 False False 1242 836 1031 675 2576 9689 2751.4400000000 133 9689 43 41 2750.8400000000 2752.3500000000 1.5100000000 568 10141 1.0000000000 1 1 2751.4400000000 237.2195121951 41 100 237.2195121951 False False 203 384 94 202 145 325 183 535 255 276 79 128 228 226 219 134 86 110 133 305 212 166 257 162 166 329 195 149 233 335 144 168 88 242 672 487 70 163 84 300 854 9690 2758.1100000000 133 9690 57 48 2756.6400000000 2759.6500000000 3.0100000000 570 10142 1.0000000000 1 1 2758.1100000000 115.3958333333 48 100 115.3958333333 False False 169 111 141 124 67 96 122 146 63 111 168 110 144 133 75 186 65 58 77 59 78 74 138 80 215 144 59 78 50 167 193 202 85 59 88 155 139 61 68 107 177 84 132 90 115 98 256 122 9691 2764.5200000000 133 9691 8 8 2763.3800000000 2764.8900000000 1.5100000000 571 10143 1.0000000000 1 1 2764.5200000000 66.6250000000 8 67 66.6250000000 False False 84 56 59 70 70 70 70 54 9692 2769.8400000000 133 9692 64 59 2767.5900000000 2771.3900000000 3.8000000000 572 10137 1.0000000000 1 1 2769.8400000000 148.3389830508 59 100 148.3389830508 False False 131 106 72 263 235 92 61 139 332 161 189 64 110 145 263 69 82 62 245 191 144 55 72 147 134 64 122 122 109 145 240 65 129 173 241 180 102 98 232 195 325 130 128 88 176 69 189 203 73 191 80 166 77 130 64 230 92 296 264 9693 2789.1000000000 133 9693 19 14 2787.1000000000 2790.6400000000 3.5400000000 576 10138 1.0000000000 1 1 2789.1000000000 85.5714285714 14 50 85.5714285714 False False 96 92 92 95 83 60 76 70 71 112 76 76 110 89 9694 2798.1200000000 133 9694 38 28 2796.8000000000 2799.7100000000 2.9100000000 578 10139 1.0000000000 1 1 2798.1200000000 119.3928571428 28 100 119.3928571428 False False 103 70 221 68 116 113 242 262 68 166 78 71 69 139 140 96 120 122 152 64 69 173 135 85 67 66 114 154 9695 2802.1200000000 133 9695 20 19 2801.0300000000 2802.7900000000 1.7600000000 578 10140 1.0000000000 1 2 2802.0300000000 309.3012742435 19 100 147.4210526315 False False 84 170 132 159 191 62 212 104 190 107 73 202 112 137 329 201 80 117 139 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 9696 2806.8400000000 133 9696 10 10 2806.3500000000 2807.2100000000 0.8600000000 579 5267 0.7272727272 12 55 2807.0300000000 731.9053417830 10 100 1129.7000000000 False False 2839 97 1476 1269 125 135 1411 3811 57 77 9697 2810.9200000000 133 9697 66 48 2808.2400000000 2813.4700000000 5.2300000000 579 5301 3.0000000000 1 1 2810.9200000000 138.4375000000 48 100 138.4375000000 False False 150 192 61 75 66 113 251 79 111 204 85 221 97 104 186 115 81 206 175 175 130 450 131 243 174 88 84 70 137 221 125 79 92 210 243 276 83 70 68 146 58 105 74 131 111 116 115 68 9698 2821.7200000000 133 9698 92 75 2818.4400000000 2827.8400000000 9.4000000000 581 6643 4.0000000000 1 1 2821.7200000000 233.9600000000 75 100 233.9600000000 False False 237 169 73 75 131 346 410 304 152 651 656 216 167 324 91 721 172 134 778 71 194 323 436 137 76 702 105 81 193 118 119 104 176 90 176 305 107 148 84 82 378 121 106 444 61 70 74 311 266 217 411 263 313 114 106 312 438 403 151 96 68 167 104 691 130 299 125 209 320 105 167 200 240 221 212 9699 2832.9800000000 133 9699 5 5 2832.5500000000 2833.3600000000 0.8100000000 585 5158 0.8395061728 10 162 2833.0900000000 7607.1508607776 5 100 11659.6000000000 False False 12289 6111 8825 5809 25264 9700 2840.5600000000 133 9700 5 5 2839.8400000000 2841.1000000000 1.2600000000 586 10169 1.0000000000 1 1 2840.5600000000 83.4000000000 5 60 83.4000000000 False False 107 97 68 90 55 9701 2852.2700000000 133 9701 17 15 2851.0400000000 2853.1900000000 2.1500000000 589 10168 1.0000000000 1 1 2852.2700000000 113.2666666666 15 100 113.2666666666 False False 87 116 149 72 78 108 125 196 159 154 107 119 74 92 63 9702 2864.2800000000 133 9702 49 35 2859.3800000000 2867.8600000000 8.4800000000 592 10166 0.2857142857 1 7 2863.3800000000 160.9165566679 35 100 473.2857142857 False False 138 365 143 65 144 2704 79 56 89 115 82 54 1422 74 130 2058 80 51 84 57 111 79 62 82 72 102 64 137 1419 6120 67 55 61 78 66 9703 2877.3800000000 133 9703 12 9 2876.5300000000 2878.9100000000 2.3800000000 595 10164 1.0000000000 1 1 2877.3800000000 91.8888888888 9 80 91.8888888888 False False 107 130 77 71 54 154 60 119 55 9704 2887.8800000000 133 9704 57 43 2885.5900000000 2889.2100000000 3.6200000000 597 10179 0.6666666666 1 3 2887.8800000000 261.7882035988 43 100 164.2325581395 False False 277 235 121 65 73 320 194 77 127 293 439 123 168 137 128 94 127 73 164 92 88 161 105 85 175 108 89 100 193 102 422 389 79 222 138 289 69 55 63 119 251 363 70 9705 2895.3000000000 133 9705 16 13 2893.7600000000 2897.3500000000 3.5900000000 599 10178 1.0000000000 1 1 2895.3000000000 85.0769230769 13 100 85.0769230769 False False 142 133 54 82 111 69 73 67 73 88 73 61 80 9706 2913.7900000000 133 9706 31 26 2913.1400000000 2915.4700000000 2.3300000000 602 10177 1.0000000000 1 1 2913.7900000000 92.3076923076 26 83 92.3076923076 False False 64 66 79 88 67 65 57 74 78 92 131 133 195 120 122 99 97 65 131 74 106 68 78 104 79 68 9707 2927.5200000000 133 9707 16 13 2926.5300000000 2928.3600000000 1.8300000000 603 7896 0.2142857142 6 14 2927.4100000000 195.5293501880 13 67 113.6153846153 False False 216 76 125 62 206 75 68 78 218 128 69 69 87 9708 2936.3500000000 133 9708 22 18 2934.9000000000 2937.1700000000 2.2700000000 604 7133 0.6000000000 7 10 2936.3300000000 181.2280583195 18 83 120.1666666666 False False 91 98 91 64 161 116 94 115 194 121 185 101 121 189 155 74 88 105 9709 2946.4100000000 133 9709 87 66 2942.2800000000 2953.3200000000 11.0400000000 606 6906 2.0000000000 1 1 2946.4100000000 176.8333333333 66 100 176.8333333333 False False 157 58 82 154 203 274 119 95 514 479 179 143 289 481 148 160 601 74 136 204 214 138 486 74 107 105 108 136 140 94 192 59 62 74 72 277 102 114 424 58 73 210 266 152 289 168 192 73 124 227 308 261 79 68 133 252 134 87 161 212 80 77 84 195 110 70 9710 2963.7300000000 133 9710 65 54 2962.4700000000 2965.2100000000 2.7400000000 612 10176 1.0000000000 1 1 2963.7300000000 120.8888888888 54 100 120.8888888888 False False 86 90 91 83 246 75 205 148 244 70 110 69 120 161 248 87 140 89 58 92 136 56 94 119 76 96 145 110 106 106 61 109 66 83 255 307 94 90 121 123 100 80 140 157 63 131 88 113 84 92 73 182 278 82 9711 2971.6400000000 133 9711 10 8 2970.4800000000 2972.8300000000 2.3500000000 613 10174 2.0000000000 1 1 2971.6400000000 133.2500000000 8 100 133.2500000000 False False 72 316 142 102 76 63 113 182 9712 3003.0900000000 133 9712 6 5 3002.6600000000 3004.3100000000 1.6500000000 621 10155 1.0000000000 1 1 3003.0900000000 113.0000000000 5 40 113.0000000000 False False 95 88 172 61 149 9713 3022.1900000000 133 9713 6 6 3021.7800000000 3022.7500000000 0.9700000000 624 10156 1.0000000000 1 1 3022.1900000000 86.8333333333 6 60 86.8333333333 False False 78 65 67 116 123 72 9714 3056.5200000000 133 9714 6 6 3056.4100000000 3057.2300000000 0.8200000000 632 10154 1.0000000000 1 2 3056.5500000000 110.8612077027 6 50 85.6666666666 False False 98 69 69 74 67 137 9715 3060.9900000000 133 9715 20 17 3059.5900000000 3062.9400000000 3.3500000000 633 6916 2.5000000000 1 2 3061.9500000000 157.1540016580 17 80 152.8823529411 False False 50 104 297 277 75 220 99 165 191 338 87 132 135 64 159 100 106 9716 3065.3500000000 133 9716 15 11 3063.7500000000 3066.8800000000 3.1300000000 633 6919 2.0000000000 1 1 3065.3500000000 92.6363636363 11 33 92.6363636363 False False 56 102 140 110 139 69 78 111 70 71 73 9717 3085.9400000000 133 9717 88 74 3084.5000000000 3089.1900000000 4.6900000000 638 5247 2.0000000000 1 1 3085.9400000000 237.6756756756 74 100 237.6756756756 False False 345 147 97 176 65 393 578 228 221 461 290 96 258 440 330 226 383 401 558 92 281 187 70 198 105 124 190 220 489 126 119 134 124 264 135 134 92 245 142 96 102 168 302 167 355 482 177 92 322 188 588 312 318 61 84 275 152 594 130 197 100 107 86 132 346 162 243 244 362 184 268 480 269 279 9718 3095.2000000000 133 9718 7 7 3094.7200000000 3095.7900000000 1.0700000000 641 5118 0.6363636363 12 55 3095.7300000000 1011.7766210962 7 100 837.8571428571 False False 1455 58 513 865 586 61 2327 9719 3177.0000000000 133 9719 15 12 3175.1000000000 3179.1600000000 4.0600000000 660 10153 1.0000000000 1 1 3177.0000000000 78.5000000000 12 33 78.5000000000 False False 73 86 79 113 91 52 56 119 55 61 94 63 9720 3200.3900000000 133 9720 15 13 3198.6800000000 3202.0000000000 3.3200000000 663 10162 1.0000000000 1 1 3200.3900000000 65.0769230769 13 50 65.0769230769 False False 63 69 54 65 69 58 50 62 62 87 54 73 80 9721 3270.6100000000 133 9721 6 6 3269.5800000000 3271.9900000000 2.4100000000 674 10163 1.0000000000 1 1 3270.6100000000 66.3333333333 6 20 66.3333333333 False False 75 58 60 74 60 71 9722 3285.6300000000 133 9722 9 9 3284.4000000000 3287.2700000000 2.8700000000 677 10160 1.0000000000 1 1 3285.6300000000 67.0000000000 9 50 67.0000000000 False False 59 91 64 63 93 57 55 71 50 9723 3297.5600000000 133 9723 5 5 3296.6600000000 3298.2600000000 1.6000000000 680 10161 1.0000000000 1 1 3297.5600000000 60.2000000000 5 20 60.2000000000 False False 55 54 66 64 62 9724 3312.7200000000 133 9724 5 5 3311.7100000000 3314.0000000000 2.2900000000 686 10158 1.0000000000 1 1 3312.7200000000 60.8000000000 5 33 60.8000000000 False False 67 52 53 64 68 9725 3330.1000000000 133 9725 10 10 3329.3900000000 3330.7400000000 1.3500000000 694 10159 1.0000000000 1 1 3330.1000000000 65.2000000000 10 40 65.2000000000 False False 60 66 68 56 51 76 79 75 60 61 9726 3347.4800000000 133 9726 124 78 3344.2500000000 3353.6100000000 9.3600000000 697 5132 0.2878787878 14 66 3346.2800000000 2539.3985175965 78 100 436.9230769230 False False 163 167 95 538 516 195 258 262 2849 98 1017 705 167 119 102 432 514 1317 236 560 65 202 168 158 59 653 465 101 59 143 1474 85 74 88 551 177 79 79 131 393 107 185 179 585 241 68 73 261 806 285 1463 1659 144 80 60 588 785 873 86 90 199 366 83 115 130 151 66 1010 167 71 5002 128 77 395 541 135 1134 178 9727 3363.1000000000 133 9727 10 10 3361.8100000000 3363.9000000000 2.0900000000 702 10157 1.0000000000 1 1 3363.1000000000 65.5000000000 10 50 65.5000000000 False False 84 54 73 69 56 66 68 67 68 50 9728 3365.1900000000 133 9728 5 5 3364.7900000000 3365.6400000000 0.8500000000 704 9876 1.0000000000 1 1 3365.1900000000 63.4000000000 5 33 63.4000000000 False False 68 56 61 75 57 9729 3371.8000000000 133 9729 9 8 3371.1600000000 3373.3800000000 2.2200000000 706 9877 1.0000000000 1 1 3371.8000000000 62.0000000000 8 50 62.0000000000 False False 57 73 54 83 61 59 52 57 9730 3383.6600000000 133 9730 19 17 3381.4400000000 3386.5900000000 5.1500000000 711 9874 1.0000000000 1 1 3383.6600000000 64.1176470588 17 60 64.1176470588 False False 57 50 81 52 72 70 60 80 65 78 64 59 70 63 59 58 52 9731 3390.5000000000 133 9731 27 22 3387.5600000000 3393.3000000000 5.7400000000 714 9875 1.0000000000 1 1 3390.5000000000 75.2272727272 22 60 75.2272727272 False False 63 85 54 87 56 55 83 70 75 63 57 81 66 74 54 87 57 56 72 219 68 73 9732 3396.7300000000 133 9732 16 16 3394.3300000000 3398.3900000000 4.0600000000 716 9872 1.0000000000 1 1 3396.7300000000 67.2500000000 16 50 67.2500000000 False False 83 55 64 67 68 71 64 58 51 63 72 88 61 53 71 87 9733 3401.0600000000 133 9733 22 20 3399.3600000000 3403.4100000000 4.0500000000 717 9873 1.0000000000 1 1 3401.0600000000 65.4000000000 20 67 65.4000000000 False False 67 72 59 58 92 71 61 65 67 60 50 68 59 58 59 63 56 60 89 74 9734 3408.4300000000 133 9734 40 32 3404.1900000000 3412.7600000000 8.5700000000 718 9870 1.0000000000 1 1 3408.4300000000 71.8750000000 32 67 71.8750000000 False False 64 56 55 60 54 78 64 71 61 62 72 79 59 81 64 60 64 215 59 74 76 64 72 50 72 57 67 77 112 70 66 65 9735 3414.9600000000 133 9735 6 6 3414.1800000000 3415.4600000000 1.2800000000 720 9871 1.0000000000 1 1 3414.9600000000 66.0000000000 6 17 66.0000000000 False False 83 59 61 62 77 54 9736 3416.7200000000 133 9736 7 7 3416.4400000000 3417.0200000000 0.5800000000 721 9868 1.0000000000 1 1 3416.7200000000 64.2857142857 7 33 64.2857142857 False False 59 59 69 61 62 71 69 9737 3419.2800000000 133 9737 18 16 3417.8200000000 3421.6300000000 3.8100000000 723 9869 1.0000000000 1 1 3419.2800000000 71.8125000000 16 40 71.8125000000 False False 74 93 75 70 70 65 54 67 70 68 68 65 90 66 60 94 9738 3423.9500000000 133 9738 9 9 3422.8400000000 3425.0400000000 2.2000000000 725 9866 1.0000000000 1 1 3423.9500000000 69.1111111111 9 33 69.1111111111 False False 67 85 51 61 86 60 63 59 90 9739 3431.8800000000 133 9739 50 32 3425.8700000000 3436.5000000000 10.6300000000 727 9867 1.0000000000 1 1 3431.8800000000 69.2812500000 32 67 69.2812500000 False False 59 66 95 63 67 93 85 70 69 52 70 68 52 78 62 68 50 85 80 64 61 75 63 72 63 64 92 54 61 75 68 73 9740 3440.9400000000 133 9740 31 25 3437.5700000000 3443.7300000000 6.1600000000 729 9864 1.0000000000 1 1 3440.9400000000 68.4400000000 25 60 68.4400000000 False False 65 82 85 65 73 72 63 52 58 59 60 74 55 89 56 77 53 55 76 52 81 82 75 88 64 9741 3447.3700000000 133 9741 6 6 3446.4500000000 3447.4800000000 1.0300000000 730 9865 1.0000000000 1 1 3447.3700000000 62.6666666666 6 20 62.6666666666 False False 55 62 64 80 51 64 9742 3463.0800000000 133 9742 142 66 3449.1700000000 3474.5100000000 25.3400000000 735 9862 1.0000000000 1 1 3463.0800000000 75.2575757575 66 100 75.2575757575 False False 83 78 65 54 66 70 84 83 74 88 54 72 72 80 82 99 67 53 68 71 68 95 57 81 79 70 72 71 90 65 97 60 79 85 79 70 54 57 77 87 62 88 71 95 58 61 68 60 92 67 149 94 52 98 91 79 101 81 73 76 104 57 52 56 61 65 9743 3482.8700000000 133 9743 92 54 3475.3100000000 3489.9900000000 14.6800000000 740 9863 1.0000000000 1 1 3482.8700000000 74.4814814814 54 100 74.4814814814 False False 73 63 82 59 57 63 86 85 77 79 72 104 65 74 95 60 61 66 68 60 76 89 66 80 66 71 77 76 66 87 70 59 175 58 54 62 65 81 70 67 66 69 80 77 87 57 104 69 85 83 74 74 67 66 9744 3495.9900000000 133 9744 83 55 3490.7900000000 3501.5800000000 10.7900000000 743 9885 1.0000000000 1 1 3495.9900000000 75.5454545454 55 100 75.5454545454 False False 70 101 80 58 52 69 67 96 59 68 89 83 62 62 65 67 66 64 70 88 99 53 76 87 74 75 78 63 77 82 87 86 81 63 73 78 83 65 68 69 55 90 92 81 91 133 92 79 58 89 55 54 80 72 81 9745 3512.3900000000 133 9745 137 70 3502.7400000000 3521.2500000000 18.5100000000 746 8905 2.0000000000 1 1 3512.3900000000 91.4000000000 70 100 91.4000000000 False False 82 69 68 62 65 62 76 72 330 77 53 79 75 70 77 77 73 94 69 83 81 70 68 188 72 86 75 83 54 74 73 81 76 104 68 62 65 68 81 92 77 76 90 65 80 75 64 64 64 56 84 72 53 92 78 72 70 84 77 66 88 897 87 64 63 84 79 54 86 103 9746 3965.7800000000 133 9746 12748 94 3522.3400000000 4337.2100000000 814.8700000000 881 9884 1.0000000000 1 1 3965.7800000000 167.9468085106 94 100 167.9468085106 False False 138 195 192 175 170 135 145 142 121 190 197 149 113 124 201 148 215 230 193 154 128 145 168 177 120 228 140 109 174 140 186 178 122 170 213 131 124 244 171 167 159 166 176 253 203 121 103 181 224 136 181 199 188 208 176 181 195 169 198 236 231 134 205 133 177 193 111 151 149 136 156 123 182 110 118 141 146 200 201 110 129 127 247 204 251 300 183 153 156 150 157 172 120 116 9747 984.1200000000 134 9747 25 24 982.5900000000 985.6500000000 3.0600000000 1 7062 1.0000000000 1 7 984.1200000000 1154.2011149123 24 67 3411.9583333333 False False 1728 7874 2347 3853 2484 645 2483 2870 1957 494 2196 3506 2829 1546 2578 3754 2949 1740 2638 2667 8230 14397 1594 4528 9748 988.7800000000 134 9748 32 31 988.4400000000 989.5200000000 1.0800000000 1 9883 1.0000000000 1 1 988.7800000000 125.1290322580 31 100 125.1290322580 False False 100 97 125 114 157 69 84 113 83 126 171 154 110 78 156 144 75 185 111 129 116 144 217 148 105 68 183 100 91 179 147 9749 1014.6700000000 134 9749 67 61 1013.5500000000 1015.6000000000 2.0500000000 10 9882 1.0000000000 1 1 1014.6700000000 95.9344262295 61 100 95.9344262295 False False 70 96 77 72 83 82 100 64 68 119 79 130 88 64 58 70 149 83 97 93 152 97 78 153 78 122 111 60 144 131 78 99 83 119 63 74 65 153 79 71 100 111 67 151 117 114 147 95 74 109 90 78 59 92 138 103 84 73 74 68 156 9750 1017.5200000000 134 9750 10 10 1017.2000000000 1017.8800000000 0.6800000000 10 6866 0.5000000000 3 4 1017.5000000000 115.9435154886 10 80 108.1000000000 False False 162 60 85 67 82 164 67 56 269 69 9751 1025.9000000000 134 9751 19 18 1025.1400000000 1027.0100000000 1.8700000000 12 9881 1.0000000000 1 1 1025.9000000000 89.6666666666 18 67 89.6666666666 False False 95 80 116 135 111 75 80 74 133 101 80 60 89 66 61 84 103 71 9752 1030.9200000000 134 9752 99 94 1030.0400000000 1031.6300000000 1.5900000000 15 6 0.3750000000 7 8 1031.1200000000 123.0737709721 94 100 279.5638297872 False False 229 291 273 295 394 86 252 255 262 155 298 520 173 303 230 190 275 497 339 432 355 261 329 164 255 202 285 253 398 347 338 138 183 401 159 277 247 308 134 124 350 335 220 327 388 155 102 120 372 381 239 127 164 412 311 251 161 252 364 107 312 208 262 244 320 305 361 152 256 362 278 349 74 330 281 256 393 506 230 339 191 233 886 79 276 365 170 475 287 311 202 446 166 329 9753 1044.5300000000 134 9753 9 6 1043.7200000000 1044.7500000000 1.0300000000 20 9880 1.0000000000 1 1 1044.5300000000 73.5000000000 6 20 73.5000000000 False False 89 63 65 62 75 87 9754 1048.3300000000 134 9754 94 94 1047.0100000000 1051.0300000000 4.0200000000 20 8520 0.7500000000 1 4 1048.3400000000 337.1415561696 94 100 717.3723404255 False False 730 795 850 307 611 1084 1022 827 1210 838 531 285 674 1136 637 1129 1230 276 527 918 1025 678 731 642 421 745 676 257 666 538 880 901 799 301 610 746 432 698 799 774 297 1007 430 748 443 182 491 812 824 567 707 642 349 347 508 555 788 722 720 671 316 1124 326 1133 637 1113 913 763 798 861 1096 528 697 834 794 870 717 952 811 753 864 925 700 1156 1040 638 856 598 742 379 769 532 727 725 9755 1060.7000000000 134 9755 5 5 1060.6200000000 1061.0900000000 0.4700000000 21 29 4.8333333333 6 6 1061.2000000000 100.0000000000 5 100 444.6000000000 False False 404 444 465 304 606 9756 1065.1300000000 134 9756 38 35 1063.9200000000 1066.8700000000 2.9500000000 21 9879 1.0000000000 1 1 1065.1300000000 71.9428571428 35 100 71.9428571428 False False 67 67 83 61 88 68 57 54 82 88 70 119 69 79 57 66 55 67 73 70 63 77 58 66 84 60 64 71 59 95 63 126 72 55 65 9757 1075.2900000000 134 9757 43 38 1073.9400000000 1076.7800000000 2.8400000000 24 9878 1.0000000000 1 1 1075.2900000000 104.0526315789 38 67 104.0526315789 False False 133 114 75 59 137 68 64 94 101 138 110 98 73 56 159 101 210 62 146 90 88 136 139 72 168 54 129 125 112 148 136 72 66 63 60 68 88 142 9758 1084.6500000000 134 9758 95 89 1083.7300000000 1085.2200000000 1.4900000000 27 7172 1.0000000000 1 2 1084.6800000000 109.8608891298 89 100 211.2247191011 False False 223 233 201 245 206 229 196 306 237 232 318 268 144 243 137 146 262 326 272 200 127 273 227 317 94 262 199 201 158 126 283 128 193 236 152 225 193 351 245 187 101 298 323 172 94 124 226 246 124 276 325 300 334 279 143 162 61 285 162 292 123 159 104 264 83 217 267 241 250 98 248 191 181 111 118 133 189 217 311 204 189 213 285 166 210 97 340 244 218 9759 1089.3200000000 134 9759 118 94 1086.7300000000 1092.4800000000 5.7500000000 27 51 0.8333333333 1 6 1091.0100000000 758.8511810433 94 100 427.9574468085 False False 356 307 329 332 359 840 565 778 738 879 296 784 315 457 161 590 482 513 800 856 599 203 562 722 489 170 527 570 353 202 285 495 231 457 297 320 399 284 427 400 673 722 323 151 311 633 194 226 289 405 204 120 311 502 651 713 364 282 266 202 424 542 376 279 184 252 619 84 304 644 777 261 136 365 320 337 219 367 253 451 544 510 632 1101 777 248 426 404 340 256 160 761 344 260 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 9760 1103.6800000000 134 9760 94 94 1103.0200000000 1104.0800000000 1.0600000000 30 82 1.0000000000 10 28 1103.6900000000 577.3650939905 94 100 1772.9148936170 False False 1504 1651 949 1064 852 2601 1239 1102 2200 2389 1261 1256 685 2469 1380 3117 2483 1416 1219 2075 2400 1862 1447 1782 939 2842 1565 914 1197 1221 2581 2280 2926 807 2080 794 306 1744 1728 1528 459 2880 495 2231 1322 1729 1596 2265 3416 980 815 2362 1322 465 975 1312 1748 1531 1821 2965 902 1971 258 2318 2587 3077 2534 2726 1039 919 1649 1449 2336 1610 2763 1440 2764 4225 2974 3024 1694 1548 1692 3254 2581 1196 1836 483 1313 2248 2260 639 1009 3792 9761 1119.8000000000 134 9761 32 29 1118.8300000000 1120.7200000000 1.8900000000 34 9854 1.0000000000 1 1 1119.8000000000 97.7241379310 29 80 97.7241379310 False False 84 75 185 73 78 111 176 115 143 136 58 64 143 123 68 77 115 90 62 71 103 64 116 73 175 69 56 56 75 9762 1123.2700000000 134 9762 37 36 1121.5000000000 1125.7200000000 4.2200000000 34 6812 1.0000000000 1 2 1120.0800000000 103.9254108733 36 67 140.8333333333 False False 129 68 56 153 287 104 70 345 83 71 101 81 55 81 65 57 156 302 209 91 138 58 149 155 156 68 383 74 208 201 89 220 59 240 93 215 9763 1131.4000000000 134 9763 98 94 1129.9100000000 1133.1000000000 3.1900000000 36 6469 0.7500000000 10 20 1131.4700000000 355.8382739293 94 100 1115.7446808510 False False 1341 1258 1261 257 965 1622 842 316 389 1800 512 123 1537 930 1807 873 564 174 237 358 631 1649 1299 180 288 2769 2199 179 1068 1807 2494 2077 1041 205 1026 1922 272 1192 1001 976 222 676 301 2239 494 248 557 2423 1685 458 1760 1887 271 260 111 211 1656 1259 2138 2398 321 621 555 1967 1061 1423 1400 2268 2588 1017 290 889 2006 1114 804 1264 904 1199 1012 956 2339 1229 218 550 730 3606 1496 557 688 371 1708 176 625 4233 9764 1140.7500000000 134 9764 5 5 1140.1700000000 1141.3800000000 1.2100000000 38 106 1.0000000000 14 43 1140.7500000000 538.0206376909 5 100 2209.6000000000 False False 2648 1868 2207 611 3714 9765 1146.0800000000 134 9765 43 40 1144.4100000000 1147.0500000000 2.6400000000 40 9852 1.0000000000 1 1 1146.0800000000 85.7500000000 40 83 85.7500000000 False False 89 74 79 84 110 128 90 78 90 59 83 99 69 138 97 60 77 73 59 59 103 111 66 92 145 68 54 51 82 91 67 115 64 105 79 89 66 72 131 84 9766 1169.8600000000 134 9766 42 38 1168.8400000000 1171.2500000000 2.4100000000 46 7356 2.0000000000 1 1 1169.8600000000 89.6578947368 38 100 89.6578947368 False False 82 91 139 73 71 100 79 101 125 95 152 75 136 74 105 65 171 62 58 91 138 192 122 59 73 101 68 63 55 56 51 66 54 56 92 64 81 71 9767 1177.7400000000 134 9767 5 5 1177.1600000000 1178.5300000000 1.3700000000 49 9853 1.0000000000 1 1 1177.7400000000 66.2000000000 5 33 66.2000000000 False False 65 61 81 54 70 9768 1192.4800000000 134 9768 6 6 1192.2800000000 1192.7400000000 0.4600000000 52 161 0.4166666666 10 12 1192.3400000000 110.9651890283 6 33 83.3333333333 False False 154 58 79 86 58 65 9769 1197.3600000000 134 9769 94 94 1196.7900000000 1198.7300000000 1.9400000000 53 9468 1.0000000000 1 2 1197.3600000000 1108.3747331153 94 100 4555.9148936170 False False 5233 7238 5756 2184 1960 8742 3733 7627 8545 2165 4497 1958 3387 7718 2725 7141 6151 1919 4081 5747 6242 5974 4133 6811 4628 1817 1790 3385 3539 1762 4652 2418 7943 3479 4567 4835 5855 3914 8433 6427 3882 6269 3165 4382 4124 3380 4404 2246 5473 6854 2943 1843 2915 3900 3499 3710 7789 5632 5108 2023 2165 6931 4376 6362 3567 6256 5734 1753 2900 4212 7628 3193 1864 6396 5840 8734 5117 4348 3744 7065 2713 6642 2054 2911 8191 1850 5105 2796 4594 2837 4459 2865 3144 5258 9770 1206.1500000000 134 9770 71 66 1205.5300000000 1207.3500000000 1.8200000000 56 8802 1.0000000000 2 2 1206.1600000000 100.2292294078 66 83 97.3787878787 False False 68 60 87 113 65 59 169 81 67 175 64 165 80 101 112 99 92 90 100 109 81 106 56 146 62 70 59 75 108 112 63 125 118 91 71 124 111 69 97 110 120 88 64 90 81 59 139 120 74 108 71 80 104 130 142 130 61 185 96 68 119 76 119 126 60 107 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 9771 1236.6800000000 134 9771 94 94 1236.2000000000 1237.4500000000 1.2500000000 67 172 1.0000000000 20 26 1236.7100000000 215.4496956220 94 100 911.0531914893 False False 902 1087 664 703 653 1300 1202 1246 1255 1127 997 1236 675 1223 768 1277 1382 822 1266 1138 1006 792 1034 990 1270 972 707 1087 635 573 993 732 695 804 598 915 1001 622 1096 612 1208 1233 751 871 756 1194 717 913 800 800 658 597 848 1067 890 1295 1098 608 871 573 800 992 997 1102 543 1044 731 568 769 1104 1344 849 845 789 662 777 889 931 665 716 884 884 993 1413 1242 854 1101 770 565 664 669 1198 811 669 9772 1246.0200000000 134 9772 10 10 1245.6700000000 1246.4000000000 0.7300000000 68 9851 1.0000000000 1 1 1246.0200000000 71.0000000000 10 67 71.0000000000 False False 93 62 60 58 59 108 59 72 62 77 9773 1253.5800000000 134 9773 88 87 1252.9100000000 1254.3200000000 1.4100000000 71 187 1.0000000000 13 22 1253.6400000000 364.3904034591 87 100 1830.2183908046 False False 990 515 401 2571 2308 917 2252 2010 694 213 4519 4632 2140 1331 2192 420 672 3350 4222 1278 1454 686 2372 2682 3659 92 6117 773 1424 288 91 585 2758 285 869 1894 609 1841 472 4747 843 3469 485 2814 6643 4829 1011 2080 2186 3848 5678 3098 3903 538 1743 195 2823 1440 3490 246 326 425 649 1550 2895 1482 1926 631 393 594 377 806 180 788 1149 2153 237 1285 1253 1339 2768 755 4317 421 4605 2907 331 9774 1259.3600000000 134 9774 94 94 1259.0100000000 1259.6400000000 0.6300000000 72 5975 0.7586206896 16 29 1259.3800000000 592.0491829979 94 100 2007.1170212766 False False 1668 1895 1458 1231 1317 2731 2018 2350 2687 7822 1004 2319 1085 2556 1288 2454 2366 1620 1971 2790 2013 1522 1645 2203 1847 1916 3906 2137 1474 1089 2351 6330 1463 1688 1411 1821 1266 1440 1517 1359 2392 2649 1023 1765 1549 2262 1087 1475 2018 1720 1222 1393 1174 1666 1953 2156 2164 1263 1681 1424 1040 2362 1061 2273 1478 2112 2091 1445 1032 1916 2608 1476 1531 1871 1539 1639 1881 2543 1462 1859 4490 1893 1893 9100 2733 1115 1814 1573 1531 1266 1483 2346 1458 1691 9775 1263.1000000000 134 9775 86 86 1262.1100000000 1263.9400000000 1.8300000000 73 5351 6.0000000000 1 1 1263.1000000000 1704.5697674418 86 100 1704.5697674418 False False 2580 955 1078 432 736 2002 682 1646 1523 80 3925 1264 1343 2245 1149 585 692 811 2303 5444 1469 1417 1779 4472 1518 224 4840 972 390 880 2777 2110 289 985 1785 2445 1568 1009 3186 1257 1239 1161 1464 4549 5348 2514 1690 1146 708 4800 2634 2637 861 2335 387 418 1513 684 314 931 726 935 604 926 4987 669 1378 768 1556 1826 1337 267 1963 3868 595 283 2868 193 1518 1921 3371 4227 1027 3053 1038 509 9776 1290.7500000000 134 9776 81 66 1290.2200000000 1293.0900000000 2.8700000000 83 9861 1.0000000000 1 1 1290.7500000000 145.7424242424 66 100 145.7424242424 False False 100 80 97 73 81 263 126 151 180 130 82 66 102 149 303 137 127 121 176 413 76 260 69 81 285 113 202 84 105 68 498 126 241 278 306 107 54 103 68 99 275 233 273 96 74 96 102 218 108 65 68 216 55 70 79 65 70 130 73 118 59 228 79 174 343 72 9777 1296.2300000000 134 9777 35 30 1295.6700000000 1296.9900000000 1.3200000000 85 311 0.3928571428 11 28 1296.2800000000 503.7073536805 30 100 330.8333333333 False False 625 60 82 266 533 109 528 232 92 125 601 485 487 377 67 688 390 526 498 280 348 522 231 197 488 446 212 267 101 62 9778 1301.6500000000 134 9778 93 74 1300.4700000000 1302.4400000000 1.9700000000 89 361 5.0000000000 1 1 1301.6500000000 373.8648648648 74 100 373.8648648648 False False 93 78 373 94 156 203 102 98 5043 302 358 216 98 126 58 377 207 89 76 115 141 335 2833 220 107 77 89 2465 285 101 340 65 100 398 76 428 63 389 347 322 61 125 83 407 370 202 198 110 250 75 354 72 87 149 148 84 118 70 70 70 78 55 2043 83 152 3481 69 205 66 329 60 229 211 59 9779 1309.9000000000 134 9779 91 87 1309.4200000000 1310.3900000000 0.9700000000 90 282 4.0000000000 2 2 1309.9100000000 100.0000000000 87 100 196.0919540229 False False 297 287 213 227 88 301 112 246 367 285 68 179 62 183 107 370 397 155 108 353 392 117 184 154 104 204 91 296 77 177 166 258 136 223 455 120 218 186 172 100 307 94 77 120 87 132 199 74 161 112 148 126 257 86 209 198 354 213 270 170 179 281 67 97 413 111 263 295 323 260 127 161 352 78 301 131 232 400 76 267 94 192 69 91 103 131 337 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 9780 1320.2700000000 134 9780 88 88 1319.7800000000 1320.6000000000 0.8200000000 95 289 1.0000000000 11 24 1320.3000000000 311.6519492778 88 100 846.6250000000 False False 599 465 520 1362 842 1096 1059 1642 1331 360 1423 2078 829 425 705 1148 1464 1383 1524 704 1199 203 1227 1355 1115 348 1582 934 592 459 226 329 782 720 1410 858 377 964 418 1115 394 587 204 704 1975 1006 300 1175 510 1153 1974 861 910 488 993 773 1273 1239 1501 988 530 294 559 961 1198 751 918 683 464 515 358 347 558 616 295 627 923 388 664 418 838 882 379 1110 266 1112 650 1019 9781 1333.2500000000 134 9781 94 94 1332.8400000000 1333.9900000000 1.1500000000 102 9859 1.0000000000 2 2 1333.2600000000 100.0000000000 94 100 328.2978723404 False False 428 259 218 251 266 473 379 323 351 185 225 621 237 370 334 362 388 367 356 600 403 270 422 337 264 243 150 300 355 351 485 116 204 383 200 457 238 292 290 219 582 547 214 352 343 437 180 151 352 343 208 138 235 520 386 491 291 299 424 164 341 339 247 307 259 274 408 139 360 287 377 424 134 376 268 251 411 440 262 321 143 298 702 155 510 429 316 356 324 270 195 583 253 472 9782 1335.5900000000 134 9782 5 5 1335.4100000000 1336.0000000000 0.5900000000 103 9860 1.0000000000 1 1 1335.5900000000 364.4000000000 5 100 364.4000000000 False False 716 403 377 94 232 9783 1346.2700000000 134 9783 74 68 1345.8200000000 1346.7800000000 0.9600000000 110 387 0.5000000000 8 8 1346.3000000000 100.0000000000 68 100 169.7941176470 False False 107 228 465 129 299 394 383 109 92 148 333 141 142 59 127 161 94 63 84 323 241 97 154 65 305 113 96 64 136 94 147 82 84 179 93 68 294 94 171 164 70 146 104 132 121 93 639 74 195 264 143 355 729 199 142 133 111 114 88 121 73 66 171 123 110 79 218 111 9784 1351.0700000000 134 9784 53 50 1349.9700000000 1351.5400000000 1.5700000000 111 5318 0.7500000000 6 8 1351.0200000000 303.4679138518 50 100 195.3600000000 False False 87 227 92 209 58 61 685 295 405 179 210 142 106 128 162 303 98 148 86 212 69 93 74 246 217 75 214 411 813 151 308 357 192 169 277 214 459 130 66 115 62 96 125 152 63 144 67 333 108 75 9785 1371.1900000000 134 9785 24 22 1369.8900000000 1372.0900000000 2.2000000000 118 9857 1.0000000000 1 1 1371.1900000000 71.9545454545 22 50 71.9545454545 False False 56 58 55 85 74 52 78 61 131 57 57 71 64 65 60 58 101 64 87 68 59 122 9786 1376.0500000000 134 9786 45 36 1374.9000000000 1376.8700000000 1.9700000000 119 9858 1.0000000000 1 1 1376.0500000000 79.0000000000 36 100 79.0000000000 False False 61 73 68 50 132 62 146 58 64 59 76 56 94 94 58 65 87 55 57 60 100 88 84 141 136 77 98 89 62 56 53 75 90 93 62 65 9787 1391.1300000000 134 9787 79 73 1390.0900000000 1391.7500000000 1.6600000000 125 485 16.0000000000 1 1 1391.1300000000 198.9863013698 73 100 198.9863013698 False False 152 259 109 152 85 148 161 208 178 141 99 360 71 412 182 129 247 514 184 228 162 154 69 165 404 99 211 194 538 108 140 245 267 177 391 105 166 143 264 99 217 139 83 199 171 137 371 123 132 522 86 116 140 369 76 289 98 128 285 200 149 266 259 240 68 302 440 115 168 144 133 142 99 9788 1401.6800000000 134 9788 5 5 1401.4100000000 1402.1700000000 0.7600000000 128 9855 1.0000000000 1 1 1401.6800000000 69.4000000000 5 50 69.4000000000 False False 64 76 67 63 77 9789 1406.3800000000 134 9789 18 18 1406.0800000000 1406.9700000000 0.8900000000 130 451 0.5000000000 8 10 1406.3800000000 128.7896031987 18 100 82.7777777777 False False 60 70 57 183 56 150 67 85 71 62 51 145 69 67 68 69 70 90 9790 1411.8200000000 134 9790 72 72 1411.4100000000 1412.2500000000 0.8400000000 132 521 0.9130434782 22 23 1411.8800000000 105.1662630053 72 100 216.3333333333 False False 193 351 126 174 117 148 173 196 267 109 148 349 121 355 151 163 172 490 266 259 114 226 225 384 88 204 182 550 173 193 293 303 290 347 86 186 173 337 203 228 185 65 106 229 174 184 385 106 152 424 201 104 133 325 94 240 125 143 295 259 148 230 262 254 259 398 176 177 217 161 143 109 9791 1422.1300000000 134 9791 85 74 1421.2400000000 1423.2700000000 2.0300000000 136 9856 1.0000000000 1 2 1422.0200000000 104.2748862335 74 100 131.6216216216 False False 128 113 92 60 168 142 160 495 88 99 98 82 104 88 196 165 68 165 116 160 146 114 154 65 230 113 219 158 193 114 156 143 280 161 133 53 230 84 85 72 92 128 95 81 168 112 87 72 164 93 148 77 81 201 151 74 126 89 169 102 78 118 97 160 399 208 116 70 107 103 77 85 57 65 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 9792 1445.4800000000 134 9792 5 5 1445.2800000000 1445.7400000000 0.4600000000 144 497 0.8684210526 19 38 1445.6500000000 358.2249120346 5 100 983.4000000000 False False 559 251 220 3433 454 9793 1455.1600000000 134 9793 28 24 1454.4200000000 1455.6700000000 1.2500000000 149 9893 1.0000000000 1 2 1455.0800000000 104.5993716389 24 67 74.2500000000 False False 82 71 62 83 90 78 66 59 73 54 55 83 57 90 67 67 68 65 73 72 81 107 127 52 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 9794 1462.6600000000 134 9794 89 88 1461.5900000000 1464.1100000000 2.5200000000 150 549 0.8225806451 22 62 1462.7000000000 15637.9078490766 88 100 3618.8295454545 False False 571 1767 22192 7352 7298 26755 205 1608 25917 374 1885 4671 238 912 11528 241 4709 6062 324 668 3366 685 1343 2073 12183 275 2137 2840 144 6666 237 800 6924 122 4719 4856 453 636 1881 10957 2074 5152 476 6250 2439 1532 553 1140 5960 4272 2744 282 276 2390 652 174 5133 3916 5593 542 10871 383 2035 176 8541 946 8840 17645 2234 1378 636 661 111 1309 337 704 220 369 923 153 1979 300 484 1261 450 336 14870 181 9795 1466.1800000000 134 9795 32 31 1465.8200000000 1466.6300000000 0.8100000000 151 536 0.2105263157 11 19 1466.1900000000 205.6424879665 31 100 127.4838709677 False False 129 155 94 72 75 94 85 77 60 268 83 108 100 57 67 131 118 87 62 80 97 113 176 182 143 127 670 140 130 90 82 9796 1477.2700000000 134 9796 88 88 1476.6700000000 1478.1700000000 1.5000000000 156 736 0.8803418803 14 117 1477.3100000000 5000.3094538597 88 100 12573.9659090909 False False 29343 16181 15662 7868 3199 32313 666 15907 23923 5254 10017 3696 2419 36750 3170 14456 13884 3837 7965 36269 15755 28029 10694 10178 5228 3266 10967 15394 781 13302 3294 16573 8790 7396 20989 9807 24488 15252 11617 6676 14998 4160 16620 7399 11929 5511 27972 12330 2033 3935 18516 8967 7431 14737 8906 8576 5036 15373 5795 10004 10926 12873 14986 765 3164 38979 4882 22815 13160 20564 19685 22990 5776 23700 3343 28676 887 5370 33678 472 16971 6779 23586 8867 13717 4515 3497 9403 9797 1482.7700000000 134 9797 5 5 1482.6600000000 1482.8300000000 0.1700000000 158 795 0.7058823529 20 34 1482.7800000000 391.1426869271 5 100 488.6000000000 False False 565 435 334 457 652 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 9798 1490.7000000000 134 9798 10 10 1490.2100000000 1491.3300000000 1.1200000000 160 6823 1.0000000000 5 5 1490.6900000000 100.0000000000 10 100 79.7000000000 False False 53 99 81 94 132 58 72 84 65 59 9799 1502.5200000000 134 9799 8 8 1502.1100000000 1502.8300000000 0.7200000000 162 6506 2.0000000000 1 1 1502.5200000000 102.1250000000 8 67 102.1250000000 False False 96 88 110 76 73 159 105 110 9800 1509.2200000000 134 9800 26 25 1508.2800000000 1509.7300000000 1.4500000000 165 627 0.5384615384 19 26 1509.3400000000 354.0918453004 25 100 196.2800000000 False False 68 182 239 91 172 53 80 485 62 167 70 74 267 246 313 366 137 232 293 70 352 100 230 318 240 9801 1513.7800000000 134 9801 5 5 1513.5300000000 1514.1000000000 0.5700000000 166 660 0.7551020408 31 49 1513.8300000000 226.9627304122 5 100 625.0000000000 False False 1184 1074 320 207 340 9802 1523.0200000000 134 9802 119 86 1521.4200000000 1524.9100000000 3.4900000000 170 711 14.0000000000 1 1 1523.0200000000 353.5348837209 86 100 353.5348837209 False False 209 136 222 96 171 275 149 77 161 6549 347 86 71 140 65 139 84 96 147 157 103 278 157 298 206 2799 336 187 95 116 2194 147 224 140 163 170 112 262 138 233 150 175 88 207 219 199 115 266 88 77 273 237 201 106 148 68 90 106 61 125 66 181 68 70 311 241 73 120 83 301 82 121 1810 193 77 4341 156 67 138 104 247 174 68 172 229 177 9803 1528.2400000000 134 9803 84 83 1527.9000000000 1528.7800000000 0.8800000000 171 859 0.4705882352 12 17 1528.3600000000 181.7379049354 83 100 400.4457831325 False False 521 582 250 379 183 548 122 517 631 460 350 252 420 215 309 471 273 410 733 680 246 389 389 703 601 438 76 166 335 669 182 510 564 370 367 441 1025 664 361 204 623 761 432 330 328 115 310 793 328 389 519 265 242 314 719 385 221 248 225 648 110 228 807 197 537 547 417 332 395 118 552 545 69 757 51 458 245 340 322 212 360 201 236 9804 1545.1500000000 134 9804 86 84 1544.7400000000 1545.4400000000 0.7000000000 179 892 1.0000000000 31 32 1545.1800000000 109.4653697714 84 100 295.4523809523 False False 415 418 150 263 118 269 282 414 1151 118 184 122 171 167 318 287 226 220 479 386 95 232 229 259 932 161 341 181 613 365 345 243 272 231 263 271 236 365 349 207 110 333 134 187 271 62 168 183 197 234 248 108 222 197 330 253 185 257 172 340 138 720 82 415 437 343 409 269 106 762 806 490 77 1205 533 71 131 151 280 122 130 210 155 237 9805 1554.1500000000 134 9805 91 83 1553.5600000000 1554.7900000000 1.2300000000 184 821 0.8333333333 2 6 1554.1600000000 111.7727287889 83 100 182.6867469879 False False 162 135 82 319 120 75 162 166 55 236 307 123 202 88 76 202 426 248 212 221 135 268 114 216 116 240 195 100 166 78 358 244 127 187 143 99 299 204 199 186 424 148 134 216 226 107 195 428 215 240 136 193 91 193 118 297 81 195 177 233 65 126 174 126 158 257 123 152 285 56 211 82 137 132 194 75 268 195 396 115 311 74 113 9806 1562.8200000000 134 9806 41 33 1562.3000000000 1563.5100000000 1.2100000000 187 6691 0.2413793103 20 29 1562.8700000000 222.6434820358 33 100 106.3030303030 False False 147 82 251 63 100 88 141 76 77 69 108 72 78 110 74 136 65 119 84 130 218 72 54 76 67 279 132 59 79 62 65 83 192 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 9807 1568.0200000000 134 9807 36 34 1567.6700000000 1568.5300000000 0.8600000000 189 836 0.1351351351 14 37 1568.1200000000 400.6781637919 34 100 195.6764705882 False False 267 216 154 209 392 99 295 143 199 126 294 217 84 259 100 114 267 89 306 234 129 451 120 221 64 309 155 143 102 205 105 90 126 369 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 9808 1571.5100000000 134 9808 85 85 1570.5500000000 1571.8300000000 1.2800000000 191 1052 0.9019607843 24 51 1571.5100000000 463.2796137889 85 100 1251.4588235294 False False 630 844 1825 901 1891 2332 249 2015 3601 2843 1277 1039 2014 530 1648 391 925 4165 1582 801 516 2059 1970 1433 1377 1951 592 98 1088 1510 484 1501 138 516 1587 614 751 546 2067 676 1304 302 1184 1950 1339 342 1440 2172 761 2001 3512 2740 677 776 87 766 819 1064 138 1012 256 606 264 2006 2018 1285 2147 601 535 570 323 890 1189 1465 173 2309 976 85 649 2898 936 864 292 3271 2403 9809 1583.5700000000 134 9809 28 26 1583.3100000000 1583.9600000000 0.6500000000 197 1035 1.7500000000 3 8 1583.5700000000 166.9713349655 26 100 192.6538461538 False False 208 200 193 106 140 274 73 252 242 106 124 340 156 222 363 204 164 235 168 328 188 208 118 157 158 82 9810 1601.6400000000 134 9810 79 69 1599.8500000000 1603.3900000000 3.5400000000 206 933 0.2500000000 5 24 1601.6000000000 1421.2642741112 69 100 472.4927536231 False False 210 117 155 109 317 254 1274 63 1277 474 79 1645 165 137 159 222 631 1457 286 1694 114 110 572 143 631 109 344 155 2184 142 415 109 794 2103 1250 178 123 90 2101 991 2158 147 200 97 68 189 92 77 133 173 632 77 111 120 73 147 86 259 241 352 362 104 127 690 126 1005 76 1186 111 9811 1613.1600000000 134 9811 76 69 1611.7300000000 1614.3300000000 2.6000000000 210 1001 4.0000000000 1 1 1613.1600000000 472.3768115942 69 100 472.3768115942 False False 893 144 224 153 69 205 103 696 1012 253 324 171 1620 1247 60 236 398 87 970 836 181 133 621 166 396 913 595 277 116 864 901 118 931 960 1041 216 90 101 84 1172 1397 1409 209 210 134 163 335 144 211 65 1537 185 100 91 152 90 75 1155 113 59 138 144 1217 686 1068 96 1528 148 158 9812 1615.8400000000 134 9812 5 5 1615.7900000000 1615.9900000000 0.2000000000 212 7282 0.4444444444 2 9 1615.9300000000 371.9587355437 5 100 563.0000000000 False False 757 622 451 246 739 9813 1619.0800000000 134 9813 24 20 1618.6400000000 1619.8400000000 1.2000000000 215 9898 1.0000000000 1 1 1619.0800000000 82.3500000000 20 100 82.3500000000 False False 89 99 66 99 98 69 70 62 129 62 89 73 103 68 75 86 84 66 71 89 9814 1629.0300000000 134 9814 53 51 1628.2100000000 1629.9900000000 1.7800000000 220 1259 0.8400000000 33 125 1629.1000000000 4307.0954624690 51 100 4395.9215686274 False False 6640 146 1410 1218 102 9154 9980 5196 1216 12737 11430 3925 259 1013 12469 616 111 288 1061 5131 413 2359 14526 7435 3277 537 14508 9946 9495 228 1194 1045 126 979 14539 114 839 228 3484 678 876 11186 642 358 627 9478 5900 5322 2582 15396 1773 9815 1632.4600000000 134 9815 20 18 1631.9000000000 1633.6200000000 1.7200000000 221 6220 0.3333333333 4 6 1632.4600000000 117.3939330137 18 100 350.1666666666 False False 52 2262 69 622 81 59 629 89 65 54 59 74 59 74 61 58 577 1359 9816 1641.7400000000 134 9816 8 7 1641.0700000000 1642.3200000000 1.2500000000 227 9894 1.0000000000 1 1 1641.7400000000 71.5714285714 7 50 71.5714285714 False False 66 73 68 66 73 100 55 9817 1645.4400000000 134 9817 66 62 1644.7900000000 1645.9100000000 1.1200000000 228 1372 4.0000000000 1 2 1645.4300000000 113.6097976466 62 100 608.3064516129 False False 124 144 542 70 10771 262 252 604 101 64 226 303 314 70 113 111 105 62 405 2376 175 122 3125 184 184 356 94 61 83 241 267 88 576 170 424 70 55 66 843 261 260 212 189 102 906 76 1028 84 76 143 66 95 2178 106 6563 87 294 113 146 94 318 115 9818 1663.6800000000 134 9818 5 5 1663.5700000000 1664.0000000000 0.4300000000 236 1145 0.7777777777 24 63 1663.6800000000 1738.7636356968 5 100 2799.6000000000 False False 3582 2258 1663 2792 3703 9819 1666.7900000000 134 9819 71 69 1665.7900000000 1669.4200000000 3.6300000000 236 1137 0.5625000000 27 48 1666.8900000000 4830.8881721801 69 100 2181.4782608695 False False 668 459 73 153 135 131 215 649 7656 11050 800 593 4555 204 223 894 1178 1403 7244 11930 281 90 248 2185 589 5032 282 1117 665 5924 100 4880 383 4216 12396 12908 664 438 252 83 10774 3619 9783 592 1113 84 62 185 328 272 748 67 764 299 484 296 135 86 207 1013 357 415 461 2871 293 7253 372 4271 372 9820 1683.1200000000 134 9820 38 34 1682.6600000000 1683.7800000000 1.1200000000 242 9897 1.0000000000 1 1 1683.1200000000 86.0294117647 34 83 86.0294117647 False False 75 56 68 66 95 67 95 85 68 81 107 132 64 166 58 127 59 102 89 64 149 66 68 69 56 96 104 122 62 95 57 90 70 97 9821 1692.1000000000 134 9821 19 17 1691.2400000000 1692.6100000000 1.3700000000 244 9896 1.0000000000 1 1 1692.1000000000 100.2941176470 17 100 100.2941176470 False False 66 99 149 50 63 65 115 76 120 63 124 146 62 94 95 127 191 9822 1700.6500000000 134 9822 49 45 1699.9600000000 1701.4400000000 1.4800000000 248 1576 4.0000000000 1 1 1700.6500000000 146.2000000000 45 100 146.2000000000 False False 63 63 111 715 54 82 67 59 73 89 648 148 57 447 70 82 56 53 70 63 56 119 83 104 75 87 84 69 58 65 92 212 85 101 61 64 481 68 188 769 160 83 142 69 134 9823 1706.6900000000 134 9823 27 27 1706.2600000000 1707.0100000000 0.7500000000 250 9895 1.0000000000 1 1 1706.6900000000 123.4444444444 27 100 123.4444444444 False False 74 145 123 71 234 67 82 134 121 69 56 92 67 75 209 118 120 214 198 79 109 69 183 78 167 278 101 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 9824 1709.8600000000 134 9824 94 93 1709.4300000000 1710.5300000000 1.1000000000 251 1469 0.9791666666 29 48 1709.8600000000 322.0849030899 93 100 809.6666666666 False True 660 958 886 830 685 1153 1333 1201 1403 276 1067 1374 1018 707 628 347 539 1075 1481 1484 1018 513 1130 1108 1176 182 198 1428 801 820 424 139 666 1003 630 798 1045 647 663 751 1641 663 926 273 766 1634 1066 113 465 1007 693 111 939 1490 1108 886 878 730 528 859 1009 1045 507 552 302 652 111 991 948 1712 396 56 1007 811 640 617 458 224 946 201 1303 1042 262 1180 620 837 1069 826 679 333 1523 810 609 9825 1713.4800000000 134 9825 5 5 1713.4000000000 1713.6700000000 0.2700000000 252 1495 0.8181818181 28 33 1713.5800000000 253.2082754141 5 100 319.6000000000 False False 371 287 219 287 434 9826 1718.0700000000 134 9826 31 26 1717.7000000000 1718.5100000000 0.8100000000 254 9890 1.0000000000 1 1 1718.0700000000 112.4615384615 26 100 112.4615384615 False False 81 67 84 120 83 100 213 96 123 146 96 79 135 88 60 73 76 62 128 178 98 58 149 118 147 266 9827 1722.6800000000 134 9827 60 54 1721.6900000000 1723.3800000000 1.6900000000 256 1397 0.4000000000 48 75 1722.5800000000 2143.6123867637 54 100 329.5000000000 False False 82 77 57 151 89 4084 56 175 110 126 88 216 58 86 236 1924 122 82 1476 143 108 107 87 68 243 79 127 369 95 53 115 82 149 244 366 77 96 78 87 85 96 92 130 62 53 86 1170 113 3042 93 173 276 135 119 9828 1726.7400000000 134 9828 24 23 1726.2000000000 1727.4500000000 1.2500000000 257 7093 1.0000000000 1 2 1726.7300000000 125.7540434720 23 83 94.6956521739 False False 108 119 108 125 73 91 70 99 85 50 69 97 115 73 119 103 93 85 62 91 119 131 93 9829 1734.4100000000 134 9829 5 5 1733.7200000000 1734.4500000000 0.7300000000 259 1806 0.3157894736 10 19 1734.4200000000 396.3602379207 5 100 610.4000000000 False False 1371 419 372 205 685 9830 1738.5000000000 134 9830 66 55 1737.5300000000 1739.9000000000 2.3700000000 260 9891 1.0000000000 1 1 1738.5000000000 99.0545454545 55 100 99.0545454545 False False 77 74 67 113 90 106 145 158 136 119 199 103 97 61 127 105 117 86 124 93 67 78 69 63 154 126 69 146 62 59 68 65 70 152 136 124 60 65 86 124 76 118 76 63 63 73 95 99 70 113 91 157 59 196 59 9831 1747.8100000000 134 9831 94 86 1747.1300000000 1749.5900000000 2.4600000000 265 1745 3.0000000000 1 1 1747.8100000000 267.5232558139 86 100 267.5232558139 False False 241 236 70 135 137 203 375 331 181 446 67 230 476 130 353 284 156 212 579 237 187 79 277 258 523 511 433 142 162 115 331 85 362 170 226 335 108 281 236 570 260 369 752 253 143 125 178 313 192 517 632 727 217 250 207 115 152 275 168 111 74 336 221 397 271 123 195 248 154 98 97 142 128 375 166 304 651 154 219 159 379 166 152 724 386 262 9832 1754.9100000000 134 9832 97 82 1754.0400000000 1756.3400000000 2.3000000000 269 1693 1.0000000000 2 2 1754.8800000000 100.0000000000 82 100 169.4512195121 False False 316 187 116 79 139 241 446 97 203 69 63 121 157 170 401 126 66 140 233 93 130 90 126 109 97 251 129 111 144 90 179 93 206 167 143 142 266 111 90 284 96 150 156 145 96 69 131 162 401 175 91 218 101 68 202 182 119 255 401 146 219 231 53 184 201 178 104 124 212 144 183 500 174 313 84 160 140 117 95 167 169 358 9833 1758.4300000000 134 9833 23 21 1758.0200000000 1759.0600000000 1.0400000000 270 9886 1.0000000000 1 1 1758.4300000000 119.6190476190 21 100 119.6190476190 False False 81 94 176 222 104 63 104 152 64 126 64 160 74 75 212 115 94 82 89 137 224 9834 1765.5800000000 134 9834 11 11 1765.0500000000 1766.0900000000 1.0400000000 272 9887 1.0000000000 1 1 1765.5800000000 68.0000000000 11 50 68.0000000000 False False 60 82 54 86 72 73 62 69 53 72 65 9835 1767.1200000000 134 9835 8 7 1766.9300000000 1767.7300000000 0.8000000000 272 9888 1.0000000000 1 1 1767.1200000000 114.5714285714 7 50 114.5714285714 False False 67 200 58 204 103 83 87 9836 1769.9800000000 134 9836 18 15 1769.1800000000 1770.4700000000 1.2900000000 273 9889 1.0000000000 1 1 1769.9800000000 111.2000000000 15 83 111.2000000000 False False 75 104 168 56 104 52 101 77 79 86 174 94 125 157 216 9837 1776.8600000000 134 9837 56 45 1775.4400000000 1777.7300000000 2.2900000000 276 1622 1.4285714285 5 7 1776.7300000000 362.4839894392 45 100 249.9777777777 False False 64 76 55 123 101 1996 129 84 82 116 60 70 64 150 1270 91 860 139 68 86 75 164 94 103 189 94 113 109 163 70 82 72 90 117 79 1358 152 1757 82 56 123 60 144 118 101 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 9838 1785.0600000000 134 9838 8 8 1784.8100000000 1785.7200000000 0.9100000000 278 1664 0.2777777777 20 36 1785.2200000000 176.5792462069 8 67 123.5000000000 False False 66 108 234 68 195 113 96 108 9839 1791.0900000000 134 9839 101 75 1789.7100000000 1793.6900000000 3.9800000000 280 2178 2.0000000000 18 23 1791.2200000000 4055.1988569478 75 100 806.1866666666 False False 105 71 126 84 97 273 66 335 13872 345 67 72 167 105 250 77 80 125 69 61 8641 118 104 77 180 8230 83 128 56 129 164 142 76 79 148 418 290 100 78 105 81 172 126 99 88 75 117 84 80 158 63 103 118 77 92 217 110 99 79 85 94 118 7831 63 13403 140 76 53 55 67 245 86 78 133 106 9840 1800.2200000000 134 9840 5 5 1799.9000000000 1800.2200000000 0.3200000000 283 2160 2.1666666666 4 6 1800.1600000000 172.4473652711 5 67 258.0000000000 False False 292 118 477 238 165 9841 1804.5700000000 134 9841 88 88 1802.9000000000 1805.9700000000 3.0700000000 284 2051 0.8278688524 29 122 1804.6200000000 2833.2848469008 88 100 9011.9204545454 False False 16586 17183 7042 18562 3426 13859 1794 5690 11335 2608 3167 14403 1709 9501 2661 10635 20525 16216 2729 20784 17933 9188 8125 3557 6042 1980 2627 14614 2393 7357 1872 14352 7930 8538 20119 8183 12800 5208 14811 6823 18216 3612 5463 7788 4768 2313 8602 6356 3049 14963 5756 2150 2744 18620 5044 9011 16977 18644 15455 8434 4121 7117 16437 1540 3165 21175 3008 13083 17127 13116 10077 7627 5284 15026 1415 18135 3062 3485 19977 1013 16309 2349 13932 2650 5658 1861 2665 9803 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 9842 1813.6300000000 134 9842 88 88 1811.9800000000 1814.2600000000 2.2800000000 287 1851 0.5865384615 13 104 1813.6900000000 3985.7788095182 88 100 28137.1477272727 False False 21859 15564 14963 48946 49945 26801 48821 31619 29543 133 33900 46434 34869 24173 47490 2458 36582 47733 33115 37518 44790 18915 34458 32256 32263 168 32163 33688 45890 11097 109 19752 34426 1601 48027 46530 13447 34443 15385 32530 18997 34252 10829 36704 32582 32568 21607 37467 48097 53478 31505 31770 31522 19845 44189 1600 51231 44005 43866 2023 7043 8968 19523 53569 47135 35773 47403 18326 15534 23574 15084 17130 908 18832 67 23240 53070 122 24734 46094 37428 33330 23116 34217 12364 30704 34614 1626 9843 1817.5700000000 134 9843 13 13 1817.0200000000 1818.5500000000 1.5300000000 287 1856 0.3823529411 14 68 1817.5300000000 5198.9433534199 13 67 21313.3846153846 False False 18343 23140 15469 4838 27763 25433 31528 22061 28342 26295 28671 62 25129 9844 1825.1800000000 134 9844 11 11 1824.5100000000 1825.8100000000 1.3000000000 291 6455 2.0000000000 1 1 1825.1800000000 89.6363636363 11 33 89.6363636363 False False 85 57 64 90 80 60 210 57 149 84 50 9845 1835.5600000000 134 9845 6 6 1835.3700000000 1835.6800000000 0.3100000000 294 1829 0.7282608695 33 92 1835.6200000000 351.9322256219 6 100 1043.6666666666 False False 2427 961 819 53 331 1671 9846 1840.0900000000 134 9846 93 84 1838.9100000000 1841.0800000000 2.1700000000 296 2590 0.6976744186 38 43 1840.8200000000 565.5537219517 84 100 336.0595238095 False False 116 161 212 243 135 216 369 333 219 4426 112 367 313 166 108 118 227 255 292 264 257 96 172 192 341 1536 363 266 195 109 1351 103 315 171 335 505 130 126 169 872 93 373 69 195 197 112 52 236 162 123 496 367 220 198 110 168 218 313 591 126 58 135 222 229 330 69 169 78 138 60 106 549 203 195 2852 245 119 324 421 135 60 589 169 99 9847 1850.9400000000 134 9847 88 88 1850.5100000000 1851.8600000000 1.3500000000 301 2495 0.4640000000 21 125 1851.0500000000 16743.4589939510 88 100 2747.1931818181 False False 3710 771 367 314 435 1266 339 1407 567 3700 593 111 4332 660 615 410 124 121 12431 7070 164 569 1705 872 5675 3173 3983 152 137 763 1935 290 20219 337 184 17449 2767 963 418 20757 451 13913 258 15932 1228 617 437 1428 323 106 3425 14137 7874 620 828 560 157 215 607 467 327 201 616 325 534 10734 218 900 464 666 566 311 212 900 2624 4576 333 4757 885 107 122 9476 3303 362 334 11554 605 303 9848 1856.4600000000 134 9848 56 55 1855.7400000000 1857.1400000000 1.4000000000 303 9892 1.0000000000 1 1 1856.4600000000 113.8181818181 55 100 113.8181818181 False False 98 125 62 55 120 106 199 202 83 71 83 60 184 160 81 135 122 156 106 185 109 95 80 74 98 97 84 53 255 193 79 135 246 161 136 75 85 141 116 168 90 99 102 85 53 83 72 118 55 113 85 97 178 92 65 9849 1860.4000000000 134 9849 81 80 1859.8500000000 1861.1400000000 1.2900000000 304 2403 14.6000000000 3 5 1860.4500000000 6803.1502132356 80 100 1780.3125000000 False False 2240 385 139 194 247 671 187 701 193 2217 282 76 2564 341 348 172 8051 3959 85 279 1071 513 3673 1697 2254 97 481 1072 88 12553 185 10637 1653 573 204 12309 175 8414 126 10541 722 362 252 709 145 1908 8224 5424 280 458 288 86 256 229 158 88 274 173 280 6472 179 422 157 282 233 164 99 439 1402 2552 183 2398 395 5603 1890 175 158 6824 291 144 9850 1865.9800000000 134 9850 14 11 1865.4900000000 1866.8100000000 1.3200000000 305 2332 13.5714285714 1 7 1865.9800000000 1166.4495728846 11 100 9937.3636363636 False False 56 82 25791 22122 13176 63 64 83 79 17856 29939 9851 1871.2100000000 134 9851 17 16 1870.8500000000 1872.2300000000 1.3800000000 307 2296 38.0000000000 1 1 1871.2100000000 617.0625000000 16 100 617.0625000000 False False 2233 71 63 1551 1165 92 83 70 61 139 81 56 1716 2328 68 96 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 9852 1876.7600000000 134 9852 88 87 1874.9200000000 1877.5900000000 2.6700000000 308 3174 0.7454545454 27 55 1876.8000000000 10130.8685690403 87 100 1658.9195402298 False False 1346 437 331 240 390 786 643 1021 443 5399 454 76 2332 255 371 255 76 124 5632 3466 111 240 686 782 2766 3590 2253 81 349 393 2454 297 11469 452 130 9837 1212 441 179 11721 183 8185 81 7083 787 459 167 1140 258 1831 6614 2629 217 523 474 110 108 430 420 232 86 200 694 404 6582 122 593 256 287 322 111 152 873 3566 2592 622 5880 497 327 80 5298 1715 503 186 5927 474 526 9853 1881.7300000000 134 9853 75 75 1881.3800000000 1882.1400000000 0.7600000000 311 3064 0.4814814814 11 81 1881.8200000000 9563.9035355120 75 100 1906.0133333333 False False 5663 267 263 193 172 530 141 1482 745 1297 415 5152 578 325 297 330 11513 8841 341 440 1900 1353 3431 1765 223 272 450 783 677 590 4400 1266 388 2080 292 489 265 668 2152 1427 462 1080 250 143 1906 10602 11236 471 832 328 358 290 353 303 377 89 825 10554 333 420 352 860 347 395 804 6984 79 988 452 8102 4776 1176 289 11644 635 9854 1883.9700000000 134 9854 12 12 1883.2900000000 1884.0000000000 0.7100000000 311 3067 1.0000000000 16 23 1883.7700000000 2187.3773164615 12 100 315.7500000000 False False 711 274 493 320 60 177 173 88 517 73 692 211 9855 1893.6000000000 134 9855 44 42 1893.1300000000 1894.2400000000 1.1100000000 313 3311 0.9090909090 6 11 1893.6300000000 527.5702780749 42 100 208.9047619047 False False 653 184 217 90 63 264 270 231 147 227 124 79 343 88 138 334 170 52 212 94 195 1248 63 78 308 998 99 119 125 109 233 95 68 61 65 124 148 179 131 161 61 126 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 9856 1897.2500000000 134 9856 44 42 1896.5300000000 1897.6400000000 1.1100000000 314 3345 0.5263157894 14 38 1897.2500000000 1237.9688660056 42 100 444.7380952380 False False 182 70 74 68 132 772 345 873 568 60 78 395 492 316 349 1582 93 1358 159 1600 1185 863 143 264 965 309 69 86 64 117 1033 88 130 507 454 82 759 71 747 289 819 69 9857 1901.8700000000 134 9857 53 40 1900.7600000000 1906.2800000000 5.5200000000 314 9903 1.0000000000 1 1 1901.8700000000 98.9750000000 40 100 98.9750000000 False False 73 115 75 90 153 79 180 57 66 68 83 132 92 122 72 98 73 71 115 59 70 84 71 185 83 196 61 55 92 123 75 83 94 234 94 132 65 175 58 56 9858 1914.6900000000 134 9858 57 50 1913.7600000000 1917.7000000000 3.9400000000 316 2693 0.3076923076 11 13 1914.9400000000 100.0000000000 50 100 156.7400000000 False False 82 67 84 167 59 793 80 396 142 113 93 99 139 169 112 437 79 341 113 66 112 57 177 101 104 107 63 140 72 279 80 111 88 80 165 70 387 104 93 55 70 80 396 71 704 126 68 68 106 72 9859 1920.8500000000 134 9859 32 31 1920.2200000000 1921.3600000000 1.1400000000 316 2677 0.3111111111 4 45 1920.8000000000 336.3542307977 31 100 160.6129032258 False False 275 93 93 75 113 201 88 54 148 83 79 230 134 153 128 187 113 769 58 62 65 200 844 52 81 61 119 76 138 61 146 9860 1927.7300000000 134 9860 19 19 1927.2400000000 1928.9300000000 1.6900000000 322 2792 1.5000000000 5 6 1927.8000000000 100.0000000000 19 83 139.8947368421 False False 225 78 68 110 79 80 64 117 113 68 89 94 490 106 559 77 94 65 82 9861 1932.6500000000 134 9861 63 54 1931.7000000000 1933.3400000000 1.6400000000 323 2978 2.0000000000 1 1 1932.6500000000 115.4074074074 54 100 115.4074074074 False False 148 103 100 62 294 101 98 122 119 101 120 111 78 64 139 70 72 85 118 139 69 94 117 177 140 76 116 84 245 86 106 147 150 154 144 165 101 175 64 85 156 95 65 163 104 99 68 69 61 155 134 99 144 81 9862 1940.1300000000 134 9862 88 88 1939.5200000000 1940.7500000000 1.2300000000 326 2838 13.5000000000 1 4 1940.2000000000 1552.5911296474 88 100 7018.3295454545 False False 2323 1968 2064 12162 5462 5049 7200 10818 3370 847 12865 12413 6371 3527 7213 972 2313 14472 15715 4298 3282 3251 11876 9997 17405 934 20078 2430 3226 2034 250 2062 21870 514 4042 17884 1654 10700 1923 32325 1583 15573 1733 19509 21513 14115 3936 13707 7208 7834 21527 12548 14029 2136 9372 610 8124 3222 16547 924 879 1216 2073 3828 8785 3737 7170 2422 1999 5771 1954 2213 254 5050 248 2688 6556 834 4882 2685 3436 10144 2835 11907 2335 16413 9932 458 9863 1946.5800000000 134 9863 42 40 1944.0500000000 1947.3000000000 3.2500000000 327 3004 0.2692307692 4 26 1946.5800000000 552.1059122861 40 100 248.2500000000 False False 505 370 547 1031 105 145 522 151 60 328 108 178 236 132 192 69 103 88 85 662 433 65 67 761 75 130 464 284 263 79 104 102 139 62 103 222 393 165 346 56 9864 1950.0700000000 134 9864 9 7 1949.1100000000 1950.4200000000 1.3100000000 328 9906 1.0000000000 1 1 1950.0700000000 87.1428571428 7 17 87.1428571428 False False 62 105 51 91 80 156 65 9865 1954.4300000000 134 9865 7 7 1953.9200000000 1955.6000000000 1.6800000000 330 3691 6.6666666666 1 3 1954.4300000000 155.2701739331 7 83 212.2857142857 False False 152 433 61 208 368 191 73 9866 1959.8600000000 134 9866 86 83 1959.1400000000 1960.3400000000 1.2000000000 332 5953 4.0000000000 1 1 1959.8600000000 233.9638554216 83 100 233.9638554216 False False 189 90 172 392 158 479 105 134 229 380 705 142 142 178 260 116 336 166 753 104 253 99 298 200 244 153 153 159 302 121 236 131 378 88 167 391 97 143 225 79 127 226 1105 644 274 158 185 291 138 122 607 225 138 85 235 232 163 69 224 207 133 177 167 128 338 289 113 357 245 260 213 57 71 255 210 108 241 87 769 126 146 217 110 9867 1965.1400000000 134 9867 39 29 1963.8900000000 1967.8100000000 3.9200000000 334 9905 1.0000000000 1 2 1966.5400000000 106.2580151889 29 83 81.1379310344 False False 103 83 70 116 64 125 69 73 75 99 55 109 71 65 57 120 73 74 80 76 70 54 94 87 59 55 99 86 92 9868 1973.0700000000 134 9868 5 5 1972.5700000000 1973.9200000000 1.3500000000 335 9904 1.0000000000 1 2 1972.9000000000 102.4146123775 5 60 85.0000000000 False False 66 65 122 102 70 9869 1978.6200000000 134 9869 85 75 1977.9100000000 1979.3700000000 1.4600000000 336 3718 0.1333333333 1 30 1978.5000000000 391.1255961643 75 100 151.8933333333 False False 96 143 103 196 137 100 302 152 162 258 116 62 87 119 221 209 200 277 52 225 166 310 181 199 65 81 81 309 62 201 250 83 102 123 490 127 243 66 254 184 77 67 144 91 145 197 188 179 149 116 62 143 279 225 73 94 126 78 113 188 123 127 112 84 62 129 119 70 181 201 168 78 75 233 102 9870 1984.1200000000 134 9870 5 5 1983.9200000000 1984.2500000000 0.3300000000 338 3740 0.9551282051 40 156 1984.1200000000 2053.3205920249 5 100 2914.2000000000 False False 3920 2798 1779 1849 4225 9871 1987.3500000000 134 9871 63 63 1986.6400000000 1987.9600000000 1.3200000000 338 3749 0.6666666666 14 21 1987.4500000000 199.5268765805 63 100 296.1746031746 False False 305 236 80 354 494 54 413 285 366 51 274 84 336 802 106 103 456 500 483 597 62 162 383 109 342 57 496 596 68 348 52 430 730 489 66 408 274 295 596 621 874 311 241 105 342 67 243 267 77 375 68 67 50 64 195 87 168 77 424 59 467 665 403 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 9872 1997.3200000000 134 9872 90 88 1996.9500000000 1998.2400000000 1.2900000000 341 3840 0.9240506329 31 79 1997.3400000000 367.2580818502 88 100 823.7045454545 False False 263 509 970 1796 1068 970 446 1182 1332 618 941 3280 994 454 724 80 782 2528 932 620 1523 565 1178 1305 1016 387 1250 1122 348 410 282 984 940 167 807 782 171 405 513 1956 324 733 258 507 1448 739 395 1123 960 1613 1640 814 792 438 684 112 1455 1639 2346 96 360 235 298 981 1078 836 296 1101 481 527 624 346 61 924 396 687 503 618 1528 438 892 850 352 349 405 1530 967 107 9873 2003.2100000000 134 9873 7 7 2002.7800000000 2003.6300000000 0.8500000000 344 3912 0.4705882352 10 17 2003.1700000000 232.7473984976 7 100 175.0000000000 False False 158 316 178 60 289 156 68 9874 2033.9500000000 134 9874 6 5 2033.1900000000 2034.5300000000 1.3400000000 354 3412 0.6875000000 16 16 2033.9400000000 100.0000000000 5 100 191.6000000000 False False 219 65 96 368 210 9875 2045.8700000000 134 9875 95 89 2044.9500000000 2047.1800000000 2.2300000000 359 3423 1.0000000000 2 2 2045.9200000000 100.0000000000 89 100 154.2247191011 False False 204 177 58 125 109 302 136 217 193 414 159 267 65 213 165 183 199 87 214 245 88 133 228 96 161 111 270 104 136 81 197 102 56 131 204 97 133 148 76 305 221 85 138 190 238 61 110 139 123 112 64 103 171 90 254 178 93 155 127 81 127 110 105 149 156 161 222 214 111 151 75 85 186 170 151 198 110 161 346 246 126 182 116 112 136 77 246 98 77 9876 2052.1400000000 134 9876 6 6 2051.4300000000 2052.6000000000 1.1700000000 362 9907 1.0000000000 1 1 2052.1400000000 65.3333333333 6 33 65.3333333333 False False 72 62 55 62 85 56 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9877 2079.0900000000 134 9877 88 88 2078.6000000000 2080.3200000000 1.7200000000 374 3443 0.7272727272 13 99 2079.0900000000 2228.5424831567 88 100 10467.0909090909 False False 6326 5025 13834 7650 20234 26581 8193 12539 25630 25633 9052 10975 6483 5627 24552 2540 6780 11423 13171 9170 8387 3775 12064 8848 11551 23831 13623 5046 2824 10973 24048 8272 14604 1060 7367 13658 4228 9912 3678 21242 5356 9730 2449 12728 17076 7629 4613 9624 25315 5761 14708 10937 14118 5853 7886 1518 6034 7382 9442 1941 12556 4844 5119 3351 26393 9511 24687 20195 4303 7524 6506 3291 824 7894 8950 6437 11125 29649 12115 2770 5943 10042 4278 7167 2153 14998 26518 1452 9878 2091.5600000000 134 9878 82 70 2090.7100000000 2092.5100000000 1.8000000000 378 3598 1.8333333333 5 6 2091.6200000000 257.6677280855 70 100 147.3714285714 False False 115 106 77 79 92 131 146 154 154 531 65 79 162 92 97 92 93 212 212 109 53 76 116 224 274 276 75 228 57 242 88 211 89 99 400 63 210 196 110 109 111 65 316 235 148 82 98 64 113 119 67 95 128 161 221 145 107 68 72 77 147 126 543 95 61 69 216 102 352 119 9879 2098.4800000000 134 9879 5 5 2098.0300000000 2098.7200000000 0.6900000000 380 3677 17.0000000000 1 1 2098.4800000000 152.8000000000 5 100 152.8000000000 False False 160 156 93 115 240 9880 2120.5700000000 134 9880 6 6 2120.2700000000 2121.1000000000 0.8300000000 386 6347 2.0000000000 1 1 2120.5700000000 85.0000000000 6 100 85.0000000000 False False 71 92 116 114 62 55 9881 2136.2000000000 134 9881 66 63 2134.4700000000 2136.8700000000 2.4000000000 394 4418 0.7804878048 31 41 2136.3300000000 760.4037764730 63 100 242.1428571428 False False 118 285 369 178 80 151 187 468 190 88 328 436 310 146 323 190 174 503 116 281 204 112 91 461 346 389 79 114 259 745 359 385 461 328 171 94 181 330 311 284 366 302 131 289 317 405 292 153 69 261 69 61 103 125 142 237 75 262 250 75 167 380 99 9882 2142.3100000000 134 9882 72 72 2141.5300000000 2144.3400000000 2.8100000000 395 4300 0.9328859060 29 149 2142.3100000000 8129.7837826280 72 100 7221.1388888888 False False 1620 10396 1910 16812 1430 3666 8146 5563 2907 20865 2855 1452 2928 13378 18371 5442 2466 14328 818 4574 5462 21020 5116 10041 1645 2632 20201 17074 16696 1124 2600 10476 23323 13487 17598 536 19116 5762 3193 926 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133.3934392719 17 67 77.2941176470 False False 58 77 67 59 82 65 69 80 66 96 89 133 55 79 53 70 116 9887 2224.7500000000 134 9887 28 23 2223.8000000000 2225.6900000000 1.8900000000 420 4485 0.2777777777 12 18 2224.8900000000 113.8045037822 23 100 84.7826086956 False False 69 81 62 52 117 67 56 69 89 90 62 134 64 75 87 73 99 115 118 61 65 95 150 9888 2242.4200000000 134 9888 5 5 2241.5800000000 2242.5200000000 0.9400000000 427 3975 0.3750000000 16 16 2244.5400000000 100.0000000000 5 100 332.2000000000 False False 506 274 123 281 477 9889 2244.6800000000 134 9889 88 86 2243.4100000000 2245.5700000000 2.1600000000 427 3986 14.0000000000 1 1 2244.6800000000 853.9302325581 86 100 853.9302325581 False False 598 829 673 2765 498 910 217 1238 1482 684 2275 748 421 901 263 1546 2526 956 650 1912 335 1221 864 1355 243 870 1244 101 455 467 1306 70 2019 1079 450 637 671 1862 587 1089 321 1266 909 678 139 349 1150 551 2180 965 912 939 889 567 269 2335 1942 3065 238 355 350 679 122 879 770 587 67 976 733 769 431 334 77 465 856 141 617 153 1360 771 397 565 164 1058 907 174 9890 2265.7800000000 134 9890 10 10 2264.7000000000 2266.8600000000 2.1600000000 432 3929 0.4444444444 8 9 2265.8100000000 110.4203261565 10 67 89.2000000000 False False 66 82 92 75 70 71 61 246 66 63 9891 2273.5600000000 134 9891 6 6 2273.0500000000 2273.7300000000 0.6800000000 435 5507 0.1904761904 20 21 2273.1400000000 104.1131978460 6 83 79.8333333333 False False 92 101 85 81 63 57 9892 2289.9000000000 134 9892 128 66 2284.6200000000 2293.2100000000 8.5900000000 438 4067 0.9178082191 27 146 2286.2100000000 2506.3919127506 66 100 10102.7727272727 False False 11295 7050 10319 9795 495 16138 14629 17364 8631 7629 12866 20187 15964 8640 4716 12412 9748 19727 138 19935 5822 71 2180 17807 11041 13764 7269 7913 7290 20871 9915 15106 2856 17186 19998 17061 4947 6939 9225 20508 19562 19140 10014 3669 8694 8419 11619 78 1736 8722 15415 8060 5138 2775 5056 4441 146 14195 296 5450 6833 19993 7045 14232 2371 18237 9893 2301.6000000000 134 9893 36 34 2300.9100000000 2302.2800000000 1.3700000000 440 4647 0.3392857142 22 112 2301.7300000000 1280.2450515570 34 100 324.0588235294 False False 346 101 126 603 114 1124 524 56 54 136 178 58 117 92 245 219 55 100 135 206 117 66 145 1010 1365 65 67 509 63 475 843 225 108 1371 9894 2304.3800000000 134 9894 9 8 2303.7100000000 2304.8300000000 1.1200000000 441 4704 4.2500000000 1 4 2304.3100000000 168.0336145646 8 100 244.0000000000 False False 63 501 294 74 209 88 286 437 9895 2323.4900000000 134 9895 12 9 2322.6200000000 2324.5200000000 1.9000000000 450 9899 1.0000000000 1 1 2323.4900000000 85.8888888888 9 40 85.8888888888 False False 62 92 97 136 65 105 67 64 85 9896 2342.0100000000 134 9896 6 5 2341.5000000000 2342.3800000000 0.8800000000 457 4626 9.5000000000 4 4 2341.8300000000 100.0000000000 5 100 183.8000000000 False False 234 186 95 149 255 9897 2352.1700000000 134 9897 26 24 2351.5500000000 2354.1300000000 2.5800000000 462 5615 5.0000000000 1 1 2352.1700000000 102.8333333333 24 100 102.8333333333 False False 260 56 64 54 96 78 74 66 212 85 111 77 65 89 69 73 84 68 65 194 51 314 62 101 9898 2359.5600000000 134 9898 82 82 2359.0000000000 2360.1600000000 1.1600000000 463 4760 0.8135593220 34 59 2359.5600000000 177.4657610294 82 100 284.3048780487 False False 393 143 134 433 107 331 221 397 308 201 378 563 184 261 322 434 410 503 407 395 97 590 317 349 263 264 175 187 141 265 152 463 179 237 344 123 497 194 224 71 340 449 177 116 269 150 205 372 485 835 263 249 242 293 321 350 272 134 150 227 297 176 416 148 223 179 275 163 138 142 329 293 198 336 203 202 474 205 132 730 234 264 9899 2369.0000000000 134 9899 5 5 2368.9200000000 2369.4900000000 0.5700000000 466 4738 0.7195121951 42 82 2369.3500000000 277.6010485000 5 100 444.0000000000 False False 589 382 305 143 801 9900 2408.9800000000 134 9900 5 5 2408.4200000000 2409.0800000000 0.6600000000 481 4555 21.0000000000 1 3 2408.9800000000 180.3126248004 5 100 1285.6000000000 False False 1573 1397 924 653 1881 9901 2411.7200000000 134 9901 18 18 2410.9600000000 2412.0200000000 1.0600000000 481 9900 1.0000000000 1 1 2411.7200000000 75.6666666666 18 83 75.6666666666 False False 62 58 84 57 65 71 60 72 114 69 64 91 83 110 64 69 76 93 9902 2414.4400000000 134 9902 6 5 2414.1200000000 2414.6800000000 0.5600000000 481 4532 0.4444444444 32 45 2414.5400000000 189.1303628233 5 100 226.0000000000 False False 336 139 150 142 363 9903 2447.2300000000 134 9903 8 5 2446.4000000000 2448.5800000000 2.1800000000 491 9901 1.0000000000 1 1 2447.2300000000 158.2000000000 5 100 158.2000000000 False False 274 161 167 116 73 9904 2458.2000000000 134 9904 17 17 2457.5800000000 2459.2300000000 1.6500000000 492 5572 0.5333333333 20 30 2458.3400000000 889.0480902255 17 100 428.1764705882 False False 77 1528 65 87 64 123 1356 66 919 60 79 58 69 64 606 1970 88 9905 2515.1200000000 134 9905 7 6 2514.5800000000 2515.9300000000 1.3500000000 510 4613 2.0000000000 1 1 2515.1200000000 72.0000000000 6 50 72.0000000000 False False 94 73 52 73 65 75 9906 2571.8200000000 134 9906 9 8 2571.4500000000 2572.5200000000 1.0700000000 524 4981 3.0000000000 2 2 2571.7900000000 101.3925632167 8 50 65.6250000000 False False 106 52 58 59 65 62 62 61 9907 2586.4000000000 134 9907 14 13 2585.6500000000 2587.2600000000 1.6100000000 527 6593 3.0000000000 1 1 2586.4000000000 83.0769230769 13 50 83.0769230769 False False 76 97 91 109 64 99 77 67 69 87 67 67 110 9908 2621.3600000000 134 9908 98 88 2619.2400000000 2625.0200000000 5.7800000000 531 5034 11.0000000000 2 9 2621.2100000000 1436.8565707824 88 100 9970.2386363636 False False 9621 8412 5138 12308 9380 14412 14369 13987 11596 1747 14743 10052 13129 10061 13482 5725 6541 14951 15510 13067 10154 5250 15474 14569 15741 1197 14636 5707 10098 7709 859 4288 16433 2552 10425 15420 5874 13187 5455 12820 9700 15793 3258 16349 12228 15741 5921 13610 11487 12378 14010 15694 16497 8919 11324 3492 15666 8907 11856 4183 4240 4692 7164 13683 14823 13645 13582 10385 5768 7587 6073 4369 1545 7339 1144 11091 15985 2443 11747 10428 8200 13827 5483 13483 2720 15825 13782 3236 9909 2668.0800000000 134 9909 8 8 2667.4400000000 2668.6000000000 1.1600000000 546 4936 0.4166666666 38 60 2668.1800000000 168.1458530892 8 100 148.2500000000 False False 138 116 62 78 129 169 260 234 9910 2705.9200000000 134 9910 20 17 2704.1600000000 2707.1700000000 3.0100000000 557 6988 0.6666666666 4 6 2705.8400000000 104.1155789501 17 50 79.7647058823 False False 54 73 126 70 92 115 70 85 108 65 82 61 89 65 70 62 69 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 9911 2716.5000000000 134 9911 5 5 2716.2200000000 2717.1000000000 0.8800000000 561 4902 0.8550724637 49 138 2716.5000000000 726.4744946936 5 100 718.0000000000 False False 661 486 588 368 1487 9912 2722.0200000000 134 9912 31 28 2720.9500000000 2722.6000000000 1.6500000000 562 4830 2.8666666666 5 15 2722.0100000000 817.5773160860 28 100 259.3928571428 False False 95 51 68 63 1145 83 74 88 111 742 95 52 603 136 107 237 99 130 132 89 87 91 60 63 59 731 1907 65 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 9913 2733.5900000000 134 9913 20 19 2733.2600000000 2734.2300000000 0.9700000000 565 4805 0.3170731707 10 41 2733.5600000000 430.6577541391 19 100 191.6315789473 False False 173 52 215 166 170 462 62 85 58 78 74 147 66 429 451 155 219 251 328 9914 2742.5800000000 134 9914 5 5 2742.0100000000 2743.0500000000 1.0400000000 567 4866 0.7727272727 35 44 2742.4400000000 159.6437673640 5 100 166.6000000000 False False 153 105 126 107 342 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 9915 2807.1100000000 134 9915 5 5 2806.9200000000 2807.3300000000 0.4100000000 579 5267 0.7272727272 41 55 2807.0300000000 160.0867137951 5 100 284.2000000000 False False 398 178 180 211 454 9916 2819.9100000000 134 9916 19 15 2818.2900000000 2821.7800000000 3.4900000000 581 6625 1.7500000000 1 4 2820.0600000000 115.5127944220 15 50 88.8000000000 False False 110 113 64 128 122 76 156 71 72 59 55 87 61 102 56 9917 2832.9100000000 134 9917 5 5 2832.8100000000 2833.3600000000 0.5500000000 585 5158 0.8395061728 59 162 2833.0900000000 1008.4050615415 5 100 1543.4000000000 False False 1553 820 1136 810 3398 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 9918 2866.1800000000 134 9918 5 5 2866.1100000000 2866.3600000000 0.2500000000 593 5203 0.7200000000 40 75 2866.2700000000 304.9773432982 5 100 354.6000000000 False False 377 196 278 197 725 9919 2943.5900000000 134 9919 6 5 2942.5300000000 2944.4600000000 1.9300000000 606 9902 1.0000000000 1 1 2943.5900000000 85.4000000000 5 33 85.4000000000 False False 76 82 117 64 88 9920 3085.4900000000 134 9920 18 17 3084.5000000000 3087.1000000000 2.6000000000 638 9912 1.0000000000 1 1 3085.4900000000 80.7058823529 17 67 80.7058823529 False False 60 60 82 82 82 66 78 198 84 89 65 74 64 64 97 60 67 9921 3095.5600000000 134 9921 5 5 3095.2000000000 3096.1400000000 0.9400000000 641 5119 4.0000000000 3 7 3095.7700000000 127.0423219347 5 100 170.2000000000 False False 225 67 141 100 318 9922 3345.6600000000 134 9922 34 27 3344.4500000000 3347.2400000000 2.7900000000 697 5137 0.6800000000 12 25 3345.6700000000 318.0562037529 27 100 150.2592592592 False False 86 72 78 406 133 118 71 199 107 91 70 219 75 69 104 127 212 238 100 78 160 89 157 695 86 159 58 9923 984.1100000000 135 9923 23 23 983.2400000000 985.4600000000 2.2200000000 1 7062 1.0000000000 5 7 984.1200000000 110.8988609701 23 67 340.0869565217 False False 188 756 226 403 245 73 239 278 200 172 312 270 159 248 365 255 191 270 270 763 1419 79 441 9924 988.8900000000 135 9924 37 35 988.2500000000 989.9800000000 1.7300000000 1 9914 1.0000000000 1 1 988.8900000000 87.3142857142 35 100 87.3142857142 False False 79 71 83 64 106 74 69 59 109 138 122 67 66 61 102 110 64 82 101 104 91 67 93 83 120 85 92 104 56 105 64 71 69 136 89 9925 1014.6800000000 135 9925 44 39 1013.8600000000 1015.5400000000 1.6800000000 10 9913 1.0000000000 1 1 1014.6800000000 83.4358974358 39 67 83.4358974358 False False 155 61 87 70 114 64 81 59 92 60 73 112 73 106 58 87 65 106 100 58 73 64 81 112 56 62 87 105 66 91 107 64 76 86 59 119 64 75 126 9926 1030.9500000000 135 9926 95 94 1030.2600000000 1031.7500000000 1.4900000000 15 6 0.3750000000 8 8 1031.1200000000 100.0000000000 94 100 219.1063829787 False False 210 222 220 205 271 148 180 199 279 146 223 415 116 274 199 161 241 356 280 342 259 189 220 150 192 147 232 207 287 267 248 102 163 292 107 223 199 238 86 126 288 273 190 278 284 138 92 98 265 289 198 93 137 317 263 203 128 216 266 92 221 191 233 178 247 224 271 95 196 279 247 261 86 238 222 216 303 374 180 281 138 200 635 54 241 252 156 313 233 218 150 315 151 268 9927 1044.7800000000 135 9927 10 10 1044.1900000000 1045.3000000000 1.1100000000 20 6072 1.0000000000 2 2 1044.7600000000 100.0000000000 10 67 77.2000000000 False False 75 75 116 56 72 55 59 76 88 100 9928 1048.0400000000 135 9928 97 86 1046.8600000000 1050.8400000000 3.9800000000 20 9916 1.0000000000 1 1 1048.0400000000 118.6279069767 86 100 118.6279069767 False False 99 109 132 74 100 203 187 119 188 107 110 146 117 178 71 156 223 78 129 209 185 85 162 118 88 124 89 101 63 124 106 92 65 97 89 57 99 94 132 180 65 81 118 90 76 117 93 84 98 64 70 151 131 107 85 200 89 139 88 161 143 103 88 116 183 77 137 109 122 124 159 147 77 142 136 153 206 118 87 98 121 73 134 126 132 99 9929 1060.8400000000 135 9929 5 5 1060.4900000000 1061.0900000000 0.6000000000 21 35 1.0000000000 2 3 1060.7100000000 139.4259862558 5 100 228.0000000000 False False 247 231 231 126 305 9930 1084.7000000000 135 9930 54 43 1083.5500000000 1085.5400000000 1.9900000000 27 9915 1.0000000000 1 1 1084.7000000000 76.5813953488 43 100 76.5813953488 False False 81 65 59 83 77 60 95 60 82 107 77 68 59 76 87 103 55 66 76 56 79 106 62 72 78 85 68 92 58 98 53 80 66 69 63 89 69 85 173 57 65 63 71 9931 1089.4400000000 135 9931 94 84 1087.6200000000 1092.4800000000 4.8600000000 27 73 4.0000000000 1 1 1089.4400000000 137.9166666666 84 100 137.9166666666 False False 80 88 71 104 81 253 158 226 187 438 82 207 85 94 160 149 143 211 264 166 139 208 127 98 260 187 84 80 278 84 126 64 76 108 107 106 177 206 81 69 85 165 93 76 84 58 90 130 183 206 121 65 122 124 171 126 65 61 70 158 63 162 203 87 89 85 84 89 74 123 90 117 283 150 147 574 238 91 103 73 80 212 92 111 9932 1095.9700000000 135 9932 25 20 1094.6600000000 1097.3700000000 2.7100000000 27 9917 1.0000000000 2 2 1096.0100000000 100.0000000000 20 33 134.3500000000 False False 72 124 132 239 122 157 101 66 94 212 178 81 122 169 131 100 81 147 90 269 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 9933 1103.6700000000 135 9933 94 94 1102.8300000000 1104.0200000000 1.1900000000 30 82 1.0000000000 15 28 1103.6900000000 299.8801111889 94 100 918.5744680851 False False 795 838 492 555 456 1296 636 558 1094 1254 693 643 359 1185 696 1556 1341 710 568 1008 1184 953 785 907 478 1510 814 494 661 611 1344 1170 1466 443 1037 388 161 915 890 713 218 1521 273 1288 642 865 821 1170 1903 551 454 1175 671 240 498 681 854 787 968 1498 491 1031 135 1192 1318 1617 1277 1403 566 550 825 795 1170 828 1414 749 1388 2213 1681 1595 864 807 906 1608 1321 624 908 293 757 1220 1182 335 551 1997 9934 1123.1200000000 135 9934 26 25 1121.9300000000 1125.1300000000 3.2000000000 34 6814 0.2857142857 10 14 1123.1400000000 227.6213449166 25 60 115.0400000000 False False 58 88 190 75 212 69 70 82 68 108 171 130 64 62 105 113 168 248 62 145 135 142 121 57 133 9935 1131.3100000000 135 9935 106 93 1129.5600000000 1133.0100000000 3.4500000000 36 6469 0.7500000000 15 20 1131.4700000000 187.8348258440 93 100 595.4838709677 False False 734 692 668 126 536 915 412 177 309 957 233 108 808 499 911 447 307 125 241 348 857 682 95 143 1446 1213 89 552 921 1299 1106 596 94 523 1020 140 577 495 505 93 401 167 1172 265 138 304 1182 909 247 950 1002 168 154 71 79 863 678 1111 1268 133 308 263 990 557 772 799 1153 1382 559 165 469 1053 592 468 683 539 616 506 483 1223 670 128 269 425 1945 755 246 391 203 881 67 329 2230 9936 1140.7500000000 135 9936 5 5 1140.1700000000 1141.4300000000 1.2600000000 38 106 1.0000000000 19 43 1140.7500000000 417.3696674561 5 100 1725.8000000000 False False 2136 1446 1667 462 2918 9937 1145.7100000000 135 9937 33 27 1144.7600000000 1146.9200000000 2.1600000000 40 8207 0.4000000000 4 5 1146.0500000000 112.9440741671 27 67 74.8518518518 False False 63 56 101 85 69 53 71 66 69 119 76 78 62 63 116 109 63 86 72 84 57 51 61 57 65 99 70 9938 1153.5300000000 135 9938 115 90 1152.6300000000 1154.7200000000 2.0900000000 41 9918 1.0000000000 2 2 1153.5800000000 104.7225020923 90 100 110.0444444444 False False 110 85 91 105 138 142 93 123 74 80 133 68 165 117 120 70 152 145 55 98 163 166 124 193 108 96 80 165 55 67 62 131 78 130 83 80 60 105 107 61 123 100 117 76 107 98 81 134 149 165 125 229 103 85 107 93 174 138 96 146 63 108 143 124 152 102 198 105 148 110 63 68 62 102 78 60 64 90 125 120 157 69 141 106 60 105 84 127 150 96 b1b92fe0-7cc2-45f3-94d3-da8b65f81beb Phosphoric acid monomethyl ester Acid (Phosphate) M000507 101 no CH5O4P InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4) ChEBI:340824 monomethylphosphate 4485adb0-af5f-4a51-bf60-702f4c975de2 Phosphoric acid monomethyl ester (2TMS) A119001 101 C7H21O4PSi2 18291-81-1 True False False 1 9939 1170.0000000000 135 9939 70 69 1168.9200000000 1171.3500000000 2.4300000000 46 9920 1.0000000000 4 4 1170.1200000000 100.0000000000 69 100 235.9710144927 False False 152 166 243 81 132 444 296 326 328 205 152 262 164 104 96 305 239 173 98 399 480 357 580 97 145 326 266 226 102 322 238 563 231 230 277 582 670 121 148 189 626 127 233 222 338 175 241 168 115 67 226 180 147 186 221 144 155 101 142 90 250 194 287 237 111 325 67 233 159 9940 1197.4300000000 135 9940 94 94 1196.7900000000 1198.8300000000 2.0400000000 53 142 0.7500000000 1 4 1197.4600000000 976.7219719247 94 100 1251.0638297872 False False 1795 2090 1910 501 325 3412 406 2395 2731 264 921 382 551 2186 632 1768 1291 381 677 1904 1560 2221 1178 2622 962 177 167 915 957 217 1204 282 2898 991 1265 1538 1757 1182 2511 2112 1286 2166 593 1320 1064 1038 988 235 1789 2621 479 185 501 1208 732 835 2223 1563 1634 242 589 1892 845 1507 1085 1587 1785 176 320 581 2209 758 212 2253 1777 3234 1744 1177 887 2856 300 2104 222 319 3209 205 1259 536 1327 740 1278 454 515 1718 9941 1206.2000000000 135 9941 54 45 1205.6000000000 1206.5500000000 0.9500000000 56 7019 1.0000000000 2 2 1206.1500000000 107.9562309756 45 83 80.2444444444 False False 57 52 67 68 117 56 137 102 61 94 77 65 67 64 82 99 63 56 79 83 75 60 88 87 55 74 129 64 69 80 107 67 70 69 73 96 100 69 144 67 80 56 87 107 92 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 9942 1236.6600000000 135 9942 94 94 1236.2400000000 1237.4800000000 1.2400000000 67 172 1.0000000000 23 26 1236.7100000000 135.9340445133 94 100 574.7659574468 False False 526 685 423 444 416 822 801 778 790 739 609 802 406 791 482 774 771 535 816 769 618 496 686 602 759 607 436 651 393 389 649 454 443 538 370 587 687 385 674 401 739 795 417 566 481 806 452 591 510 497 428 388 499 687 580 741 704 399 533 321 501 659 630 707 380 699 514 389 486 680 858 517 539 482 397 485 549 569 426 428 567 548 603 885 766 548 674 479 394 452 412 757 477 433 9943 1249.2300000000 135 9943 14 13 1248.4500000000 1250.0300000000 1.5800000000 69 9921 1.0000000000 1 1 1249.2300000000 86.4615384615 13 60 86.4615384615 False False 85 63 104 110 97 128 57 91 80 77 86 84 62 9944 1255.2600000000 135 9944 105 88 1252.8200000000 1256.4600000000 3.6400000000 71 8202 1.0000000000 2 2 1255.2600000000 100.0000000000 88 100 1182.7272727272 False False 834 1059 531 680 470 1030 1338 1334 1910 1023 680 2936 240 1703 414 1233 2231 1263 1943 1274 1996 394 1341 1498 1878 1444 1807 1065 494 1088 889 872 1857 1068 1702 684 920 622 880 4366 2019 870 778 1454 1445 885 733 1383 587 476 1598 1293 1361 818 1272 999 576 1554 485 1083 950 1682 1180 890 906 1287 490 913 1054 1375 1592 1463 1016 1376 1699 1281 1549 1212 1926 849 659 755 778 871 302 1929 322 1114 9945 1259.3400000000 135 9945 94 94 1258.9300000000 1259.7300000000 0.8000000000 72 6009 4.0000000000 1 1 1259.3400000000 856.0000000000 94 100 856.0000000000 False False 644 743 577 496 535 1239 824 1011 1102 3757 341 924 435 1055 493 1040 920 660 821 1182 831 602 617 957 767 866 1793 956 683 426 944 3043 549 776 589 761 423 588 555 517 1134 1076 368 745 665 1036 454 847 932 728 453 764 411 721 843 954 904 422 719 812 360 978 375 943 566 813 913 818 425 709 1060 555 891 766 610 624 796 1121 580 772 2080 801 664 4291 1139 436 715 729 600 543 531 977 516 737 9946 1263.1500000000 135 9946 89 89 1262.8000000000 1263.8000000000 1.0000000000 73 5394 13.5000000000 1 2 1263.1600000000 460.2982172053 89 100 4653.6179775280 False False 7123 2961 3230 1700 2457 5500 2262 4763 4206 1108 10508 3657 3901 6216 3378 1836 2078 2592 6188 14049 4031 4113 5059 11940 4335 107 2013 12238 2910 1454 2608 566 7653 5789 1201 3099 5276 6708 4638 3088 8446 3681 3782 3431 4379 12056 13943 6657 4721 3235 2402 12824 7147 6958 2637 6599 1312 1822 4244 2272 1038 2767 2266 2794 2066 2733 12920 2184 3825 2383 4307 5010 3691 1002 5391 1177 10242 1628 1023 7654 1046 4222 5312 8823 11426 3059 8111 3244 1741 9947 1290.6200000000 135 9947 22 21 1289.8700000000 1291.1600000000 1.2900000000 83 238 0.3750000000 4 8 1290.6400000000 151.8694276236 21 100 107.3809523809 False False 60 69 71 143 63 59 147 107 133 81 202 97 119 151 101 99 117 100 102 95 139 9948 1296.2400000000 135 9948 24 24 1295.6900000000 1296.7300000000 1.0400000000 85 309 0.8181818181 11 11 1296.3100000000 100.0000000000 24 100 233.5000000000 False False 356 155 295 242 156 88 311 287 346 226 457 230 291 304 145 300 306 115 127 269 236 124 151 87 9949 1301.7300000000 135 9949 57 47 1300.5000000000 1302.5700000000 2.0700000000 89 351 0.6666666666 7 12 1302.0100000000 1011.4156403670 47 100 295.9787234042 False False 60 211 81 125 76 2706 164 193 117 69 73 213 106 81 181 1505 125 79 1374 144 57 174 232 185 50 332 176 172 211 199 111 117 56 117 208 69 57 83 83 61 53 1106 1827 117 174 121 80 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 9950 1309.8200000000 135 9950 85 80 1309.3000000000 1310.3600000000 1.0600000000 90 280 1.7500000000 3 4 1309.8600000000 101.4455199045 80 100 156.2750000000 False False 230 204 167 172 92 228 85 169 286 188 150 118 87 276 300 128 76 261 301 94 147 113 72 135 239 146 116 206 111 157 318 92 170 123 142 84 235 73 70 100 73 93 145 56 121 75 110 95 177 68 181 171 263 147 229 89 195 231 88 304 64 227 212 228 191 105 136 229 97 239 116 175 240 189 75 141 73 73 93 227 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 9951 1320.2200000000 135 9951 88 88 1319.8700000000 1320.5400000000 0.6700000000 95 289 1.0000000000 16 24 1320.3000000000 221.2575341712 88 100 604.9204545454 False False 445 351 326 1007 635 824 773 1104 927 199 1044 1505 593 330 540 855 1048 1035 1085 511 854 137 915 948 798 252 1099 604 444 344 150 252 588 543 980 633 284 683 308 703 307 435 127 520 1447 733 217 843 343 869 1318 647 554 347 735 473 861 920 1130 688 387 209 365 707 839 494 623 540 358 375 218 233 426 437 232 464 664 279 426 229 628 652 265 854 184 725 496 754 9952 1333.2600000000 135 9952 21 19 1332.5900000000 1333.8900000000 1.3000000000 102 9909 1.0000000000 1 1 1333.2600000000 68.3157894736 19 60 68.3157894736 False False 50 72 79 66 61 61 89 63 65 74 68 69 50 82 71 63 56 69 90 9953 1335.7100000000 135 9953 5 5 1335.2400000000 1335.7600000000 0.5200000000 103 9908 1.0000000000 1 1 1335.7100000000 267.6000000000 5 100 267.6000000000 False False 471 219 268 131 249 9954 1346.2300000000 135 9954 66 60 1345.5300000000 1346.8200000000 1.2900000000 110 381 2.0000000000 1 1 1346.2300000000 133.8833333333 60 100 133.8833333333 False False 72 146 340 121 223 289 270 85 70 92 248 81 104 91 128 71 59 233 178 158 103 215 92 108 71 80 112 76 62 218 70 117 122 54 108 90 72 94 57 452 58 157 182 87 276 495 150 132 116 92 78 54 78 68 65 116 96 66 148 87 9955 1351.0000000000 135 9955 40 36 1350.3800000000 1351.5600000000 1.1800000000 111 5320 0.3076923076 1 13 1351.0000000000 348.5498434583 36 100 151.1388888888 False False 60 139 134 424 158 239 109 152 93 80 91 80 200 80 132 56 65 168 156 143 254 510 106 203 214 109 95 160 142 252 86 100 96 79 211 65 9956 1375.8500000000 135 9956 13 9 1375.1800000000 1376.9600000000 1.7800000000 119 7791 0.5000000000 4 4 1375.8000000000 100.0000000000 9 50 68.5555555555 False False 52 73 71 59 72 56 92 66 76 9957 1391.0800000000 135 9957 62 56 1390.4500000000 1391.7600000000 1.3100000000 125 478 0.7500000000 2 4 1391.1000000000 180.7906076426 56 100 94.5892857142 False False 56 99 86 61 65 81 78 61 67 134 181 65 60 123 194 61 79 63 60 70 176 91 91 216 75 91 117 99 160 56 52 55 104 81 63 68 72 144 59 59 229 138 123 62 105 83 64 101 101 72 99 203 70 65 56 53 9958 1401.7700000000 135 9958 6 6 1401.2500000000 1402.2600000000 1.0100000000 128 9910 1.0000000000 1 1 1401.7700000000 57.0000000000 6 33 57.0000000000 False False 56 56 54 73 50 53 9959 1406.4800000000 135 9959 8 7 1405.8600000000 1406.8600000000 1.0000000000 130 451 0.5000000000 6 10 1406.3800000000 100.0000000000 7 50 86.5714285714 False False 134 54 115 115 59 63 66 9960 1411.8200000000 135 9960 58 53 1411.1800000000 1412.4100000000 1.2300000000 132 528 0.4444444444 8 9 1411.8400000000 228.6882670727 53 100 97.8867924528 False False 74 158 63 77 89 126 151 76 72 186 110 98 84 93 155 84 63 220 87 86 111 95 157 62 75 130 74 90 75 113 62 57 131 64 178 61 126 92 54 71 103 115 72 79 88 81 86 173 64 68 92 71 66 9961 1422.0100000000 135 9961 69 55 1421.2400000000 1422.8000000000 1.5600000000 136 6834 0.5000000000 3 4 1422.2400000000 193.2471317086 55 100 98.6181818181 False False 69 70 112 100 127 276 72 60 58 65 151 102 112 86 103 138 93 88 138 66 138 104 107 87 110 108 166 87 74 124 72 71 101 128 72 50 126 69 52 136 85 91 60 103 60 86 116 84 216 145 63 68 60 62 57 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 9962 1445.5700000000 135 9962 5 5 1445.2300000000 1445.8300000000 0.6000000000 144 497 0.8684210526 28 38 1445.6500000000 234.7963954789 5 100 638.8000000000 False False 362 166 145 2220 301 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 9963 1462.6800000000 135 9963 92 88 1462.1600000000 1464.1100000000 1.9500000000 150 549 0.8225806451 26 62 1462.7000000000 13451.2245857431 88 100 3163.7045454545 False False 512 1517 19504 6466 6390 23167 193 1423 21751 318 1613 4231 111 718 10146 221 4008 5480 262 643 3192 584 1205 1905 10505 201 1840 2696 112 5892 194 700 5955 121 4277 4270 348 679 1703 9854 1850 4458 410 5322 2103 1360 495 1026 5313 3644 2500 210 207 2195 587 109 4491 3451 4964 453 9396 329 1847 125 7577 803 7521 15418 1878 1206 595 605 81 1168 274 587 194 321 873 135 1769 264 410 1223 443 275 12878 156 9964 1466.1800000000 135 9964 20 19 1465.8200000000 1466.6600000000 0.8400000000 151 536 0.2105263157 14 19 1466.1900000000 153.2662377720 19 100 106.7894736842 False False 72 101 63 69 174 63 58 81 57 58 75 125 136 107 81 57 482 90 80 9965 1477.2700000000 135 9965 88 88 1476.7500000000 1478.1600000000 1.4100000000 156 736 0.8803418803 22 117 1477.3100000000 3731.8985432332 88 100 9341.0227272727 False False 21418 11767 11712 5835 2434 23913 481 11811 17847 3970 7424 2782 1814 26529 2434 10433 10392 2850 5907 26838 11607 21095 8039 7562 3934 2485 8183 11318 596 9959 2511 12215 6404 5773 15555 7390 18122 11112 8633 5038 11236 3010 12623 5566 8831 4266 20521 9292 1535 3013 13910 6594 5545 10762 6587 6362 3860 11308 4369 7448 7928 9480 11013 573 2396 29256 3737 16984 9699 15056 14743 16972 4291 17270 2630 21661 652 3983 24754 357 12731 5038 17895 6707 10252 3495 2648 7049 9966 1482.7700000000 135 9966 5 5 1482.6600000000 1482.9200000000 0.2600000000 158 806 19.0000000000 1 1 1482.7700000000 332.0000000000 5 100 332.0000000000 False False 407 300 233 282 438 9967 1509.2200000000 135 9967 30 27 1508.4800000000 1509.7300000000 1.2500000000 165 628 0.7500000000 4 12 1508.6500000000 1257.0162643978 27 100 351.0000000000 False False 1603 115 156 63 102 93 265 1224 93 1260 162 139 187 224 88 146 53 195 57 223 58 570 64 1869 157 208 103 9968 1513.7400000000 135 9968 6 5 1513.4400000000 1514.4700000000 1.0300000000 166 660 0.7551020408 44 49 1513.8300000000 125.0243515122 5 100 336.6000000000 False False 659 539 161 147 177 9969 1522.9300000000 135 9969 103 63 1521.3400000000 1524.9100000000 3.5700000000 170 728 9.0000000000 1 1 1522.9300000000 248.9523809523 63 100 248.9523809523 False False 120 74 126 129 163 61 118 3544 189 69 144 88 56 92 158 75 162 102 1373 186 107 1272 93 120 168 120 168 80 170 75 102 77 127 86 116 67 143 142 92 78 82 63 73 99 79 128 190 158 69 94 54 92 990 71 2325 71 86 81 82 101 83 69 112 9970 1528.2400000000 135 9970 85 81 1527.8000000000 1528.7500000000 0.9500000000 171 859 0.4705882352 15 17 1528.3600000000 125.8715851651 81 100 283.6172839506 False False 361 403 197 273 132 395 76 344 428 301 262 160 294 152 229 349 200 272 509 482 170 248 264 463 435 304 55 119 217 448 126 366 369 245 241 310 745 450 233 141 400 529 314 245 228 118 236 539 256 279 372 193 152 220 496 266 124 175 153 443 68 150 568 147 324 368 312 246 258 69 390 378 513 334 165 246 242 138 275 135 141 9971 1545.1600000000 135 9971 83 81 1544.5100000000 1545.5200000000 1.0100000000 179 900 15.5000000000 2 2 1545.1200000000 100.0000000000 81 100 212.7037037037 False False 281 278 123 196 76 180 204 306 813 88 158 102 106 89 216 213 151 180 372 269 61 159 168 158 632 133 253 128 404 280 260 179 188 164 179 184 166 272 245 127 85 239 110 131 202 106 103 134 153 170 82 146 170 224 178 123 175 122 243 84 498 272 324 231 262 177 77 561 533 337 828 379 57 92 107 196 74 78 143 99 183 9972 1554.1400000000 135 9972 85 80 1553.2900000000 1554.5300000000 1.2400000000 184 821 0.8333333333 5 6 1554.1600000000 100.0000000000 80 100 166.1875000000 False False 141 126 86 267 106 78 140 149 171 290 102 186 87 68 181 397 219 188 182 121 239 126 160 90 197 178 99 137 83 300 217 128 181 117 76 287 170 179 158 393 120 121 188 208 114 168 402 194 215 94 142 78 180 92 230 72 182 151 248 129 141 102 135 224 123 171 268 189 74 119 98 174 73 250 169 310 99 257 73 118 9973 1562.7600000000 135 9973 35 31 1562.3500000000 1563.6200000000 1.2700000000 187 6710 1.6666666666 2 3 1562.8000000000 108.7753326567 31 100 104.0000000000 False False 138 80 88 232 55 98 95 115 69 88 62 116 55 107 94 66 103 103 68 106 228 67 60 86 79 278 108 91 59 58 172 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 9974 1568.0700000000 135 9974 35 34 1567.6400000000 1568.4500000000 0.8100000000 189 836 0.1351351351 18 37 1568.1200000000 342.1057665395 34 100 168.0882352941 False False 211 185 144 176 325 84 293 100 181 95 242 162 76 210 89 94 226 66 75 229 188 101 375 79 101 198 295 134 101 88 213 113 128 338 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 9975 1571.5000000000 135 9975 85 85 1570.5500000000 1572.2200000000 1.6700000000 191 1052 0.9019607843 30 51 1571.5100000000 317.1244909618 85 100 859.4000000000 False False 429 573 1271 636 1292 1590 163 1349 2434 2161 858 688 1356 344 1146 249 632 2756 1059 544 361 1426 1355 977 1068 1346 420 91 754 1204 348 1030 71 342 1046 409 521 360 1310 491 945 229 790 1338 911 234 980 1499 543 1414 2442 1879 466 531 459 544 754 83 678 178 401 194 1324 1337 863 1433 417 373 359 217 586 934 1027 149 1767 665 76 445 1874 616 585 180 2198 1613 59 9976 1583.6400000000 135 9976 34 24 1582.2900000000 1584.5500000000 2.2600000000 197 1041 9.0000000000 1 1 1583.6400000000 129.2500000000 24 100 129.2500000000 False False 135 109 128 81 164 158 148 73 73 210 100 231 227 129 91 157 104 214 115 101 70 119 101 64 9977 1601.5400000000 135 9977 32 30 1599.8100000000 1602.6900000000 2.8800000000 206 933 0.2500000000 15 24 1601.6000000000 415.3420654231 30 100 234.5333333333 False False 91 262 256 77 305 101 365 142 300 235 456 138 122 125 64 571 105 163 481 309 425 236 459 133 166 271 72 154 244 208 9978 1613.2500000000 135 9978 69 62 1611.7300000000 1614.1300000000 2.4000000000 210 999 3.0000000000 1 2 1613.2600000000 100.0000000000 62 100 385.8870967741 False False 677 121 133 98 175 87 491 828 179 209 157 1397 1081 116 263 61 632 589 125 87 375 121 248 593 478 198 76 575 656 101 677 695 697 155 68 92 603 1185 1193 139 132 120 97 215 129 154 1228 90 62 131 79 924 87 96 86 980 555 735 74 1274 99 147 9979 1615.9400000000 135 9979 5 5 1615.7900000000 1616.4600000000 0.6700000000 212 9911 1.0000000000 1 1 1615.9400000000 125.8000000000 5 100 125.8000000000 False False 155 129 120 70 155 9980 1629.0700000000 135 9980 51 51 1628.1500000000 1629.9900000000 1.8400000000 220 1259 0.8400000000 41 125 1629.1000000000 3337.9400134258 51 100 3517.7058823529 False False 5420 113 1087 944 67 7181 8021 4136 983 10234 9065 3312 173 796 10081 458 97 239 902 3978 310 1830 11853 6148 2361 342 11511 7973 7971 131 967 928 71 784 11725 63 670 153 2608 547 638 9158 467 210 515 7419 4781 4222 2045 12310 1405 9981 1632.6400000000 135 9981 78 76 1631.9100000000 1633.8000000000 1.8900000000 221 7288 0.2857142857 2 7 1632.5600000000 171.3498269354 76 100 305.5131578947 False False 202 198 401 444 93 175 454 301 152 541 208 103 132 313 532 66 268 400 362 125 176 989 598 373 380 87 70 741 276 100 487 65 351 456 195 360 531 384 568 251 126 108 83 73 369 344 102 125 218 158 537 225 546 144 289 58 446 486 312 337 531 492 263 567 585 537 136 360 216 169 337 232 150 69 61 520 9982 1645.4000000000 135 9982 72 71 1644.9000000000 1645.8200000000 0.9200000000 228 1345 0.9473684210 14 19 1645.4300000000 136.0586219801 71 100 388.0140845070 False False 285 228 1098 140 1192 450 469 1233 191 142 206 579 625 176 186 227 193 131 743 255 377 227 346 109 386 359 693 198 163 182 479 125 520 152 1068 352 404 126 104 134 1729 494 502 413 346 182 1603 136 1860 91 163 106 153 127 78 310 152 117 178 92 234 209 700 81 173 566 260 277 165 589 210 9983 1663.6800000000 135 9983 5 5 1663.4900000000 1663.8600000000 0.3700000000 236 1170 15.3333333333 2 3 1663.6800000000 115.4536753153 5 100 1713.8000000000 False False 2213 1263 1040 1696 2357 9984 1666.8700000000 135 9984 57 53 1666.0800000000 1669.4200000000 3.3400000000 236 1217 21.0000000000 1 1 1666.8700000000 816.0566037735 53 100 816.0566037735 False False 217 146 79 193 2454 3137 241 195 1317 283 370 383 2177 2702 77 75 733 204 1534 333 199 1862 1394 109 1232 3267 3798 202 147 83 2914 1052 2989 173 367 78 86 238 145 88 110 85 57 337 115 121 138 912 84 2348 120 1424 127 9985 1683.0200000000 135 9985 20 20 1682.7000000000 1683.5900000000 0.8900000000 242 6124 0.4000000000 5 5 1683.0300000000 109.6414004782 20 67 73.0500000000 False False 57 61 79 74 58 65 86 50 72 71 101 69 68 119 74 96 93 54 56 58 9986 1691.9200000000 135 9986 11 8 1691.4400000000 1692.3900000000 0.9500000000 244 9932 1.0000000000 2 2 1692.0600000000 100.0000000000 8 67 71.0000000000 False False 56 80 58 68 77 90 53 86 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 9987 1700.5600000000 135 9987 32 30 1699.6100000000 1701.3700000000 1.7600000000 248 1533 0.8750000000 3 8 1700.5700000000 236.8548281066 30 100 161.6000000000 False False 114 619 69 71 71 70 529 60 120 58 398 63 87 99 61 71 68 55 63 173 65 87 417 73 159 675 157 76 114 106 9988 1706.6700000000 135 9988 10 10 1706.4600000000 1706.9600000000 0.5000000000 250 1594 0.7500000000 3 4 1706.7900000000 100.0000000000 10 100 86.9000000000 False False 65 90 59 70 95 106 121 75 70 118 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 9989 1709.8500000000 135 9989 93 93 1709.4300000000 1710.2700000000 0.8400000000 251 1469 0.9791666666 38 48 1709.8600000000 214.2731925487 93 100 536.2043010752 False True 379 648 577 557 471 746 872 788 933 212 715 927 703 469 406 217 383 703 1004 940 712 283 766 745 812 142 116 952 529 480 290 98 503 704 437 521 714 401 444 492 1124 450 542 204 477 987 702 93 322 643 460 88 615 1007 722 580 575 505 350 60 598 654 701 331 352 188 436 97 615 630 1086 255 675 564 433 417 271 144 556 133 860 677 180 771 508 547 713 539 456 192 1025 566 400 9990 1713.5400000000 135 9990 5 5 1713.3000000000 1713.7300000000 0.4300000000 252 1495 0.8181818181 31 33 1713.5800000000 161.6721547456 5 100 203.8000000000 False False 243 183 137 191 265 9991 1718.0700000000 135 9991 7 7 1717.9300000000 1718.3200000000 0.3900000000 254 9931 1.0000000000 1 1 1718.0700000000 86.4285714285 7 83 86.4285714285 False False 118 79 79 76 65 65 123 9992 1722.6700000000 135 9992 39 36 1722.0200000000 1723.4400000000 1.4200000000 256 1412 29.0000000000 1 1 1722.6700000000 275.1111111111 36 100 275.1111111111 False False 58 54 97 2538 88 65 87 67 140 134 1080 74 866 81 71 160 77 248 59 66 108 165 214 73 65 55 57 64 683 74 1764 62 102 153 89 66 9993 1726.6800000000 135 9993 28 25 1726.2000000000 1727.6500000000 1.4500000000 257 9930 1.0000000000 1 1 1726.6800000000 72.0000000000 25 100 72.0000000000 False False 81 59 65 94 64 73 72 70 93 59 59 62 98 67 95 85 54 83 65 52 92 72 72 58 56 9994 1738.5600000000 135 9994 50 38 1737.8500000000 1740.5000000000 2.6500000000 260 6103 1.5000000000 1 2 1739.2300000000 109.5603146853 38 100 84.4736842105 False False 69 93 70 118 102 120 91 103 110 86 95 76 75 62 94 75 58 69 55 72 129 94 70 68 78 94 94 54 67 58 79 70 69 67 117 86 84 139 9995 1747.8200000000 135 9995 85 81 1746.8500000000 1749.2100000000 2.3600000000 265 1781 5.0000000000 1 1 1747.8200000000 181.9506172839 81 100 181.9506172839 False False 166 140 114 140 232 204 106 389 107 183 279 115 150 199 73 128 372 145 129 77 188 192 330 319 321 89 133 77 142 76 293 114 159 203 75 199 153 306 148 216 476 184 152 103 127 213 121 360 330 464 119 175 136 62 110 176 99 65 204 134 284 181 103 134 174 76 96 75 248 109 160 424 106 135 125 233 126 149 395 233 181 9996 1754.8800000000 135 9996 98 83 1753.9400000000 1756.6300000000 2.6900000000 269 1688 0.5000000000 5 6 1754.9500000000 435.0373111721 83 100 158.2289156626 False False 260 158 84 62 132 244 376 106 189 74 78 117 155 151 387 110 83 131 222 88 96 143 79 129 105 105 242 140 81 230 94 166 113 205 150 125 122 270 92 89 317 80 154 154 139 81 88 133 163 353 167 97 213 79 79 72 176 150 118 295 319 149 180 155 139 163 159 99 123 181 136 140 426 161 272 86 151 126 153 80 189 151 304 9997 1776.7200000000 135 9997 27 24 1776.2200000000 1777.3700000000 1.1500000000 276 1610 0.2222222222 6 18 1776.4800000000 164.3538629536 24 100 243.7916666666 False False 79 1255 72 64 60 73 72 551 489 77 68 97 121 51 87 87 56 793 60 1375 61 91 56 56 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 9998 1785.2200000000 135 9998 6 6 1784.6100000000 1785.3400000000 0.7300000000 278 1664 0.2777777777 26 36 1785.2200000000 130.8761319728 6 67 110.5000000000 False False 83 202 141 79 78 80 9999 1791.1800000000 135 9999 98 90 1790.2900000000 1793.4900000000 3.2000000000 280 2174 2.0000000000 10 24 1791.3300000000 1588.0550370243 90 100 2217.8222222222 False False 302 292 523 179 424 1222 156 164 808 45257 385 283 165 203 576 236 283 225 180 268 483 395 175 177 232 143 28522 185 426 214 610 27321 233 319 147 598 174 211 240 369 524 523 287 209 510 257 246 272 183 526 193 246 145 221 312 218 429 65 262 424 153 180 722 117 460 146 547 102 519 1032 416 370 286 302 242 308 25595 161 181 45347 499 234 302 129 183 324 173 246 595 376 10000 1800.0000000000 135 10000 5 5 1799.8000000000 1800.0000000000 0.2000000000 283 2166 10.0000000000 1 1 1800.0000000000 178.2000000000 5 67 178.2000000000 False False 167 102 324 162 136 10001 1804.6400000000 135 10001 88 88 1803.0100000000 1806.0800000000 3.0700000000 284 2051 0.8278688524 36 122 1804.6200000000 2362.7490543682 88 100 7505.6363636363 False False 13925 14307 5865 16187 2841 11622 1519 4862 9199 2247 2603 11768 1439 7526 2164 8906 17126 13315 2323 17146 15048 7670 6932 2933 5176 1682 2122 12393 2043 6238 1580 11970 6517 7038 17167 6768 10636 3978 12244 5334 15087 3043 4604 6459 4033 1950 7176 5090 2620 12124 4803 1928 2396 15755 4141 7426 14229 15558 12476 6932 3426 5881 13681 1329 2573 18572 2479 11086 14438 10891 8755 6315 4430 12421 1228 15024 2558 2908 15859 875 13494 1893 11440 2284 4684 1539 2152 8092 10002 1813.6000000000 135 10002 90 88 1811.5800000000 1814.2600000000 2.6800000000 287 1895 9.0000000000 2 6 1813.6500000000 672.9323443918 88 100 15840.5795454545 False False 12634 8867 8589 27257 27894 15645 27191 17794 16772 104 18980 27720 19435 13908 26501 1369 20684 24829 18143 21508 25476 10930 19411 18171 17394 128 18373 18978 26142 6433 68 11549 19499 924 26720 26019 7715 19283 8890 18218 10969 19455 6221 20909 18239 18509 12406 19594 26893 29678 17711 17996 17923 11272 24893 960 28808 25119 24281 1145 4021 5166 11177 29892 24145 20174 26361 10642 8786 13572 8704 9721 497 11001 77 13483 28866 97 14242 26257 21273 18691 13283 19349 7228 17633 19577 930 10003 1817.5500000000 135 10003 12 12 1817.0200000000 1817.8200000000 0.8000000000 287 1919 3.0000000000 1 1 1817.5500000000 12430.5000000000 12 67 12430.5000000000 False False 10526 13157 10011 4228 11911 11836 18107 12512 16555 12458 16589 11276 10004 1835.5700000000 135 10004 5 5 1835.3200000000 1835.6800000000 0.3600000000 294 1829 0.7282608695 45 92 1835.6200000000 339.6110052971 5 100 671.8000000000 False False 1315 538 464 169 873 10005 1840.1000000000 135 10005 87 83 1839.3800000000 1841.0800000000 1.7000000000 296 2625 6.0000000000 3 4 1840.3900000000 336.2312143934 83 100 239.5301204819 False False 93 136 159 200 120 180 279 273 147 2184 113 304 255 149 78 102 177 205 264 219 208 83 141 147 271 793 301 201 182 92 711 106 264 134 279 419 98 66 160 718 95 342 95 152 188 86 52 238 148 130 433 301 203 138 84 145 194 227 481 93 52 84 184 183 274 109 64 99 79 311 172 162 1406 200 108 260 333 98 55 62 486 164 100 10006 1851.0200000000 135 10006 91 86 1850.1300000000 1852.0800000000 1.9500000000 301 2495 0.4640000000 33 125 1851.0500000000 9916.7508615256 86 100 1583.5000000000 False False 2173 443 237 194 261 789 216 771 381 2185 315 79 2487 353 378 250 96 65 6821 4036 69 322 961 492 3212 1832 2176 97 79 461 1097 191 11177 195 126 9763 1596 543 252 11547 256 7893 154 9088 719 353 288 822 201 2030 8018 4445 358 453 320 113 143 350 263 230 335 186 283 5987 188 533 297 396 328 188 132 549 1422 2527 174 2152 572 78 87 5285 1872 174 206 6469 372 174 10007 1856.5100000000 135 10007 38 34 1856.1400000000 1857.0500000000 0.9100000000 303 2485 0.5000000000 3 4 1856.4800000000 100.0000000000 34 100 94.8235294117 False False 85 72 63 141 172 73 141 87 76 87 91 124 96 65 55 102 62 157 145 72 94 177 89 78 69 101 76 112 59 72 74 75 80 102 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 10008 1860.3600000000 135 10008 77 77 1859.8300000000 1861.1400000000 1.3100000000 304 2385 0.4844720496 32 161 1860.5200000000 4826.4884020125 77 100 1163.5324675324 False False 1427 213 165 107 148 442 115 423 118 1405 164 71 1600 229 225 134 5090 2544 54 181 672 327 2251 1123 1432 330 697 7748 104 6637 1051 360 137 7736 125 5313 91 6583 463 239 157 449 119 1165 5091 3441 163 295 210 64 152 145 96 190 110 190 4048 128 270 112 212 150 110 74 271 895 1622 113 1594 231 3493 1177 142 91 4226 208 114 10009 1865.9800000000 135 10009 10 10 1865.7600000000 1867.2500000000 1.4900000000 305 2332 13.5714285714 2 7 1865.9800000000 1257.3158977564 10 100 5719.5000000000 False False 60 109 61 13555 11623 6821 82 61 9264 15559 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 10010 1872.4200000000 135 10010 6 6 1871.9300000000 1872.5200000000 0.5900000000 307 2280 0.6451612903 12 62 1872.0900000000 585.8886063406 6 100 1181.1666666666 False False 1712 1246 923 83 1291 1832 10011 1876.6200000000 135 10011 90 83 1873.7600000000 1877.6000000000 3.8400000000 308 3236 13.0000000000 1 2 1876.8200000000 1043.7695322828 83 100 1048.0722891566 False False 857 252 203 93 223 505 444 608 290 2695 394 78 1483 157 229 112 96 3222 2183 69 145 435 560 1689 1677 1407 63 209 229 1207 178 6857 286 91 6156 774 308 131 7368 111 5231 4245 513 339 119 728 158 1131 4143 1772 110 351 313 101 66 346 264 116 131 421 259 4102 129 381 150 190 136 83 551 1971 1660 358 2657 294 200 70 3286 1076 329 116 3648 346 326 10012 1881.7800000000 135 10012 77 73 1880.9800000000 1882.5700000000 1.5900000000 311 3064 0.4814814814 17 81 1881.8200000000 5230.4549733065 73 100 1040.0410958904 False False 2950 142 157 118 79 281 81 791 408 689 230 2750 311 162 149 209 5999 4685 200 226 1039 753 1799 948 133 164 245 419 378 293 2285 678 214 1059 154 283 143 343 1103 745 247 589 133 101 1008 5670 5999 236 461 210 226 171 174 174 219 462 5498 187 241 218 481 220 198 455 3751 605 223 4229 2493 613 159 6140 337 10013 1883.7300000000 135 10013 10 10 1883.5100000000 1883.9900000000 0.4800000000 311 3134 9.0000000000 1 1 1883.7300000000 293.2000000000 10 100 293.2000000000 False False 505 180 389 233 342 114 115 425 495 134 10014 1893.5600000000 135 10014 44 43 1892.8400000000 1894.2400000000 1.4000000000 313 3300 1.3750000000 7 8 1893.6200000000 117.2686831897 43 100 182.3720930232 False False 562 190 179 81 230 262 187 56 149 205 114 53 318 60 123 279 139 203 75 161 1048 80 69 66 251 906 54 86 109 125 101 205 83 73 54 74 122 114 173 103 155 66 99 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 10015 1897.2500000000 135 10015 29 29 1896.6800000000 1897.6400000000 0.9600000000 314 3345 0.5263157894 21 38 1897.2500000000 713.1215076971 29 100 349.1379310344 False False 97 426 222 492 304 232 267 190 204 928 786 87 956 687 440 92 137 583 172 62 77 582 68 303 253 449 436 131 462 10016 1904.9500000000 135 10016 14 13 1903.4200000000 1906.3200000000 2.9000000000 315 9929 1.0000000000 1 1 1904.9500000000 151.4615384615 13 100 151.4615384615 False False 108 181 71 265 224 54 55 149 63 158 480 63 98 10017 1914.4600000000 135 10017 18 18 1913.7400000000 1914.8600000000 1.1200000000 316 2743 2.0000000000 1 1 1914.4600000000 79.3888888888 18 67 79.3888888888 False False 81 126 81 71 66 70 92 76 65 75 120 92 75 65 67 52 65 90 10018 1917.2500000000 135 10018 13 12 1916.1000000000 1917.9600000000 1.8600000000 316 2740 2.0000000000 1 1 1917.2500000000 246.6666666666 12 100 246.6666666666 False False 76 489 283 182 334 216 200 134 282 105 205 454 10019 1920.7800000000 135 10019 29 27 1920.0300000000 1921.9200000000 1.8900000000 316 2741 12.0000000000 1 1 1920.7800000000 144.0740740740 27 100 144.0740740740 False False 225 115 100 94 146 63 53 119 61 77 167 111 113 71 174 92 623 150 629 61 79 117 105 76 97 115 57 10020 1927.7200000000 135 10020 14 13 1926.7400000000 1928.6900000000 1.9500000000 322 2782 0.5833333333 3 24 1927.8200000000 186.0212026058 13 83 142.3076923076 False False 196 54 96 83 56 94 104 105 77 384 98 427 76 10021 1932.6500000000 135 10021 37 36 1931.9800000000 1933.2200000000 1.2400000000 323 2970 0.7500000000 3 4 1932.6800000000 100.5612858862 36 100 101.1944444444 False False 87 210 80 84 77 92 83 73 59 101 82 57 104 100 62 142 118 73 161 67 172 138 85 120 111 145 91 118 64 114 102 73 117 99 112 70 10022 1940.1100000000 135 10022 88 88 1939.5000000000 1940.7500000000 1.2500000000 326 2909 18.0000000000 1 2 1940.1700000000 654.7441868742 88 100 3796.7500000000 False False 1278 1070 1083 6463 3141 2535 3870 5888 1724 533 6951 5430 3283 2075 3950 550 1023 7272 8534 2517 1662 1869 6683 5559 9462 548 11518 1284 1840 1099 85 1063 12031 304 2022 9938 893 5458 1027 17589 879 8901 963 11067 10786 7126 2211 7399 4065 3913 11868 7026 7576 898 5289 314 3925 1172 9109 528 418 458 1105 2165 4850 2127 3724 1154 1088 3210 1111 1381 137 2737 102 1547 3723 475 2844 1512 1812 5897 1610 6847 1295 8963 5443 260 10023 1945.6700000000 135 10023 96 86 1944.0500000000 1947.4800000000 3.4300000000 327 3004 0.2692307692 2 26 1946.5800000000 1741.2384038066 86 100 390.6395348837 False False 139 301 386 568 363 637 72 99 592 2445 543 871 57 258 350 233 297 535 166 194 436 194 214 115 139 1929 82 416 157 525 1626 181 154 59 333 124 113 116 138 105 313 150 168 193 600 363 236 133 359 706 126 278 103 234 482 370 316 159 760 160 344 93 390 54 330 860 282 186 213 270 137 183 1964 52 180 3529 223 109 285 198 98 384 93 136 268 263 10024 1953.9200000000 135 10024 5 5 1953.7100000000 1954.6600000000 0.9500000000 330 3688 0.7500000000 21 32 1954.0400000000 194.3590357145 5 83 211.0000000000 False False 114 330 140 325 146 10025 1959.7900000000 135 10025 84 81 1958.8900000000 1960.8800000000 1.9900000000 332 5920 1.0000000000 2 2 1959.8200000000 100.0000000000 81 100 198.3333333333 False False 155 97 166 326 129 417 83 127 203 254 518 136 114 149 217 99 291 143 560 105 198 110 265 160 198 111 146 129 249 74 201 126 341 71 110 341 106 145 196 78 109 187 794 541 230 123 159 251 135 116 520 197 117 77 192 231 126 69 204 176 116 179 159 112 285 215 85 290 203 196 180 179 185 93 226 95 573 92 111 214 79 10026 1964.4600000000 135 10026 12 12 1963.9300000000 1964.8000000000 0.8700000000 334 3701 0.1111111111 12 27 1964.4600000000 130.4833233984 12 100 81.5000000000 False False 112 63 64 123 78 100 81 62 60 78 91 66 10027 1972.0500000000 135 10027 7 6 1971.7600000000 1973.1200000000 1.3600000000 335 9928 1.0000000000 1 1 1972.0500000000 109.3333333333 6 80 109.3333333333 False False 77 88 81 95 87 228 10028 1978.5400000000 135 10028 75 67 1977.5300000000 1979.3800000000 1.8500000000 336 3718 0.1333333333 3 30 1978.5000000000 289.4528339274 67 100 119.5820895522 False False 89 108 75 139 136 62 118 115 127 106 206 96 62 110 180 125 124 197 73 156 138 218 126 110 119 81 215 138 169 74 105 329 84 162 159 158 106 63 129 150 133 136 91 84 53 133 182 154 52 62 108 61 92 130 84 99 75 62 82 123 87 116 153 114 65 162 82 10029 1984.1200000000 135 10029 5 5 1984.0400000000 1984.3700000000 0.3300000000 338 3740 0.9551282051 54 156 1984.1200000000 1384.7719977593 5 100 1973.4000000000 False False 2638 1886 1195 1224 2924 10030 1987.4200000000 135 10030 50 49 1986.6600000000 1988.5000000000 1.8400000000 338 3749 0.6666666666 20 21 1987.4500000000 118.6417127065 49 100 207.1632653061 False False 178 123 65 201 275 204 159 189 136 186 454 62 242 274 268 327 101 236 74 182 243 341 172 253 421 245 238 148 160 355 396 506 175 133 70 204 145 167 65 268 69 112 65 97 54 249 277 372 215 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 10031 1997.3200000000 135 10031 88 88 1996.7300000000 1998.1200000000 1.3900000000 341 3840 0.9240506329 43 79 1997.3400000000 260.1014927385 88 100 580.6136363636 False False 156 350 615 1328 742 677 334 822 954 444 657 2390 754 311 523 59 525 1744 633 465 1034 407 806 920 674 290 842 843 250 288 229 693 669 129 557 528 111 317 364 1419 226 549 178 362 1058 560 265 835 652 1162 1148 556 560 289 487 85 1008 1169 1650 79 267 195 229 688 713 569 209 754 317 358 470 265 69 672 271 486 339 429 1048 313 603 561 225 231 294 1036 672 80 10032 2003.4500000000 135 10032 7 7 2002.6900000000 2003.9500000000 1.2600000000 344 3916 3.0000000000 1 1 2003.4500000000 133.8571428571 7 83 133.8571428571 False False 139 246 130 58 60 191 113 10033 2045.7100000000 135 10033 47 40 2044.3500000000 2046.9400000000 2.5900000000 359 6963 1.0000000000 2 2 2045.7800000000 100.0000000000 40 80 83.0500000000 False False 82 80 121 87 70 162 66 109 78 77 77 78 80 69 123 60 75 56 81 121 99 70 105 66 100 63 57 89 60 70 95 57 62 55 93 144 69 77 58 81 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10034 2079.0900000000 135 10034 88 88 2078.5100000000 2080.3200000000 1.8100000000 374 3443 0.7272727272 22 99 2079.0900000000 1471.2032124545 88 100 6963.8863636363 False False 4140 3165 9800 4950 14217 18842 5319 8032 18006 16411 5778 7385 4218 3495 17433 1710 4506 7393 8650 6024 5594 2512 8005 5744 7334 15551 8737 3351 1887 7767 15492 5421 9283 725 4983 8816 2723 6296 2441 13915 3501 6401 1607 8507 11346 4887 2898 6064 18054 3695 9521 7262 8844 3707 4982 1100 3933 4868 5940 1333 9105 3083 3471 2146 18671 6218 17753 14156 2841 4793 4228 2084 578 5161 5635 4177 6973 18938 8131 1829 3858 6596 2667 4457 1415 9568 18861 928 10035 2091.5800000000 135 10035 56 47 2090.2800000000 2092.6200000000 2.3400000000 378 9927 1.0000000000 1 1 2091.5800000000 111.8297872340 47 100 111.8297872340 False False 75 60 151 79 107 76 280 69 115 57 75 144 145 62 72 119 128 183 119 163 136 211 136 114 64 95 60 204 156 100 68 70 69 61 82 72 98 69 68 124 90 67 269 149 59 213 73 10036 2099.0700000000 135 10036 24 19 2097.9900000000 2100.2100000000 2.2200000000 380 3645 0.6307692307 30 65 2098.4600000000 767.4555546567 19 100 295.4210526315 False False 58 112 82 957 83 81 62 771 654 68 61 70 66 61 149 76 98 622 1482 10037 2136.3400000000 135 10037 65 62 2134.6400000000 2136.7900000000 2.1500000000 394 4419 0.7894736842 19 38 2136.2100000000 572.3549906819 62 100 256.3387096774 False False 99 222 288 140 86 952 130 359 163 62 61 242 350 257 134 260 156 145 393 690 224 186 620 90 390 287 320 59 116 233 589 307 327 376 249 126 82 144 249 237 161 301 242 90 214 253 313 242 140 216 61 73 697 120 1300 60 235 185 84 138 272 96 10038 2142.2800000000 135 10038 73 73 2141.6100000000 2144.9300000000 3.3200000000 395 4300 0.9328859060 40 149 2142.3100000000 6363.9088877104 73 100 5539.0821917808 False False 1307 7828 1452 13119 1140 2953 6296 4401 2237 15940 2204 1141 2356 10318 14207 4302 1960 10918 628 3638 4333 16385 4018 7682 1303 2101 15564 13312 12731 887 2055 8215 17816 10594 13694 442 14830 4509 2462 699 5982 1855 10285 4011 3844 4931 10735 4417 10660 10906 12929 1361 910 10164 2779 2023 2033 3121 8760 1391 334 692 2955 1640 70 579 8492 2887 856 2050 319 4774 3631 10039 2159.0000000000 135 10039 18 17 2158.2300000000 2159.5600000000 1.3300000000 400 4273 5.0000000000 1 1 2159.0000000000 106.4117647058 17 100 106.4117647058 False False 64 58 63 87 68 203 118 82 73 54 169 222 92 77 126 68 185 10040 2171.5000000000 135 10040 31 29 2170.8100000000 2172.9000000000 2.0900000000 401 4249 0.2000000000 24 35 2171.4900000000 282.0941586090 29 100 112.8965517241 False False 71 95 107 192 56 82 79 61 65 130 310 59 66 85 53 321 305 71 69 82 273 89 90 63 59 61 155 65 60 10041 2181.0900000000 135 10041 18 18 2180.4600000000 2182.0300000000 1.5700000000 402 4507 4.0000000000 1 1 2181.0900000000 73.1666666666 18 83 73.1666666666 False False 60 77 56 96 76 63 52 121 64 58 61 76 81 97 71 67 58 83 10042 2200.2900000000 135 10042 15 15 2199.6400000000 2201.2400000000 1.6000000000 411 9294 1.0000000000 2 2 2200.2900000000 100.0000000000 15 67 81.9333333333 False False 73 109 119 88 55 71 55 99 67 75 117 66 53 57 125 10043 2225.0400000000 135 10043 19 18 2223.8900000000 2225.7000000000 1.8100000000 420 4486 2.0000000000 1 1 2225.0400000000 75.0555555555 18 83 75.0555555555 False False 60 72 75 61 112 56 65 80 104 70 69 59 66 83 90 64 70 95 10044 2244.7700000000 135 10044 85 85 2241.5800000000 2245.7100000000 4.1300000000 427 3953 0.8695652173 22 92 2244.8500000000 5919.0713729323 85 100 1332.9176470588 False False 852 1202 1010 4713 677 1643 77 1902 2242 196 999 3762 1152 615 1454 125 2477 4086 1623 993 2999 428 2258 1262 2286 68 94 1333 2059 457 54 681 1984 3563 1645 564 882 936 3467 1117 1702 274 1986 1708 1016 68 395 1786 787 3600 1689 1348 1595 1361 797 101 3609 3155 4957 86 592 302 1109 1193 1048 809 1521 1085 1137 489 358 603 125 1329 151 902 87 2296 1172 596 831 227 1801 1494 84 10045 2249.3000000000 135 10045 5 5 2248.4100000000 2250.2600000000 1.8500000000 429 9923 1.5000000000 1 2 2249.1900000000 131.5376888028 5 100 269.0000000000 False False 370 170 103 172 530 10046 2266.1100000000 135 10046 7 5 2264.8200000000 2266.8600000000 2.0400000000 432 9922 1.0000000000 1 1 2266.1100000000 77.0000000000 5 33 77.0000000000 False False 77 59 73 67 109 10047 2289.5900000000 135 10047 126 66 2284.7400000000 2293.3100000000 8.5700000000 438 4067 0.9178082191 37 146 2286.2100000000 1963.1510182141 66 100 7793.0303030303 False False 8952 5490 8001 7687 412 11905 11120 13284 6754 5888 10094 14676 12321 6778 3679 9655 7645 14853 197 15418 4522 150 1676 13589 8569 10560 5728 6108 5778 16077 7877 11448 2229 13149 15506 12604 3904 5530 7116 16270 14206 14706 7566 2835 6812 6629 8979 66 1346 6893 11887 6491 4005 2168 3864 3490 182 10977 365 4237 5393 15358 5562 11380 1771 13973 10048 2301.7100000000 135 10048 29 27 2300.9400000000 2302.2300000000 1.2900000000 440 4663 18.0000000000 2 2 2301.7400000000 100.0000000000 27 100 287.2222222222 False False 251 56 59 55 93 437 864 406 91 99 97 56 176 101 63 78 165 104 119 755 1046 359 350 625 153 106 991 10049 2304.4400000000 135 10049 15 13 2303.7600000000 2305.7700000000 2.0100000000 441 4708 1.3571428571 3 14 2304.2000000000 669.6210458312 13 100 274.3076923076 False False 81 76 815 51 62 484 123 358 116 62 77 498 763 10050 2326.0200000000 135 10050 6 5 2325.7000000000 2326.2300000000 0.5300000000 450 9958 1.0000000000 1 1 2326.0200000000 104.4000000000 5 100 104.4000000000 False False 167 76 68 112 99 10051 2352.1000000000 135 10051 10 10 2351.3000000000 2352.5000000000 1.2000000000 462 5636 2.0000000000 1 1 2352.1000000000 82.3000000000 10 67 82.3000000000 False False 125 90 72 60 52 90 91 88 67 88 10052 2353.9400000000 135 10052 6 6 2353.3400000000 2354.1600000000 0.8200000000 462 5632 0.6000000000 1 5 2352.5800000000 156.4973485899 6 100 141.1666666666 False False 209 145 84 59 167 183 10053 2359.5300000000 135 10053 83 80 2358.9600000000 2360.4000000000 1.4400000000 463 4760 0.8135593220 44 59 2359.5600000000 136.7768256507 80 100 222.8375000000 False False 298 113 104 302 97 257 169 291 231 162 316 423 135 194 253 331 339 410 311 303 449 238 253 205 223 123 135 104 241 125 340 140 178 252 106 401 146 185 270 333 140 79 201 124 152 313 389 631 201 170 179 224 232 284 188 115 115 174 222 105 317 129 180 135 211 117 109 107 244 209 156 257 161 175 365 171 108 542 190 220 10054 2369.2000000000 135 10054 5 5 2369.0600000000 2369.5200000000 0.4600000000 466 4738 0.7195121951 25 82 2369.3500000000 424.3278781635 5 100 684.4000000000 False False 930 593 484 204 1211 10055 2388.2000000000 135 10055 5 5 2387.3600000000 2388.5400000000 1.1800000000 473 9959 1.0000000000 1 1 2388.2000000000 74.4000000000 5 33 74.4000000000 False False 78 50 138 55 51 10056 2409.0000000000 135 10056 5 5 2408.5700000000 2409.2700000000 0.7000000000 481 4531 0.8095238095 20 84 2409.0200000000 929.6476739463 5 100 1526.6000000000 False False 1984 1487 1077 717 2368 10057 2411.6600000000 135 10057 13 12 2410.9100000000 2412.1700000000 1.2600000000 481 6205 2.0000000000 1 1 2411.6600000000 71.6666666666 12 67 71.6666666666 False False 62 76 69 76 107 68 67 68 93 54 64 56 10058 2414.6300000000 135 10058 5 5 2414.2600000000 2415.1000000000 0.8400000000 481 4532 0.4444444444 22 45 2414.5400000000 295.1765191062 5 100 355.6000000000 False False 521 226 242 204 585 10059 2446.1900000000 135 10059 11 5 2444.8200000000 2447.6400000000 2.8200000000 491 9956 1.0000000000 1 1 2446.1900000000 272.4000000000 5 100 272.4000000000 False False 380 241 94 93 554 10060 2458.2400000000 135 10060 11 11 2457.6400000000 2458.5400000000 0.9000000000 492 5571 2.1666666666 3 6 2458.4300000000 154.8898256111 11 100 736.0000000000 False False 59 1943 60 63 1745 51 1118 63 761 2169 64 10061 2515.3800000000 135 10061 16 14 2514.5800000000 2516.7200000000 2.1400000000 510 4608 0.2187500000 17 32 2515.3500000000 236.4043746461 14 67 148.5000000000 False False 97 280 241 95 164 182 157 62 197 55 219 82 168 80 10062 2550.6400000000 135 10062 9 9 2549.9900000000 2551.3800000000 1.3900000000 517 9957 1.0000000000 1 1 2550.6400000000 78.4444444444 9 83 78.4444444444 False False 69 71 78 90 58 88 110 70 72 10063 2569.6400000000 135 10063 18 16 2568.9800000000 2570.8800000000 1.9000000000 524 6180 0.3636363636 4 11 2569.4600000000 237.0127775961 16 100 131.0000000000 False False 93 202 118 60 223 121 110 58 120 56 368 64 196 52 155 100 10064 2621.1900000000 135 10064 88 88 2619.3100000000 2622.8200000000 3.5100000000 531 5034 11.0000000000 3 9 2621.2100000000 1138.3935001521 88 100 7872.0113636363 False False 7519 6514 3889 8892 7563 11067 11776 10934 9449 1396 11709 8063 10286 7989 11128 4648 5090 11402 12464 10540 8371 4245 12409 11322 12125 916 10883 4603 7956 6102 703 3539 13054 2070 8290 12293 4772 10564 4455 9519 7709 12443 2567 12016 9578 12413 4663 10413 9431 8961 10464 12729 12949 7036 9035 2849 11907 7324 9290 3344 3260 3716 5728 10798 12327 10669 11280 8285 4579 5953 4964 3625 1239 5862 960 8909 12942 1937 9072 8293 6420 11438 4292 10607 2257 12097 10923 2675 10065 2624.4800000000 135 10065 9 9 2623.8800000000 2625.0200000000 1.1400000000 532 8437 0.3500000000 16 20 2624.4900000000 129.7398239337 9 83 7711.2222222222 False False 6551 4668 10498 10006 7166 7555 6756 9091 7110 10066 2668.3100000000 135 10066 10 8 2667.8700000000 2669.1300000000 1.2600000000 546 4950 9.0000000000 1 1 2668.3100000000 122.3750000000 8 100 122.3750000000 False False 70 134 95 68 118 128 197 169 10067 2693.4200000000 135 10067 6 5 2693.0100000000 2694.5700000000 1.5600000000 554 9954 1.0000000000 1 1 2693.4200000000 74.6000000000 5 33 74.6000000000 False False 87 55 78 76 77 10068 2700.9200000000 135 10068 24 18 2699.5400000000 2701.9400000000 2.4000000000 556 4882 0.2500000000 10 12 2700.9600000000 168.5344761782 18 100 98.6666666666 False False 61 122 68 62 79 113 112 71 70 90 76 77 63 100 132 123 276 81 10069 2705.5400000000 135 10069 8 6 2703.9700000000 2706.0200000000 2.0500000000 557 9955 1.0000000000 1 1 2705.5400000000 69.3333333333 6 33 69.3333333333 False False 82 68 62 66 74 64 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 10070 2716.5000000000 135 10070 5 5 2716.1600000000 2717.1000000000 0.9400000000 561 4902 0.8550724637 70 138 2716.5000000000 498.8826422098 5 100 490.2000000000 False False 470 329 394 259 999 10071 2722.0200000000 135 10071 23 21 2720.9500000000 2722.5400000000 1.5900000000 562 4830 2.8666666666 3 15 2722.0100000000 688.5452789733 21 100 270.8571428571 False False 937 67 86 56 97 581 86 462 122 106 166 78 242 117 72 61 100 68 577 1542 65 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 10072 2733.5600000000 135 10072 11 11 2732.9100000000 2734.0900000000 1.1800000000 565 4805 0.3170731707 19 41 2733.5600000000 216.7698063934 11 100 145.8181818181 False False 118 88 96 252 76 224 252 89 110 125 174 10073 2742.4700000000 135 10073 8 5 2741.5300000000 2743.0600000000 1.5300000000 567 4880 4.0000000000 1 1 2742.4700000000 115.6000000000 5 100 115.6000000000 False False 122 86 64 77 229 10074 2788.6300000000 135 10074 13 11 2787.1000000000 2790.1100000000 3.0100000000 576 9952 1.0000000000 1 1 2788.6300000000 61.7272727272 11 33 61.7272727272 False False 62 66 70 65 58 54 59 61 64 68 52 10075 2801.6600000000 135 10075 15 12 2800.5700000000 2803.4300000000 2.8600000000 578 9951 1.0000000000 1 1 2801.6600000000 82.0000000000 12 100 82.0000000000 False False 86 61 67 72 79 118 85 82 55 66 108 105 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 10076 2807.3700000000 135 10076 7 6 2806.6400000000 2808.1800000000 1.5400000000 579 5267 0.7272727272 50 55 2807.0300000000 140.3564364609 6 100 200.5000000000 False False 312 148 133 70 152 388 10077 2809.3500000000 135 10077 12 10 2808.9900000000 2810.5500000000 1.5600000000 579 5279 1.0000000000 3 7 2809.4200000000 118.0468795020 10 67 83.0000000000 False False 68 79 57 56 162 90 71 95 75 77 10078 2819.5200000000 135 10078 10 8 2818.2600000000 2820.8800000000 2.6200000000 581 9953 1.0000000000 1 1 2819.5200000000 87.0000000000 8 33 87.0000000000 False False 54 76 67 160 88 99 70 82 10079 2833.3200000000 135 10079 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 77 162 2833.0900000000 737.7556145010 5 100 1128.4000000000 False False 1156 611 853 563 2459 10080 2866.1800000000 135 10080 6 5 2866.0900000000 2866.4600000000 0.3700000000 593 5212 35.0000000000 1 1 2866.1800000000 212.4000000000 5 100 212.4000000000 False False 223 89 169 132 449 10081 2914.1600000000 135 10081 6 6 2913.4900000000 2914.6600000000 1.1700000000 602 9948 1.0000000000 1 1 2914.1600000000 65.3333333333 6 33 65.3333333333 False False 54 59 78 68 70 63 10082 3084.5600000000 135 10082 9 9 3084.1500000000 3085.8000000000 1.6500000000 638 9947 1.0000000000 1 1 3084.5600000000 67.6666666666 9 33 67.6666666666 False False 63 68 70 67 62 78 73 56 72 10083 3095.8400000000 135 10083 5 5 3095.4200000000 3096.1400000000 0.7200000000 641 5118 0.6363636363 33 55 3095.7300000000 238.8849840673 5 100 275.0000000000 False False 360 126 203 127 559 10084 3345.6200000000 135 10084 36 28 3343.9000000000 3347.2700000000 3.3700000000 697 5133 0.4736842105 14 38 3345.5100000000 347.8045661280 28 100 130.0000000000 False False 87 91 73 352 127 101 62 63 180 96 95 70 187 73 67 94 91 187 208 87 62 124 76 134 600 82 67 104 10085 3911.1000000000 135 10085 6 6 3910.4000000000 3911.7400000000 1.3400000000 867 9950 1.0000000000 1 1 3911.1000000000 57.1666666666 6 33 57.1666666666 False False 55 68 50 53 66 51 10086 984.0600000000 136 10086 22 22 983.4300000000 985.5500000000 2.1200000000 1 7067 1.6666666666 3 3 984.2000000000 100.0000000000 22 67 158.4545454545 False False 76 328 59 155 106 92 107 102 67 86 150 139 108 164 136 78 135 120 346 649 64 219 10087 1014.0100000000 136 10087 55 42 1011.6300000000 1015.9300000000 4.3000000000 10 9949 1.0000000000 1 1 1014.0100000000 91.6904761904 42 100 91.6904761904 False False 72 130 63 68 82 62 82 84 109 84 85 65 147 91 58 70 109 77 131 86 111 104 72 108 74 58 138 72 122 55 72 77 103 75 134 110 80 78 111 126 109 107 10088 1024.8000000000 136 10088 98 94 1024.2800000000 1025.2400000000 0.9600000000 12 9943 1.0000000000 1 1 1024.8000000000 153.2765957446 94 100 153.2765957446 False False 139 118 160 154 143 177 342 182 186 158 121 209 201 209 119 172 243 134 273 275 109 127 120 169 190 116 171 165 157 193 98 225 108 126 143 107 157 108 112 103 169 183 71 105 132 127 104 115 127 122 124 128 95 127 195 164 141 116 136 122 147 157 109 134 98 107 209 121 224 147 275 72 118 156 115 112 127 167 161 115 130 105 316 309 152 174 203 106 151 129 135 240 122 143 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 10089 1031.4200000000 136 10089 94 94 1031.0800000000 1031.7500000000 0.6700000000 15 5 0.9473684210 9 19 1031.4200000000 381.0270268035 94 100 1124.9255319148 False False 1241 1074 1537 786 1166 1919 1549 1550 1705 804 730 1250 1057 1467 841 1203 1368 1004 1265 1769 1401 935 1081 1264 1277 469 773 1696 1321 930 1103 485 907 1425 901 1703 1667 1063 988 1054 2001 1380 1233 784 1068 966 528 398 791 1549 1036 502 609 1847 1550 1304 1106 1112 1033 391 925 1555 1311 1123 786 869 1467 379 1189 1348 1852 944 405 1310 962 1222 836 820 888 897 513 1389 1561 638 1501 886 1348 1591 1295 530 613 1844 1129 901 10090 1049.5500000000 136 10090 5 5 1049.4400000000 1050.4000000000 0.9600000000 20 9942 1.0000000000 1 1 1049.5500000000 64.2000000000 5 33 64.2000000000 False False 58 66 67 66 64 10091 1060.7100000000 136 10091 5 5 1060.4900000000 1060.9900000000 0.5000000000 21 27 0.6956521739 43 46 1060.6400000000 136.8072574367 5 100 481.6000000000 False False 443 468 490 332 675 10092 1089.8200000000 136 10092 35 31 1088.2400000000 1090.9300000000 2.6900000000 27 9945 1.0000000000 1 1 1089.8200000000 75.8064516129 31 83 75.8064516129 False False 84 80 101 67 90 74 55 57 97 115 67 87 100 87 72 53 75 82 70 91 56 65 70 89 66 60 64 54 97 54 71 10093 1103.6200000000 136 10093 84 77 1102.7300000000 1104.2300000000 1.5000000000 30 9946 1.0000000000 1 1 1103.6200000000 107.9870129870 77 100 107.9870129870 False False 82 86 69 142 63 95 94 70 82 138 79 146 142 59 115 139 97 72 81 67 147 72 71 57 118 125 139 62 103 104 91 86 144 144 115 83 109 204 56 123 68 67 53 98 83 114 146 121 126 143 188 140 144 80 57 69 65 109 95 165 51 147 231 186 178 66 79 83 199 132 70 81 85 113 143 67 202 10094 1131.3900000000 136 10094 47 45 1130.4200000000 1132.3700000000 1.9500000000 36 9944 1.0000000000 1 1 1131.3900000000 104.1111111111 45 100 104.1111111111 False False 80 69 52 82 121 74 63 80 96 67 127 398 70 120 180 66 98 61 129 94 104 83 115 81 102 131 114 76 82 128 135 72 51 99 61 67 82 66 181 83 68 176 75 92 234 10095 1140.9400000000 136 10095 5 5 1140.1700000000 1141.4300000000 1.2600000000 38 106 1.0000000000 7 43 1140.7500000000 1138.2259773971 5 100 4736.0000000000 False False 5728 3874 4761 1225 8092 10096 1144.9100000000 136 10096 46 39 1142.9700000000 1147.6800000000 4.7100000000 40 9939 1.0000000000 1 1 1144.9100000000 78.6666666666 39 100 78.6666666666 False False 71 80 72 61 92 61 89 78 75 86 98 91 63 78 78 92 70 56 108 72 67 65 86 104 108 71 85 56 65 59 75 145 57 62 77 83 54 118 60 10097 1170.1600000000 136 10097 11 10 1169.3100000000 1171.0900000000 1.7800000000 46 9938 1.0000000000 1 1 1170.1600000000 64.1000000000 10 67 64.1000000000 False False 52 54 55 74 79 71 74 61 60 61 10098 1197.3600000000 136 10098 94 94 1196.6800000000 1198.5400000000 1.8600000000 53 8393 0.5714285714 4 7 1197.3500000000 335.2466216922 94 100 860.7978723404 False False 855 1236 962 440 476 1282 899 1356 1467 544 894 449 849 1400 587 1371 1221 481 965 877 1272 923 798 1020 1010 479 457 684 736 429 888 634 1286 636 859 874 1069 635 1420 1049 674 1072 691 821 796 599 941 573 933 1058 684 486 670 667 749 848 1240 1029 861 541 486 1289 958 1272 616 1261 988 442 773 929 1367 693 490 1000 1031 1244 827 815 752 1044 662 1209 527 715 1245 480 1001 619 838 554 768 686 750 882 10099 1236.8400000000 136 10099 52 43 1236.0700000000 1237.5700000000 1.5000000000 67 9937 1.0000000000 1 1 1236.8400000000 71.7906976744 43 67 71.7906976744 False False 72 67 69 70 78 77 98 93 70 53 94 78 63 58 69 81 95 69 94 70 65 50 66 108 51 69 87 53 58 65 58 79 80 66 66 73 84 58 61 59 76 65 72 10100 1255.2200000000 136 10100 106 84 1252.8200000000 1256.2700000000 3.4500000000 71 9941 1.0000000000 1 1 1255.2200000000 178.5714285714 84 100 178.5714285714 False False 131 157 74 102 78 111 221 227 277 164 126 379 241 92 178 256 205 318 212 288 189 220 251 245 289 184 174 168 108 289 128 232 155 117 139 139 334 278 111 117 172 174 168 94 199 68 89 198 157 222 121 150 157 113 228 78 169 171 269 169 120 166 119 131 129 153 234 255 213 156 206 241 243 220 186 247 83 86 152 112 108 320 76 174 10101 1259.2800000000 136 10101 91 82 1258.8400000000 1260.0300000000 1.1900000000 72 5999 1.5000000000 2 2 1259.3200000000 100.0000000000 82 100 119.0243902439 False False 96 97 88 85 137 99 120 138 463 62 94 135 84 154 100 90 101 143 110 83 129 98 95 260 97 76 128 387 85 121 66 114 64 61 74 144 137 96 75 109 66 107 114 89 112 59 97 129 123 125 98 101 53 134 76 136 80 112 129 125 106 147 110 86 96 106 176 86 111 257 117 95 532 136 94 84 68 66 70 112 60 85 10102 1263.1400000000 136 10102 87 87 1262.6200000000 1263.8500000000 1.2300000000 73 5372 8.6666666666 2 3 1263.1600000000 206.4609827157 87 100 579.1034482758 False False 893 363 413 222 287 657 273 563 526 143 1235 424 463 764 426 228 225 318 726 1746 485 498 621 1448 549 262 1471 367 173 294 951 693 144 377 639 785 584 357 997 486 485 426 543 1443 1729 794 591 412 294 1539 871 845 321 789 200 238 484 271 137 318 291 332 260 352 1553 273 477 286 561 624 468 127 664 148 1177 223 119 948 152 532 653 1033 1339 363 981 418 222 10103 1296.3800000000 136 10103 8 8 1295.9800000000 1296.7700000000 0.7900000000 85 9940 1.0000000000 1 1 1296.3800000000 77.5000000000 8 67 77.5000000000 False False 70 77 85 98 88 59 81 62 10104 1303.7700000000 136 10104 5 5 1303.3400000000 1304.4700000000 1.1300000000 89 9934 1.0000000000 1 1 1303.7700000000 2856.8000000000 5 80 2856.8000000000 False False 4666 2274 2278 52 5014 10105 1308.7600000000 136 10105 96 61 1306.7200000000 1310.2100000000 3.4900000000 90 9933 1.0000000000 1 1 1308.7600000000 88.2295081967 61 100 88.2295081967 False False 66 64 79 59 112 111 74 107 86 102 84 123 80 64 125 94 57 85 79 111 86 85 97 96 86 153 90 117 70 120 58 91 95 53 157 64 72 61 75 65 95 73 81 82 92 81 131 65 69 114 101 101 58 55 160 63 81 59 65 140 63 10106 1320.2000000000 136 10106 48 43 1319.7600000000 1320.8300000000 1.0700000000 95 297 0.2857142857 6 7 1320.2300000000 108.3505948662 43 100 88.5813953488 False False 117 60 70 133 99 127 156 78 88 112 111 133 68 99 88 102 128 55 69 60 68 72 82 64 156 89 62 94 113 57 81 81 76 117 78 90 66 60 68 64 75 79 64 10107 1462.7700000000 136 10107 66 64 1461.9800000000 1464.1100000000 2.1300000000 150 557 2.9285714285 7 14 1462.8600000000 1542.5525915619 64 100 462.5781250000 False False 62 179 1999 730 680 2437 133 2168 206 471 100 1126 452 586 75 356 68 134 244 1132 206 302 652 111 660 462 468 172 1057 240 505 583 246 135 54 143 586 394 274 202 80 491 344 566 62 1009 59 234 834 78 822 1650 207 139 71 79 132 54 80 209 51 138 59 1367 10108 1477.2700000000 136 10108 87 86 1476.5000000000 1478.1700000000 1.6700000000 156 760 24.0000000000 1 4 1477.3400000000 369.7504685983 86 100 950.9651162790 False False 2091 1183 1135 597 282 2333 1130 1799 425 715 281 156 2681 252 1102 1041 335 611 2635 1076 2083 851 705 410 276 781 1077 61 919 260 1243 673 585 1599 770 1802 1154 852 492 1143 300 1295 558 879 434 2036 910 187 317 1294 703 588 1046 677 660 411 1146 474 798 748 976 1097 75 254 2776 404 1672 946 1493 1488 1666 403 1635 271 2111 115 398 2521 1266 497 1622 677 1023 382 245 713 10109 1495.8700000000 136 10109 9 6 1494.9200000000 1497.0100000000 2.0900000000 161 9936 1.0000000000 2 2 1497.0700000000 100.0000000000 6 50 114.1666666666 False False 113 105 102 96 85 184 10110 1508.5800000000 136 10110 5 5 1508.2800000000 1509.1400000000 0.8600000000 165 628 0.7500000000 8 12 1508.6500000000 155.7828215838 5 100 182.2000000000 False False 220 168 174 86 263 10111 1521.8300000000 136 10111 58 50 1521.1800000000 1522.5600000000 1.3800000000 170 9935 1.0000000000 1 1 1521.8300000000 80.7400000000 50 100 80.7400000000 False False 58 68 59 104 97 53 118 73 69 69 65 52 58 84 62 84 108 83 75 80 103 132 85 129 70 77 123 60 82 116 59 56 125 55 77 58 82 54 145 76 80 64 84 70 61 69 87 73 84 82 10112 1524.6100000000 136 10112 5 5 1524.3300000000 1524.9100000000 0.5800000000 170 689 0.3333333333 2 6 1522.6800000000 100.0000000000 5 100 297.6000000000 False False 536 276 214 186 276 10113 1528.2000000000 136 10113 20 18 1527.7100000000 1528.9200000000 1.2100000000 171 856 0.1666666666 17 18 1528.4500000000 121.0344003315 18 50 71.5000000000 False False 55 64 64 81 60 68 63 134 75 66 82 59 75 63 78 66 81 53 10114 1545.2000000000 136 10114 7 7 1544.8100000000 1545.3400000000 0.5300000000 179 897 1.5000000000 1 2 1545.2700000000 100.0000000000 7 60 70.5714285714 False False 58 82 90 50 55 72 87 10115 1571.5400000000 136 10115 55 55 1570.4500000000 1572.0300000000 1.5800000000 191 1118 1.5000000000 1 2 1571.5200000000 100.0471540344 55 100 126.9090909090 False False 65 55 140 80 140 177 134 248 302 81 62 124 135 73 299 108 163 139 95 135 118 85 198 126 99 58 143 116 68 152 93 74 133 59 134 234 204 65 67 71 86 160 110 92 141 52 57 86 127 281 84 194 61 214 183 10116 1601.9900000000 136 10116 15 11 1600.9400000000 1602.4100000000 1.4700000000 206 939 1.6666666666 3 3 1601.9900000000 100.0000000000 11 100 97.5454545454 False False 85 82 94 59 94 132 116 85 124 113 89 10117 1612.9100000000 136 10117 27 21 1611.6500000000 1614.1500000000 2.5000000000 210 987 0.7777777777 9 9 1612.9100000000 100.0000000000 21 100 106.1904761904 False False 92 65 129 179 149 74 66 72 68 89 82 106 78 134 138 142 107 110 85 84 181 10118 1629.2100000000 136 10118 44 42 1628.2000000000 1629.9100000000 1.7100000000 220 1259 0.8400000000 103 125 1629.1000000000 618.4630192772 42 100 712.7857142857 False False 926 209 166 1223 1377 707 167 1652 1528 552 126 1635 86 58 196 656 70 342 2011 1044 407 66 1860 1308 1340 178 167 137 1936 118 449 104 97 1545 72 94 1226 810 682 353 2012 245 10119 1632.5000000000 136 10119 35 31 1631.4100000000 1633.8000000000 2.3900000000 221 9970 1.0000000000 1 1 1632.5000000000 82.3548387096 31 60 82.3548387096 False False 52 68 85 95 103 96 77 116 112 130 75 73 70 89 95 72 65 65 93 67 71 66 72 75 107 66 95 109 61 58 75 10120 1645.3300000000 136 10120 22 20 1645.0000000000 1645.8500000000 0.8500000000 228 1385 9.0000000000 1 1 1645.3300000000 110.5500000000 20 100 110.5500000000 False False 117 245 61 77 138 98 65 84 68 66 62 103 222 69 60 203 212 120 57 84 10121 1663.7600000000 136 10121 6 5 1663.5800000000 1664.0000000000 0.4200000000 236 1177 1.5000000000 3 4 1663.8800000000 128.0551377190 5 100 195.0000000000 False False 269 151 132 202 221 10122 1667.9200000000 136 10122 22 22 1666.1500000000 1669.5200000000 3.3700000000 236 1161 1.3333333333 11 15 1667.8200000000 347.3992506435 22 100 273.8636363636 False False 380 476 218 64 59 305 532 118 234 277 209 216 449 535 533 159 552 56 59 128 288 178 10123 1709.8600000000 136 10123 60 53 1709.2000000000 1710.6000000000 1.4000000000 251 9971 1.0000000000 1 1 1709.8600000000 80.9622641509 53 100 80.9622641509 False False 53 84 87 101 72 98 91 113 95 55 86 96 94 84 90 77 85 113 69 69 83 53 76 55 131 66 118 81 61 75 74 100 69 77 57 57 68 68 76 74 121 90 56 71 76 99 69 101 60 76 95 61 85 10124 1722.4800000000 136 10124 6 6 1722.0200000000 1722.7200000000 0.7000000000 256 1397 0.4000000000 58 75 1722.5800000000 293.3136736187 6 100 259.0000000000 False False 529 245 169 160 393 58 10125 1733.4100000000 136 10125 6 5 1733.1900000000 1733.8600000000 0.6700000000 259 1821 3.0000000000 1 1 1733.4100000000 111.6000000000 5 100 111.6000000000 False False 146 92 104 90 126 10126 1748.0500000000 136 10126 7 6 1747.3300000000 1748.4400000000 1.1100000000 265 1727 0.3000000000 18 20 1747.9600000000 471.2878441869 6 50 74.1666666666 False False 61 63 100 69 77 75 10127 1775.8900000000 136 10127 12 5 1774.9500000000 1776.6800000000 1.7300000000 276 1610 0.2222222222 12 18 1776.4800000000 164.5031931074 5 100 147.0000000000 False False 197 134 109 140 155 10128 1790.9900000000 136 10128 34 28 1790.1600000000 1792.4000000000 2.2400000000 280 2261 47.0000000000 1 1 1790.9900000000 731.2500000000 28 100 731.2500000000 False False 83 162 118 4818 67 68 110 80 3174 67 2993 85 71 73 99 83 50 74 122 67 73 142 65 2772 4727 79 68 85 10129 1804.6000000000 136 10129 89 88 1802.9000000000 1805.8600000000 2.9600000000 284 2115 23.5000000000 3 4 1804.5900000000 193.9771868833 88 100 828.6704545454 False False 1444 1528 656 1841 351 1268 175 551 1028 266 313 1272 177 905 252 955 1861 1523 277 1861 1627 827 694 365 509 179 246 1274 248 697 154 1308 766 779 1773 727 1196 506 1303 633 1708 357 541 757 456 230 821 601 297 1347 532 238 277 1659 451 804 1622 1675 1301 786 392 663 1424 148 292 1980 280 1296 1611 1188 929 681 487 1416 113 1657 292 344 1755 115 1454 227 1278 275 491 188 259 913 10130 1813.5700000000 136 10130 84 83 1811.8800000000 1814.3300000000 2.4500000000 287 1923 18.6666666666 2 3 1813.6100000000 222.6432878084 83 100 1672.4939759036 False False 1330 865 881 2687 2927 1541 2670 1783 1574 1722 2809 1976 1399 2816 154 2081 2452 1781 2211 2409 1085 1819 1772 1845 1817 1878 2486 663 1083 1766 112 2697 2409 804 1830 895 1793 1096 1780 656 2025 1771 1729 1163 1951 2699 2754 1769 1796 1745 1174 2293 109 3040 2497 2510 164 439 513 1135 3155 2855 1986 2492 1033 880 1345 876 1003 58 1099 1343 3000 1495 2462 2125 1761 1313 2113 715 1692 2280 106 10131 1817.5500000000 136 10131 12 12 1816.8300000000 1817.8200000000 0.9900000000 287 1943 10.5000000000 2 2 1817.5000000000 104.5558189832 12 83 1291.5833333333 False False 778 227 1628 895 1450 1307 1708 1345 1616 1421 1583 1541 10132 1835.4700000000 136 10132 5 5 1835.3200000000 1835.7400000000 0.4200000000 294 1829 0.7282608695 63 92 1835.6200000000 219.6735862687 5 100 431.2000000000 False False 845 342 298 114 557 10133 1840.5800000000 136 10133 18 11 1839.7300000000 1841.2800000000 1.5500000000 296 2660 28.0000000000 1 1 1840.5800000000 327.1818181818 11 100 327.1818181818 False False 68 1353 443 393 101 64 64 65 174 802 72 10134 1851.1400000000 136 10134 41 37 1850.1100000000 1851.8600000000 1.7500000000 301 2545 14.0000000000 3 4 1851.1000000000 721.5063426020 37 100 355.6756756756 False False 247 88 82 63 254 248 721 445 119 360 214 226 54 102 1146 1010 176 1184 60 806 915 72 90 198 782 469 636 58 67 131 302 208 86 560 221 682 78 10135 1860.7100000000 136 10135 31 30 1860.0100000000 1861.1400000000 1.1300000000 304 2393 32.5000000000 1 2 1860.7100000000 209.7836558374 30 100 336.2000000000 False False 193 70 194 176 60 625 315 102 54 285 176 163 120 933 782 162 866 598 775 70 157 636 433 504 124 224 183 440 136 530 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 10136 1865.7700000000 136 10136 5 5 1865.6300000000 1865.9500000000 0.3200000000 305 2318 0.8727272727 54 110 1865.8400000000 575.8934143451 5 100 993.6000000000 False False 1189 1031 583 844 1321 10137 1873.7900000000 136 10137 5 5 1873.6800000000 1874.0400000000 0.3600000000 308 3173 0.7380952380 34 42 1874.0400000000 185.9968372146 5 100 427.2000000000 False False 562 470 319 177 608 10138 1876.9400000000 136 10138 35 33 1875.7400000000 1877.7400000000 2.0000000000 308 3281 17.0000000000 1 1 1876.9400000000 268.3030303030 33 100 268.3030303030 False False 125 72 67 89 176 208 428 298 55 68 205 101 187 58 823 722 112 883 628 516 86 96 127 483 225 504 138 191 135 402 126 463 57 10139 1881.7000000000 136 10139 26 25 1880.6700000000 1882.1800000000 1.5100000000 311 3064 0.4814814814 53 81 1881.8200000000 518.4845284682 25 100 239.6400000000 False False 284 87 56 51 267 554 398 87 98 176 96 221 79 94 86 88 81 504 525 519 64 336 403 261 576 10140 1893.6000000000 136 10140 5 5 1893.2900000000 1894.0000000000 0.7100000000 313 3294 0.3181818181 39 44 1893.5600000000 105.5742402219 5 33 100.8000000000 False False 91 54 58 170 131 10141 1897.2200000000 136 10141 8 7 1897.0400000000 1897.8700000000 0.8300000000 314 9968 1.0000000000 1 1 1897.2200000000 84.1428571428 7 67 84.1428571428 False False 79 115 115 79 53 83 65 10142 1900.1200000000 136 10142 5 5 1899.7800000000 1900.3600000000 0.5800000000 314 9969 1.0000000000 1 1 1900.1200000000 58.6000000000 5 33 58.6000000000 False False 62 57 58 64 52 10143 1918.2900000000 136 10143 5 5 1918.0400000000 1918.4400000000 0.4000000000 316 2678 0.5294117647 7 17 1918.0500000000 190.4886358726 5 100 712.8000000000 False False 1151 997 520 210 686 10144 1940.1400000000 136 10144 84 81 1938.9200000000 1940.8400000000 1.9200000000 326 2945 30.0000000000 1 1 1940.1400000000 407.7530864197 81 100 407.7530864197 False False 131 117 107 535 292 211 341 602 191 60 767 527 316 206 372 57 131 743 878 215 178 178 651 575 923 58 1055 150 184 147 144 1182 216 936 81 594 89 1719 110 789 91 978 1255 543 234 738 381 398 1197 688 788 59 505 363 178 945 88 83 109 234 506 206 390 111 116 328 117 149 284 161 378 63 301 163 216 568 166 697 93 858 544 10145 1944.5600000000 136 10145 16 14 1943.9500000000 1945.4100000000 1.4600000000 327 3008 0.3750000000 18 24 1945.1400000000 161.0777800003 14 100 172.2857142857 False False 70 103 113 342 55 278 72 223 104 66 58 116 292 520 10146 1946.9100000000 136 10146 7 6 1946.3600000000 1947.2300000000 0.8700000000 327 9966 1.0000000000 1 1 1946.9100000000 71.3333333333 6 67 71.3333333333 False False 80 82 61 74 74 57 10147 1959.4700000000 136 10147 10 9 1959.1200000000 1960.3700000000 1.2500000000 332 9965 1.0000000000 1 1 1959.4700000000 87.2222222222 9 80 87.2222222222 False False 58 193 66 64 75 92 68 61 108 10148 1984.0400000000 136 10148 5 5 1983.9200000000 1984.2500000000 0.3300000000 338 3769 35.0000000000 2 2 1983.8900000000 100.0000000000 5 100 215.6000000000 False False 310 204 112 155 297 10149 1997.2900000000 136 10149 56 48 1996.4900000000 1998.7100000000 2.2200000000 341 3844 1.0000000000 6 7 1997.3200000000 103.2475062413 48 100 107.3541666666 False False 67 153 80 58 102 113 56 82 263 104 223 76 60 157 68 113 110 78 91 105 79 84 79 86 179 90 271 64 93 103 157 133 78 134 127 175 103 81 78 84 76 61 72 75 130 105 113 84 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10150 2079.0700000000 136 10150 89 88 2078.3500000000 2080.4800000000 2.1300000000 374 3443 0.7272727272 89 99 2079.0900000000 169.6053815442 88 100 817.9659090909 False False 468 369 1264 567 1902 2520 563 897 2503 1621 676 854 483 406 2178 196 513 812 977 653 673 292 878 646 798 1541 993 386 219 1017 1663 607 1014 85 613 938 299 707 281 1510 388 699 185 936 1202 562 341 670 2399 426 1056 859 970 448 569 140 421 568 706 152 1246 379 393 248 2452 668 2443 1905 289 540 466 234 65 577 640 473 794 2006 916 222 427 759 279 492 163 1015 2499 112 10151 2098.3600000000 136 10151 5 5 2097.8700000000 2098.9500000000 1.0800000000 380 3645 0.6307692307 62 65 2098.4600000000 126.3993272506 5 100 161.6000000000 False False 184 144 110 111 259 10152 2135.5700000000 136 10152 17 14 2134.4000000000 2136.8700000000 2.4700000000 394 4462 4.0000000000 1 1 2135.5700000000 102.7857142857 14 100 102.7857142857 False False 66 184 70 70 58 114 99 72 98 53 72 59 221 203 10153 2142.2800000000 136 10153 68 68 2141.6200000000 2144.3400000000 2.7200000000 395 4300 0.9328859060 115 149 2142.3100000000 1020.5335136605 68 100 933.6617647058 False False 203 1247 226 2078 202 476 964 716 365 2547 369 164 394 1593 2257 684 307 1662 580 675 2531 620 1181 238 336 2496 2162 1919 149 354 1297 2831 1638 2120 2323 711 381 123 970 300 1629 647 597 756 1579 699 1631 1759 2018 239 159 1614 469 318 349 503 1336 216 117 488 262 114 1330 486 137 302 756 590 10154 2200.0000000000 136 10154 17 15 2199.6400000000 2200.4300000000 0.7900000000 411 9967 1.0000000000 1 1 2200.0000000000 70.0000000000 15 50 70.0000000000 False False 78 64 71 66 54 68 73 64 77 61 85 72 81 50 86 10155 2244.7500000000 136 10155 70 67 2243.7700000000 2245.8000000000 2.0300000000 427 4041 78.0000000000 1 1 2244.7500000000 235.8656716417 67 100 235.8656716417 False False 106 160 148 658 109 252 265 338 143 579 153 223 368 565 221 174 453 69 327 183 319 198 230 79 96 287 433 226 78 140 143 479 184 223 282 250 140 86 247 119 512 242 175 242 182 105 529 481 700 88 169 174 181 121 196 173 163 60 98 177 152 325 173 72 123 259 198 10156 2286.1800000000 136 10156 60 60 2284.6200000000 2288.7700000000 4.1500000000 438 4067 0.9178082191 79 146 2286.2100000000 589.1441616302 60 100 2823.3000000000 False False 2737 1754 2440 2505 3969 3552 4476 2102 1850 3012 5368 4122 2133 1165 3021 2404 4980 5227 1432 541 4730 2753 3449 1829 1954 1858 5677 2354 3843 697 4274 4952 4279 1224 1777 2206 5454 5491 6006 2449 916 2182 2000 2920 425 2240 3987 1954 1262 653 1245 1107 3590 1307 1712 5194 1749 3590 487 4832 10157 2291.2600000000 136 10157 58 58 2290.0100000000 2293.3500000000 3.3400000000 438 4062 0.8023255813 70 86 2291.2600000000 1281.3854403741 58 100 395.7241379310 False False 393 156 246 200 423 271 756 182 158 234 1566 597 181 98 275 198 577 743 93 469 213 364 237 159 136 962 202 345 82 436 880 466 110 141 168 750 1332 1776 216 95 180 202 234 197 631 162 119 56 96 88 483 105 136 953 251 344 76 1753 10158 2301.7400000000 136 10158 7 7 2301.2800000000 2302.5200000000 1.2400000000 440 4692 34.0000000000 1 1 2301.7400000000 126.5714285714 7 100 126.5714285714 False False 90 133 134 178 58 102 191 10159 2359.2700000000 136 10159 7 6 2358.4300000000 2359.7000000000 1.2700000000 463 4787 2.0000000000 1 1 2359.2700000000 67.3333333333 6 33 67.3333333333 False False 55 70 68 75 66 70 10160 2408.9800000000 136 10160 5 5 2408.7900000000 2409.2900000000 0.5000000000 481 4591 23.5000000000 2 2 2408.9400000000 100.0000000000 5 100 207.8000000000 False False 241 225 147 94 332 10161 2621.2200000000 136 10161 88 88 2619.3100000000 2622.8200000000 3.5100000000 531 5060 41.0000000000 2 2 2621.3800000000 100.0000000000 88 100 983.6477272727 False False 952 842 490 961 934 1473 1526 1338 1143 198 1469 1167 1254 1021 1351 594 677 1495 1312 1242 1007 524 1491 1403 1552 128 1342 620 919 788 80 454 1664 276 1048 1605 591 1260 561 1308 965 1572 371 1492 1473 1524 616 1174 1081 1208 1605 1421 1687 864 1104 375 1509 744 1030 399 426 472 734 1231 1474 1348 1416 1034 567 756 624 484 152 718 112 1074 1598 272 1156 1058 812 1352 603 1400 281 1477 1281 375 10162 2624.4100000000 136 10162 7 7 2623.9800000000 2624.8700000000 0.8900000000 532 9962 1.0000000000 1 1 2624.4100000000 1085.8571428571 7 67 1085.8571428571 False False 868 1401 903 1329 996 1500 604 10163 2833.0900000000 136 10163 5 5 2832.5500000000 2833.5000000000 0.9500000000 585 5195 21.0000000000 1 1 2833.0900000000 146.2000000000 5 100 146.2000000000 False False 106 107 119 85 314 10164 3600.0000000000 136 10164 6 6 3599.2300000000 3600.5800000000 1.3500000000 769 5662 2.0000000000 2 2 3600.0000000000 100.0000000000 6 20 68.3333333333 False False 57 86 69 57 69 72 10165 1013.8600000000 137 10165 11 10 1012.5700000000 1014.8500000000 2.2800000000 10 9961 1.0000000000 1 1 1013.8600000000 66.8000000000 10 20 66.8000000000 False False 83 63 55 75 65 60 92 59 57 59 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 10166 1031.4200000000 137 10166 94 94 1030.9800000000 1031.7900000000 0.8100000000 15 5 0.9473684210 13 19 1031.4200000000 205.9257951240 94 100 604.9148936170 False False 664 600 824 460 611 1017 714 770 901 427 407 672 622 763 453 630 731 579 685 859 716 518 588 693 670 244 436 909 714 545 604 297 476 813 498 917 872 596 533 622 1057 752 702 409 558 480 279 221 477 828 596 253 316 978 854 613 601 625 553 211 515 842 739 602 431 480 804 217 640 719 1032 527 210 701 533 688 433 449 493 525 275 744 785 355 814 418 719 880 667 290 366 914 611 431 10167 1044.8200000000 137 10167 6 6 1044.5400000000 1045.3700000000 0.8300000000 20 9960 1.0000000000 1 1 1044.8200000000 66.5000000000 6 50 66.5000000000 False False 61 64 67 56 76 75 10168 1060.7100000000 137 10168 5 5 1060.4000000000 1060.9900000000 0.5900000000 21 27 0.6956521739 45 46 1060.6400000000 100.0000000000 5 100 356.6000000000 False False 349 341 354 219 520 10169 1103.8300000000 137 10169 5 5 1103.0800000000 1103.9500000000 0.8700000000 30 9964 1.0000000000 1 1 1103.8300000000 64.2000000000 5 33 64.2000000000 False False 60 57 59 61 84 10170 1140.9400000000 137 10170 5 5 1140.0700000000 1141.3800000000 1.3100000000 38 106 1.0000000000 27 43 1140.7500000000 329.6111765172 5 100 1355.0000000000 False False 1628 1118 1332 381 2316 10171 1169.9600000000 137 10171 53 49 1168.8200000000 1171.3500000000 2.5300000000 46 7355 0.2000000000 1 10 1169.9600000000 191.4077947754 49 100 110.1020408163 False False 63 120 149 108 126 119 82 71 94 73 126 78 68 150 182 107 211 133 96 63 131 91 222 96 102 105 203 264 63 76 209 74 88 128 68 109 87 91 77 77 71 78 100 91 106 87 113 101 68 10172 1197.4500000000 137 10172 75 60 1196.5300000000 1198.8300000000 2.3000000000 53 9963 1.0000000000 1 1 1197.4500000000 103.9666666666 60 100 103.9666666666 False False 100 103 124 166 54 140 154 82 66 114 65 101 79 100 108 129 152 86 75 69 75 148 78 88 108 134 69 148 93 83 121 78 75 92 103 149 51 144 103 103 67 144 81 95 73 98 83 130 52 130 110 159 98 151 146 119 163 69 66 94 10173 1254.8100000000 137 10173 49 40 1253.0200000000 1256.2700000000 3.2500000000 71 191 2.0000000000 1 1 1254.8100000000 85.9750000000 40 83 85.9750000000 False False 90 77 140 133 58 77 106 90 74 81 90 90 98 129 55 69 59 96 69 58 136 74 83 67 97 128 124 64 81 61 66 103 52 100 62 69 76 80 107 70 10174 1259.3200000000 137 10174 14 14 1258.9100000000 1259.7800000000 0.8700000000 72 5976 0.2941176470 1 17 1259.3400000000 163.0179235826 14 100 98.0000000000 False False 203 56 59 111 176 65 52 59 67 74 63 115 209 63 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 87daec85-6f71-4239-8d48-5590da42ce45 Phosphoric acid (3TMS) A129001 101 C9H27O4PSi3 10497-05-9 True False False 1 10175 1263.1300000000 137 10175 89 89 1262.8200000000 1263.8500000000 1.0300000000 73 5350 0.7368421052 11 38 1263.1300000000 1040.5422356994 89 100 2381.4382022471 False False 3622 1500 1721 940 1273 2807 1188 2326 2151 875 5300 1849 2021 3128 1755 994 1112 1283 3115 6933 2051 2070 2646 5958 2222 103 1174 6076 1490 818 1363 541 3832 2928 627 1579 2631 3442 2396 1564 4247 1911 1962 1831 2230 6111 6891 3254 2443 1700 1315 6454 3489 3556 1379 3317 741 958 2124 1215 594 1393 1224 1516 1073 1450 6364 1200 2024 1330 2194 2565 1898 585 2679 797 5111 834 767 3985 596 2162 2708 4440 5581 1572 4125 1698 951 10176 1320.0800000000 137 10176 6 5 1319.6200000000 1320.7900000000 1.1700000000 95 9983 1.0000000000 1 1 1320.0800000000 72.8000000000 5 33 72.8000000000 False False 82 63 71 63 85 10177 1335.7600000000 137 10177 5 5 1335.4900000000 1335.9400000000 0.4500000000 103 407 17.5000000000 2 2 1335.6900000000 100.0000000000 5 100 131.2000000000 False False 206 114 115 79 142 10178 1462.8600000000 137 10178 51 51 1462.4300000000 1464.2900000000 1.8600000000 150 622 17.0000000000 1 1 1462.8600000000 304.2941176470 51 100 304.2941176470 False False 90 962 359 339 1353 92 1275 127 254 68 610 251 303 213 58 87 140 588 128 167 378 336 254 255 88 586 119 275 338 124 86 67 310 222 150 129 60 293 186 258 531 131 442 374 826 104 86 86 102 76 783 10179 1477.2800000000 137 10179 85 84 1476.5200000000 1478.1600000000 1.6400000000 156 744 24.7500000000 2 4 1477.2700000000 174.5038325254 84 100 448.4642857142 False False 890 547 474 265 131 1020 515 767 214 352 140 82 1271 110 485 456 150 267 1163 529 946 389 374 183 112 367 529 461 141 611 312 275 724 334 844 535 387 195 522 138 625 262 403 193 961 437 100 142 657 339 272 508 290 293 204 524 228 336 382 472 491 120 1280 186 775 478 708 676 766 185 796 115 974 58 165 1040 565 250 798 302 463 182 123 340 10180 1508.6800000000 137 10180 5 5 1508.3100000000 1509.1400000000 0.8300000000 165 628 0.7500000000 12 12 1508.6500000000 100.0000000000 5 100 115.6000000000 False False 140 109 120 58 151 10181 1521.7800000000 137 10181 13 11 1521.2800000000 1522.5400000000 1.2600000000 170 9984 1.0000000000 1 1 1521.7800000000 66.8181818181 11 67 66.8181818181 False False 72 72 65 50 79 53 61 78 97 52 56 10182 1524.8000000000 137 10182 5 5 1524.4800000000 1524.9100000000 0.4300000000 170 688 0.7391304347 19 23 1524.5600000000 170.4724718102 5 100 202.8000000000 False False 377 171 119 101 246 10183 1571.5000000000 137 10183 32 31 1570.5600000000 1572.1600000000 1.6000000000 191 1131 2.0000000000 1 1 1571.5000000000 89.4193548387 31 100 89.4193548387 False False 83 75 111 118 168 64 86 62 134 56 97 85 97 64 103 57 66 74 99 93 61 137 107 59 59 56 134 67 82 122 96 10184 1583.3600000000 137 10184 23 21 1583.1100000000 1584.4600000000 1.3500000000 197 1025 1.2500000000 1 4 1583.5400000000 142.8123519583 21 100 122.9047619047 False False 125 122 79 156 158 130 86 172 119 124 167 125 92 134 104 192 126 99 89 87 95 10185 1612.4100000000 137 10185 43 42 1612.0000000000 1612.7000000000 0.7000000000 210 979 0.7586206896 7 29 1612.4600000000 1682.3648841217 42 100 1113.8809523809 False False 2081 65 463 117 801 2459 477 442 3961 3176 394 110 965 277 378 1560 65 268 1269 701 326 80 1059 3267 3083 398 373 408 3824 113 376 297 95 2925 281 282 2719 1758 623 232 3830 405 10186 1629.0000000000 137 10186 54 54 1628.5000000000 1629.9900000000 1.4900000000 220 1259 0.8400000000 17 125 1629.1000000000 8608.2392709155 54 100 8789.3888888888 False False 14134 314 113 3045 2712 267 19348 20881 11326 2649 26468 24179 8268 614 2185 25950 1305 244 662 2308 10875 961 5065 30094 15985 6845 1177 73 29988 20840 19939 501 2648 2435 297 2164 30672 72 299 1908 520 7639 1480 1880 24002 1404 822 1423 20034 12848 11559 5447 31925 3834 10187 1632.5300000000 137 10187 23 17 1631.7700000000 1634.3700000000 2.6000000000 221 9985 1.0000000000 1 1 1632.5300000000 102.5294117647 17 100 102.5294117647 False False 73 64 189 87 170 178 79 59 78 97 82 60 69 92 85 187 94 10188 1645.4400000000 137 10188 78 77 1644.8200000000 1645.9100000000 1.0900000000 228 1345 0.9473684210 10 19 1645.4300000000 172.4596853997 77 100 426.9870129870 False False 354 297 59 1362 97 57 174 513 561 580 1548 244 186 261 682 767 237 251 289 268 178 875 112 506 280 80 131 141 539 440 853 240 213 252 616 151 710 202 1311 473 532 158 126 176 2055 648 621 489 456 240 2024 179 2298 66 111 202 142 195 189 126 400 200 132 257 126 107 272 288 113 196 730 303 369 214 741 247 60 10189 1663.8600000000 137 10189 7 5 1663.5900000000 1664.1800000000 0.5900000000 236 9986 1.0000000000 2 2 1663.7400000000 100.0000000000 5 100 90.0000000000 False False 104 70 71 103 102 10190 1668.3100000000 137 10190 19 19 1667.2500000000 1669.6500000000 2.4000000000 236 1142 1.2857142857 11 14 1667.9800000000 132.7293865103 19 100 184.1578947368 False False 260 276 105 137 307 53 134 159 128 121 369 329 305 63 331 56 73 169 124 10191 1711.1300000000 137 10191 95 83 1709.7300000000 1712.1400000000 2.4100000000 251 9987 1.0000000000 1 2 1711.0800000000 226.7156020242 83 100 142.4337349397 False False 158 134 154 93 181 174 277 139 213 119 239 83 172 142 158 107 141 189 209 82 118 184 90 150 132 171 134 77 104 154 66 158 145 111 98 153 232 188 90 156 167 244 91 73 142 167 78 54 77 202 76 205 162 152 214 138 88 129 126 132 125 111 152 195 122 79 119 150 181 74 147 115 107 206 181 210 133 129 196 62 129 183 124 10192 1722.5800000000 137 10192 6 5 1722.4000000000 1722.7200000000 0.3200000000 256 1452 5.6666666666 3 3 1722.6200000000 100.0000000000 5 100 172.6000000000 False False 266 162 101 100 234 10193 1791.3600000000 137 10193 26 20 1789.6700000000 1792.7700000000 3.1000000000 280 2174 2.0000000000 11 24 1791.3300000000 283.3426887319 20 100 2150.6000000000 False False 79 87 63 11306 79 79 50 6829 6517 51 81 71 88 54 72 94 6376 10897 69 70 10194 1804.5400000000 137 10194 94 87 1801.1600000000 1805.9700000000 4.8100000000 284 2146 90.0000000000 1 1 1804.5400000000 534.1149425287 87 100 534.1149425287 False False 918 958 422 1340 221 770 100 374 634 114 181 844 122 560 167 594 1175 813 168 1194 1040 555 425 236 373 76 167 870 168 454 126 804 479 532 1141 466 778 252 813 402 1083 228 338 470 284 146 522 363 209 928 345 131 198 1050 322 547 1060 1089 866 494 270 402 970 76 170 1262 170 830 1011 760 636 434 285 904 1054 190 160 1179 65 804 161 854 153 320 126 143 580 10195 1813.6500000000 137 10195 86 86 1812.4500000000 1814.7900000000 2.3400000000 287 1918 11.0000000000 3 3 1813.6400000000 100.0000000000 86 100 1063.6395348837 False False 845 596 612 1721 1673 937 1730 1038 1065 250 1187 1650 1480 950 1827 107 1223 1773 1080 1428 1650 758 1168 1066 1081 247 1168 1221 1614 455 382 760 1118 70 1781 1503 560 1584 576 1114 732 1163 416 1364 1165 1060 843 1304 1713 1866 1065 1061 1112 750 1487 78 1881 1641 1387 112 293 345 770 2000 1554 1200 1696 714 620 935 582 674 749 874 1881 807 980 1757 1376 1343 892 1334 447 1127 1189 86 10196 1817.5500000000 137 10196 12 12 1817.0200000000 1817.8500000000 0.8300000000 287 1954 1.5000000000 2 2 1817.5500000000 100.0000000000 12 67 804.1666666666 False False 554 1115 680 162 900 898 1029 794 721 872 852 1073 10197 1835.6300000000 137 10197 5 5 1835.4200000000 1835.8200000000 0.4000000000 294 1829 0.7282608695 29 92 1835.6200000000 584.2240959235 5 100 1164.0000000000 False False 2279 891 812 286 1552 10198 1840.8200000000 137 10198 6 6 1839.6700000000 1841.1900000000 1.5200000000 296 2590 0.6976744186 7 43 1840.8200000000 335.1758475877 6 100 1919.8333333333 False False 50 4878 1543 1464 548 3036 10199 1851.2500000000 137 10199 29 27 1850.2500000000 1851.9300000000 1.6800000000 301 2496 3.4166666666 5 12 1851.2900000000 470.3788176727 27 100 198.0740740740 False False 101 54 118 120 284 174 74 149 74 95 492 425 85 478 355 396 70 354 205 273 76 131 84 64 211 106 300 10200 1860.7800000000 137 10200 41 37 1860.1200000000 1861.4400000000 1.3200000000 304 2476 11.0000000000 1 1 1860.7800000000 158.0810810810 37 100 158.0810810810 False False 135 89 55 112 122 59 53 310 188 98 67 128 102 120 65 455 359 100 83 435 268 354 71 71 81 304 235 63 289 57 75 131 89 207 71 62 286 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 10201 1865.7700000000 137 10201 5 5 1865.5400000000 1865.9500000000 0.4100000000 305 2318 0.8727272727 84 110 1865.8400000000 299.2502836619 5 100 516.6000000000 False False 619 536 309 423 696 10202 1870.9300000000 137 10202 19 19 1870.5000000000 1871.3100000000 0.8100000000 307 9981 1.0000000000 1 1 1870.9300000000 79.8947368421 19 83 79.8947368421 False False 87 55 74 65 64 81 66 94 63 117 95 63 69 213 70 58 56 72 56 10203 1873.9600000000 137 10203 5 5 1873.7900000000 1874.2700000000 0.4800000000 308 3173 0.7380952380 14 42 1874.0400000000 659.4766310312 5 100 1516.2000000000 False False 2009 1506 1049 676 2341 10204 1877.1600000000 137 10204 22 22 1876.0700000000 1877.4900000000 1.4200000000 308 3217 10.0000000000 1 2 1877.1200000000 153.9365805989 22 100 182.4545454545 False False 58 112 204 145 93 107 404 375 62 421 327 267 59 55 72 248 116 261 114 184 89 241 10205 1881.8200000000 137 10205 15 15 1881.3800000000 1882.3200000000 0.9400000000 311 3064 0.4814814814 71 81 1881.8200000000 281.0694868086 15 100 189.6666666666 False False 159 139 311 200 101 119 50 260 294 55 290 191 215 159 302 10206 1900.0000000000 137 10206 41 35 1899.1000000000 1900.7200000000 1.6200000000 314 9982 1.0000000000 1 1 1900.0000000000 68.2857142857 35 83 68.2857142857 False False 57 72 79 91 58 69 55 98 52 59 68 85 86 62 81 83 65 76 73 79 53 58 68 58 68 63 80 52 74 76 54 55 58 70 55 10207 1918.5300000000 137 10207 5 5 1918.1600000000 1919.4800000000 1.3200000000 316 2675 1.0000000000 5 5 1917.4900000000 100.0000000000 5 100 222.2000000000 False False 343 275 156 75 262 10208 1932.6200000000 137 10208 8 6 1932.1300000000 1932.9500000000 0.8200000000 323 9978 1.0000000000 1 1 1932.6200000000 63.6666666666 6 33 63.6666666666 False False 74 58 56 61 65 68 10209 1940.1600000000 137 10209 80 75 1939.2700000000 1940.7600000000 1.4900000000 326 2962 6.0000000000 1 1 1940.1600000000 268.2666666666 75 100 268.2666666666 False False 90 105 53 345 166 120 213 384 120 63 434 450 222 136 242 76 403 521 144 120 109 456 386 567 643 80 140 83 92 695 143 589 57 387 1080 521 64 593 641 357 138 466 227 211 731 422 422 75 328 223 546 66 52 72 158 319 123 207 66 70 177 56 72 171 104 230 194 124 105 355 98 448 82 548 344 10210 1944.1000000000 137 10210 8 8 1943.9100000000 1945.3800000000 1.4700000000 327 3008 0.3750000000 22 24 1945.1400000000 100.0000000000 8 100 146.5000000000 False False 58 66 222 145 150 84 155 292 10211 1984.0400000000 137 10211 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 155 156 1984.1200000000 104.4326833606 5 100 148.4000000000 False False 203 142 82 107 208 10212 1997.4800000000 137 10212 26 24 1996.7000000000 1998.6200000000 1.9200000000 341 3839 0.1666666666 39 60 1997.3800000000 160.7874312827 24 100 79.1250000000 False False 50 94 56 78 156 68 129 89 83 63 56 69 88 78 65 81 75 82 76 78 62 86 67 70 10213 2013.9600000000 137 10213 12 8 2013.3900000000 2015.1200000000 1.7300000000 347 9979 1.0000000000 1 1 2013.9600000000 67.6250000000 8 40 67.6250000000 False False 58 81 68 74 82 54 55 69 10214 2079.0900000000 137 10214 88 87 2078.0300000000 2080.3600000000 2.3300000000 374 3565 61.0000000000 1 1 2079.0900000000 561.9655172413 87 100 561.9655172413 False False 341 249 879 402 1294 1795 402 584 1642 1150 447 551 328 277 1492 136 336 571 590 436 468 206 599 439 556 1095 673 269 122 672 1158 423 666 422 676 202 465 202 961 262 504 114 621 823 388 243 477 1675 282 673 572 580 291 432 120 296 388 468 119 824 245 280 181 1727 424 1597 1237 236 336 313 160 58 408 404 355 541 1348 623 143 252 511 211 332 101 771 1703 66 10215 2098.3400000000 137 10215 5 5 2098.1400000000 2098.8300000000 0.6900000000 380 3645 0.6307692307 14 65 2098.4600000000 307.5004660805 5 100 392.6000000000 False False 435 319 279 283 647 10216 2134.8400000000 137 10216 5 5 2134.5900000000 2135.2300000000 0.6400000000 394 4419 0.7894736842 16 38 2136.2100000000 2716.8874130219 5 100 309.6000000000 False False 336 231 205 279 497 10217 2142.3700000000 137 10217 69 68 2141.5300000000 2144.3400000000 2.8100000000 395 4339 22.5000000000 4 6 2142.3400000000 1502.3057014756 68 100 585.3235294117 False False 113 689 134 1274 106 300 638 433 225 1559 234 114 259 991 1319 420 181 1072 372 429 1584 409 807 153 211 1547 1345 1251 108 225 829 1713 1060 1373 1448 477 262 64 635 197 998 397 374 498 1017 456 991 1058 1275 134 94 1034 268 183 228 314 871 148 81 294 179 87 850 317 71 203 477 345 10218 2171.4800000000 137 10218 8 8 2171.1300000000 2171.8700000000 0.7400000000 401 4263 2.0000000000 1 1 2171.4800000000 92.6250000000 8 100 92.6250000000 False False 63 98 55 125 119 111 100 70 10219 2200.0000000000 137 10219 65 61 2198.8900000000 2201.0500000000 2.1600000000 411 9980 1.0000000000 1 1 2200.0000000000 86.5409836065 61 100 86.5409836065 False False 69 70 160 83 88 145 145 109 97 114 86 135 124 75 89 66 63 74 91 60 81 66 55 82 63 68 135 121 64 70 71 113 85 88 73 95 139 73 73 64 69 55 71 79 61 90 86 93 63 50 100 75 61 96 85 98 94 64 63 149 55 10220 2244.7400000000 137 10220 76 71 2243.6000000000 2245.7100000000 2.1100000000 427 4050 33.0000000000 1 1 2244.7400000000 232.1267605633 71 100 232.1267605633 False False 65 155 166 605 121 269 281 349 146 559 167 63 232 385 587 240 164 436 81 338 190 337 220 302 67 107 299 484 258 96 150 152 519 174 236 57 275 247 138 75 258 129 529 238 185 238 210 108 520 472 682 97 63 156 187 167 108 190 171 170 68 71 131 198 121 329 174 106 146 241 226 10221 2288.3600000000 137 10221 112 63 2284.5700000000 2293.4900000000 8.9200000000 438 4067 0.9178082191 125 146 2286.2100000000 233.0305322452 63 100 1004.2380952381 False False 1027 662 994 921 83 1526 1279 1677 787 761 1226 1671 1397 849 479 1159 908 1938 1821 552 205 1650 1051 1262 688 783 687 1978 928 1413 284 1585 2068 1544 477 713 823 1953 1744 2354 909 366 820 797 1067 145 824 1439 779 486 280 469 476 69 1319 89 522 680 2008 606 1247 208 1755 10222 2301.8100000000 137 10222 5 5 2301.5800000000 2302.1700000000 0.5900000000 440 4701 9.0000000000 1 1 2301.8100000000 99.4000000000 5 83 99.4000000000 False False 90 97 109 64 137 10223 2304.0900000000 137 10223 5 5 2303.9500000000 2304.5400000000 0.5900000000 441 4733 5.0000000000 1 1 2304.0900000000 196.8000000000 5 100 196.8000000000 False False 302 184 112 132 254 10224 2369.2000000000 137 10224 5 5 2369.1400000000 2369.9500000000 0.8100000000 466 4738 0.7195121951 70 82 2369.3500000000 142.4910963094 5 100 225.4000000000 False False 315 190 170 74 378 10225 2409.0000000000 137 10225 5 5 2408.4200000000 2409.2700000000 0.8500000000 481 4531 0.8095238095 53 84 2409.0200000000 268.3058711898 5 100 450.2000000000 False False 594 488 309 179 681 10226 2414.9200000000 137 10226 5 5 2414.2300000000 2415.1000000000 0.8700000000 481 4564 3.1666666666 6 6 2414.5600000000 100.0000000000 5 100 126.4000000000 False False 182 89 97 65 199 10227 2621.3900000000 137 10227 97 88 2619.0900000000 2624.8700000000 5.7800000000 531 5105 84.0000000000 1 1 2621.3900000000 862.6818181818 88 100 862.6818181818 False False 797 708 434 856 794 1223 1219 1212 993 164 1349 890 1076 875 1095 492 597 1389 1447 1054 888 436 1280 1218 1360 93 1325 512 885 688 87 405 1418 228 877 1387 518 1126 495 1171 858 1349 302 1522 1218 1449 552 1160 1048 961 1184 1262 1452 733 868 327 1238 673 1104 379 391 430 640 1103 1350 1187 1190 910 493 637 564 415 142 618 85 941 1215 234 1011 909 702 1227 497 1060 254 1465 1230 316 10228 2800.0000000000 137 10228 67 60 2799.0900000000 2800.9200000000 1.8300000000 578 9974 0.4000000000 1 5 2800.0000000000 102.7291111652 60 83 90.3833333333 False False 84 76 127 102 101 110 108 115 111 72 100 79 66 119 127 101 100 79 59 62 100 113 59 79 61 70 61 138 120 89 97 87 138 62 58 53 76 114 80 129 93 83 54 77 66 78 99 83 66 53 76 137 109 96 99 139 74 64 128 67 10229 2852.3500000000 137 10229 8 7 2851.6300000000 2852.8200000000 1.1900000000 589 6152 3.0000000000 1 1 2852.3500000000 80.2857142857 7 83 80.2857142857 False False 74 66 66 116 101 82 57 10230 2914.2200000000 137 10230 19 19 2913.2100000000 2915.2700000000 2.0600000000 602 9972 1.0000000000 1 1 2914.2200000000 76.7894736842 19 83 76.7894736842 False False 63 60 57 76 82 59 69 81 59 61 95 83 56 124 101 72 105 53 103 10231 3200.0000000000 137 10231 34 32 3198.9700000000 3201.1600000000 2.1900000000 663 9973 1.0000000000 1 1 3200.0000000000 90.3125000000 32 67 90.3125000000 False False 103 155 67 118 98 80 75 95 70 57 95 71 90 77 90 85 109 55 118 62 54 89 73 133 55 70 60 57 159 93 127 150 10232 3599.9000000000 137 10232 28 26 3599.2200000000 3600.7800000000 1.5600000000 769 5663 0.1351351351 17 37 3600.0000000000 248.7321275000 26 50 109.9615384615 False False 115 211 59 145 88 50 95 65 73 58 113 93 155 101 113 180 107 195 97 177 102 82 83 127 104 71 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 10233 1031.4000000000 138 10233 96 94 1030.9200000000 1031.8400000000 0.9200000000 15 5 0.9473684210 19 19 1031.4200000000 100.0000000000 94 100 296.8723404255 False False 326 288 416 210 315 501 425 405 463 213 194 326 295 366 228 330 352 277 347 445 348 235 285 343 318 127 207 434 364 262 302 124 239 393 224 416 425 266 255 297 591 371 342 213 244 263 115 111 206 404 230 125 157 489 434 314 285 309 264 112 253 434 379 308 214 224 383 97 327 373 481 267 103 324 244 292 236 208 238 235 118 398 437 182 362 180 323 452 323 135 176 497 324 214 10234 1060.6200000000 138 10234 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 33 46 1060.6400000000 396.3117664517 5 100 1397.0000000000 False False 1286 1354 1441 946 1958 10235 1140.7500000000 138 10235 5 5 1140.0700000000 1141.3800000000 1.3100000000 38 106 1.0000000000 36 43 1140.7500000000 181.1522992587 5 100 750.4000000000 False False 910 612 729 203 1298 10236 1178.1400000000 138 10236 11 10 1177.1600000000 1178.9800000000 1.8200000000 49 9976 1.0000000000 1 1 1178.1400000000 66.7000000000 10 67 66.7000000000 False False 66 67 65 76 65 64 72 59 53 80 10237 1197.6300000000 138 10237 19 18 1196.8200000000 1198.8600000000 2.0400000000 53 9977 1.0000000000 1 1 1197.6300000000 63.7222222222 18 50 63.7222222222 False False 54 85 61 82 69 61 64 53 57 66 73 69 68 58 60 55 61 51 10238 1253.8100000000 138 10238 11 7 1252.6500000000 1254.4100000000 1.7600000000 71 9975 1.0000000000 1 1 1253.8100000000 69.1428571428 7 33 69.1428571428 False False 72 56 79 66 76 74 61 10239 1259.4300000000 138 10239 10 10 1259.1700000000 1259.6300000000 0.4600000000 72 5976 0.2941176470 6 17 1259.3400000000 137.6431053585 10 100 89.7000000000 False False 136 59 81 51 120 52 52 88 101 157 10240 1263.1600000000 138 10240 87 86 1262.6300000000 1263.8400000000 1.2100000000 73 5372 8.6666666666 3 3 1263.1600000000 100.0000000000 86 100 278.3604651162 False False 424 188 222 105 152 291 132 258 242 90 603 216 224 357 179 117 129 162 324 784 242 249 294 672 254 116 719 166 94 145 469 331 180 309 367 244 172 513 235 233 203 270 659 801 391 271 205 134 759 419 394 163 392 108 83 228 135 68 152 133 163 115 161 692 158 218 146 255 285 247 62 318 85 593 106 81 456 73 233 299 480 624 181 459 176 102 10241 1296.2000000000 138 10241 24 23 1295.6600000000 1296.7800000000 1.1200000000 85 311 0.3928571428 22 28 1296.2800000000 241.8955678292 23 100 189.6521739130 False False 280 121 241 235 118 67 265 235 271 180 334 204 192 223 118 251 229 97 95 216 178 92 120 10242 1335.5900000000 138 10242 5 5 1335.4100000000 1335.9100000000 0.5000000000 103 404 0.8923076923 64 65 1335.6200000000 100.0000000000 5 100 282.4000000000 False False 417 273 250 165 307 10243 1418.8300000000 138 10243 11 10 1418.5000000000 1419.4300000000 0.9300000000 135 10395 1.0000000000 1 1 1418.8300000000 56.9000000000 10 50 56.9000000000 False False 54 73 62 54 54 52 53 54 62 51 10244 1455.5800000000 138 10244 102 81 1454.8600000000 1456.3600000000 1.5000000000 149 10397 1.0000000000 1 1 1455.5800000000 97.2716049382 81 100 97.2716049382 False False 103 68 124 85 96 123 84 88 119 132 185 95 63 106 63 77 231 120 80 72 66 94 100 135 71 112 132 81 83 65 68 71 97 60 112 61 101 166 80 93 69 74 183 105 76 79 78 85 81 117 119 130 149 78 79 70 92 116 126 58 63 71 103 89 69 108 85 83 76 79 108 110 117 74 106 112 59 113 93 122 113 10245 1463.1400000000 138 10245 28 27 1462.3000000000 1464.2700000000 1.9700000000 150 588 5.0000000000 1 2 1463.0800000000 100.0000000000 27 100 135.9259259259 False False 271 107 111 373 346 88 174 80 99 67 195 106 91 72 71 113 100 78 71 62 81 74 154 117 116 241 212 10246 1477.4600000000 138 10246 72 61 1476.4300000000 1478.3400000000 1.9100000000 156 750 2.3333333333 2 3 1477.4700000000 100.0000000000 61 100 125.5081967213 False False 203 99 101 212 108 184 64 78 279 109 62 60 284 118 183 96 98 77 121 111 169 74 78 167 74 181 95 70 122 113 77 76 216 105 146 99 84 117 58 82 125 64 95 117 119 100 271 59 159 93 157 150 159 155 217 247 136 148 74 73 88 10247 1500.0000000000 138 10247 52 46 1499.3900000000 1500.6300000000 1.2400000000 162 10396 1.0000000000 1 1 1500.0000000000 76.6086956521 46 83 76.6086956521 False False 87 137 63 111 72 111 64 63 67 95 79 87 79 85 107 61 73 61 84 101 52 62 67 105 67 74 58 74 69 57 67 72 95 65 85 114 67 53 72 66 68 77 74 58 65 54 10248 1513.6800000000 138 10248 5 5 1513.4400000000 1513.9100000000 0.4700000000 166 677 15.0000000000 1 1 1513.6800000000 167.6000000000 5 100 167.6000000000 False False 286 281 107 75 89 10249 1524.3800000000 138 10249 5 5 1524.1100000000 1525.1200000000 1.0100000000 170 695 0.3076923076 6 13 1524.3800000000 236.4838328117 5 100 238.2000000000 False False 366 301 133 144 247 10250 1571.0400000000 138 10250 13 12 1570.5000000000 1571.8100000000 1.3100000000 191 1089 3.6666666666 1 3 1571.5100000000 104.0139146568 12 100 404.5000000000 False False 52 1346 58 55 663 735 60 67 66 550 1128 74 10251 1612.4100000000 138 10251 25 24 1611.7500000000 1612.8800000000 1.1300000000 210 979 0.7586206896 27 29 1612.4600000000 197.0491775800 24 100 200.3333333333 False False 229 56 91 281 59 67 450 349 88 91 158 129 82 107 386 340 427 79 295 308 200 80 400 56 10252 1629.1500000000 138 10252 46 46 1628.3400000000 1629.9000000000 1.5600000000 220 1278 14.8333333333 3 6 1629.2600000000 854.4721278763 46 100 1034.2173913043 False False 1424 307 289 1918 2199 1135 295 2682 2357 882 74 243 2650 150 87 262 1003 105 531 2889 1626 723 137 2866 2181 2003 61 282 261 233 2982 200 60 790 171 210 2382 124 76 143 2024 1270 1141 541 3186 419 10253 1645.4300000000 138 10253 21 20 1645.0500000000 1646.0400000000 0.9900000000 228 1349 0.1754385964 46 57 1645.4500000000 187.1766865988 20 100 114.5500000000 False False 57 139 181 56 162 107 77 95 68 52 142 238 74 61 62 51 222 239 110 98 10254 1668.3900000000 138 10254 15 15 1667.5300000000 1669.3300000000 1.8000000000 236 1197 3.5000000000 2 2 1667.8800000000 100.0000000000 15 100 143.1333333333 False False 183 174 77 167 217 90 99 76 72 253 222 151 199 81 86 10255 1711.2400000000 138 10255 55 47 1710.4300000000 1712.3300000000 1.9000000000 251 10398 1.0000000000 1 1 1711.2400000000 78.5744680851 47 83 78.5744680851 False False 69 60 95 66 91 66 116 93 63 73 60 70 90 94 83 62 59 81 66 86 95 134 79 81 111 71 79 69 92 60 55 58 57 72 50 72 71 51 87 63 57 166 84 96 67 75 98 10256 1722.5800000000 138 10256 5 5 1722.0200000000 1722.6200000000 0.6000000000 256 1397 0.4000000000 26 75 1722.5800000000 506.8431695528 5 100 573.6000000000 False False 969 452 371 297 779 10257 1775.5400000000 138 10257 8 5 1774.1900000000 1776.6800000000 2.4900000000 276 10394 1.0000000000 1 1 1775.5400000000 75.4000000000 5 80 75.4000000000 False False 106 75 59 56 81 10258 1791.4800000000 138 10258 5 5 1791.3300000000 1791.8100000000 0.4800000000 280 2174 2.0000000000 14 24 1791.3300000000 299.9370779055 5 100 1092.0000000000 False False 1431 874 945 865 1345 10259 1799.9000000000 138 10259 96 94 1799.5700000000 1800.2900000000 0.7200000000 283 5779 7.0000000000 1 1 1799.9000000000 177.6063829787 94 100 177.6063829787 False False 161 141 131 109 123 223 263 203 252 264 164 230 175 234 135 224 227 196 307 217 194 119 204 209 167 144 220 245 111 100 201 216 118 165 97 161 159 116 159 116 259 245 150 126 196 241 198 159 176 145 125 79 155 245 248 270 203 150 133 140 94 197 158 164 97 190 169 103 152 209 237 158 138 150 120 133 151 204 113 157 262 189 228 417 205 156 148 182 124 150 108 269 177 143 10260 1804.7200000000 138 10260 86 82 1803.1500000000 1806.4100000000 3.2600000000 284 2075 11.8750000000 6 8 1804.5700000000 103.8816453926 82 100 366.5121951219 False False 580 665 264 817 140 502 245 410 80 94 576 80 373 93 378 840 684 116 800 725 331 307 145 250 108 529 75 276 534 314 354 765 299 493 194 562 277 671 156 181 296 169 92 351 236 129 599 233 99 90 708 210 327 683 681 651 305 145 262 619 88 866 98 522 636 485 406 309 185 560 673 113 68 749 657 78 546 114 186 77 103 367 10261 1813.8600000000 138 10261 90 79 1812.4000000000 1816.1000000000 3.7000000000 287 2003 3.5000000000 2 2 1813.9800000000 100.0000000000 79 100 397.7215189873 False False 276 179 193 524 694 279 687 284 343 497 690 495 323 752 407 656 372 443 546 244 426 320 339 60 316 408 514 143 269 470 559 589 179 605 200 282 222 412 141 435 327 285 268 454 559 636 323 274 294 292 732 751 505 534 107 103 235 643 674 413 711 196 194 290 162 211 226 305 682 134 300 574 445 1068 319 523 143 336 419 10262 1817.5000000000 138 10262 10 10 1817.1700000000 1817.7200000000 0.5500000000 287 2002 4.0000000000 1 1 1817.5000000000 268.5000000000 10 67 268.5000000000 False False 92 283 242 285 337 182 309 277 393 285 10263 1835.5300000000 138 10263 5 5 1835.3600000000 1835.6800000000 0.3200000000 294 1829 0.7282608695 62 92 1835.6200000000 218.4368715791 5 100 431.4000000000 False False 848 339 276 116 578 10264 1840.9100000000 138 10264 5 5 1840.2200000000 1841.0700000000 0.8500000000 296 2590 0.6976744186 22 43 1840.8200000000 359.4159898712 5 100 794.6000000000 False False 1649 566 491 201 1066 10265 1851.4600000000 138 10265 24 22 1850.7600000000 1851.8600000000 1.1000000000 301 2495 0.4640000000 95 125 1851.0500000000 521.2463239844 22 100 262.8181818181 False False 120 53 108 364 204 162 72 90 582 505 102 577 420 466 98 423 247 301 146 282 109 351 10266 1860.6200000000 138 10266 29 29 1859.1300000000 1861.2000000000 2.0700000000 304 2426 23.0000000000 1 1 1860.6200000000 274.6551724137 29 100 274.6551724137 False False 182 66 187 166 435 265 81 214 147 149 90 719 598 114 691 450 667 66 57 107 482 383 377 108 158 157 328 102 419 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 10267 1865.8600000000 138 10267 5 5 1865.5500000000 1866.0600000000 0.5100000000 305 2318 0.8727272727 107 110 1865.8400000000 111.5074446533 5 100 190.6000000000 False False 222 202 124 160 245 10268 1874.0400000000 138 10268 5 5 1873.9000000000 1874.2200000000 0.3200000000 308 3173 0.7380952380 10 42 1874.0400000000 766.9082113150 5 100 1765.4000000000 False False 2307 1815 1214 773 2718 10269 1877.0900000000 138 10269 31 30 1876.0000000000 1877.6000000000 1.6000000000 308 3179 2.5555555555 8 9 1876.9600000000 104.0258503050 30 100 264.7000000000 False False 101 66 71 80 70 210 447 241 72 190 166 788 696 103 812 584 504 60 80 128 456 236 502 63 70 196 386 112 394 57 10270 1881.6800000000 138 10270 10 10 1881.1100000000 1882.2800000000 1.1700000000 311 3111 5.0000000000 1 1 1881.6800000000 82.0000000000 10 83 82.0000000000 False False 61 114 57 91 91 113 68 60 59 106 10271 1893.5100000000 138 10271 21 19 1892.9900000000 1894.4900000000 1.5000000000 313 3294 0.3181818181 12 44 1893.5600000000 256.9121447384 19 83 128.9473684210 False False 230 78 89 79 126 77 82 127 133 61 95 68 444 90 365 105 68 58 75 10272 1900.0000000000 138 10272 94 94 1899.6000000000 1900.2800000000 0.6800000000 314 5485 0.9500000000 39 40 1900.0000000000 109.8702951558 94 100 352.8723404255 False False 369 337 247 277 253 489 505 484 502 487 300 492 313 522 282 426 507 327 552 520 399 264 442 388 449 226 375 494 297 211 417 272 259 387 180 357 245 283 352 226 420 474 296 320 384 481 312 188 344 292 278 139 300 445 462 505 361 335 285 183 299 394 330 349 222 339 335 191 292 395 600 355 245 337 275 302 328 375 206 285 346 385 447 549 473 296 375 360 245 280 219 578 365 280 10273 1909.3800000000 138 10273 6 5 1908.8200000000 1909.9300000000 1.1100000000 315 3385 1.7500000000 7 8 1909.2200000000 100.0000000000 5 100 112.2000000000 False False 134 207 80 62 78 10274 1940.3300000000 138 10274 43 41 1939.1500000000 1941.1000000000 1.9500000000 326 2876 2.1666666666 5 6 1940.3000000000 127.0184799292 41 100 143.7073170731 False False 135 77 109 133 55 71 169 196 68 156 125 217 232 244 220 111 379 183 229 209 165 51 164 69 115 227 143 194 121 92 163 106 94 65 57 78 55 127 152 212 124 10275 1972.5700000000 138 10275 7 5 1972.4400000000 1973.9200000000 1.4800000000 335 10407 1.0000000000 1 1 1972.5700000000 78.6000000000 5 60 78.6000000000 False False 55 76 84 102 76 10276 2079.1400000000 138 10276 83 79 2078.4400000000 2080.5600000000 2.1200000000 374 3514 3.0000000000 1 1 2079.1400000000 248.1392405063 79 100 248.1392405063 False False 122 84 392 135 559 808 130 207 793 411 156 198 104 99 641 143 207 246 181 202 88 227 157 174 375 231 89 304 407 148 266 152 253 79 155 75 345 106 170 217 293 125 110 153 805 98 252 210 260 105 146 56 94 125 169 52 395 88 88 1545 158 699 584 67 102 96 165 124 114 195 457 246 70 65 202 69 131 300 754 10277 2142.4000000000 138 10277 68 63 2141.4100000000 2144.5800000000 3.1700000000 395 4300 0.9328859060 143 149 2142.3100000000 449.6764130157 63 100 448.9682539682 False False 80 582 95 899 73 195 450 323 145 1110 166 172 757 983 306 119 759 266 281 1187 269 570 104 154 1141 926 921 72 146 615 1382 750 954 1000 317 156 457 118 733 265 277 359 776 319 705 764 903 103 83 712 202 125 149 228 621 101 196 115 616 220 131 332 250 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 10278 2200.0000000000 138 10278 95 94 2199.5200000000 2200.4300000000 0.9100000000 411 5530 1.0000000000 41 47 2200.0000000000 193.4004966796 94 100 503.9255319148 False False 503 536 284 408 298 820 622 658 811 613 388 889 351 765 422 593 849 536 851 799 649 374 632 544 600 385 497 657 372 267 677 327 332 513 233 505 438 363 466 387 818 759 375 476 538 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2290.2900000000 2293.3500000000 3.0600000000 438 4202 58.0000000000 1 1 2291.3900000000 235.0784313725 51 100 235.0784313725 False False 194 61 113 108 56 220 157 415 92 95 135 856 343 81 152 84 297 408 53 233 93 205 136 84 71 537 117 198 233 434 249 56 71 105 404 746 875 119 104 109 136 102 346 79 95 67 260 515 148 204 938 10282 2304.1800000000 138 10282 6 5 2304.0000000000 2304.4000000000 0.4000000000 441 4737 18.0000000000 1 1 2304.1800000000 151.2000000000 5 100 151.2000000000 False False 196 134 98 103 225 10283 2621.4300000000 138 10283 93 84 2619.2400000000 2624.1300000000 4.8900000000 531 5062 29.0000000000 1 1 2621.4300000000 320.0714285714 84 100 320.0714285714 False False 265 270 152 430 266 417 513 439 311 54 475 236 337 298 441 188 211 523 515 382 303 159 490 460 512 494 176 263 204 141 524 91 315 536 176 396 173 368 295 561 117 500 515 429 188 383 324 368 508 513 614 270 297 109 477 220 364 137 95 137 234 405 451 382 412 233 167 184 236 126 253 309 552 78 309 288 225 427 179 436 77 465 417 116 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 10284 2716.7900000000 138 10284 6 5 2716.0200000000 2717.2500000000 1.2300000000 561 4902 0.8550724637 135 138 2716.5000000000 127.2102880354 5 100 124.8000000000 False False 115 79 106 70 254 10285 2800.0000000000 138 10285 95 94 2799.4300000000 2800.5100000000 1.0800000000 578 5699 0.9534883720 37 43 2800.0000000000 150.2638270430 94 100 367.1595744680 False False 418 324 214 284 103 650 546 522 517 570 192 711 268 534 319 495 457 385 557 610 527 303 538 438 323 354 326 518 159 149 532 260 223 273 143 390 250 210 307 251 665 573 327 361 399 645 292 249 335 259 238 164 344 541 453 669 373 305 334 196 297 447 251 338 170 413 305 158 356 424 580 410 208 346 259 268 330 367 135 254 301 409 401 573 589 339 382 333 236 228 198 655 367 314 10286 2833.0000000000 138 10286 6 5 2832.5500000000 2833.2600000000 0.7100000000 585 5183 49.0000000000 1 1 2833.0000000000 138.2000000000 5 100 138.2000000000 False False 123 91 104 62 311 10287 3200.0000000000 138 10287 99 88 3198.8000000000 3201.6700000000 2.8700000000 663 5660 23.0000000000 1 1 3200.0000000000 230.4659090909 88 100 230.4659090909 False False 365 101 99 92 555 301 182 232 478 548 208 195 283 307 193 205 237 435 352 249 425 332 126 297 109 342 424 181 164 74 126 287 78 138 162 564 480 133 208 171 519 223 125 157 102 127 101 242 368 302 554 169 132 232 185 216 327 91 163 58 161 173 125 201 173 279 222 105 192 159 158 180 111 73 102 78 297 159 383 490 241 182 112 82 109 548 268 87 10288 3600.0000000000 138 10288 88 78 3598.0700000000 3602.4500000000 4.3800000000 769 5670 3.0000000000 2 3 3600.0000000000 122.5286340781 78 100 213.9358974358 False False 369 71 94 53 873 173 95 111 710 331 160 107 304 177 113 117 106 296 303 228 396 355 87 505 305 381 144 162 82 241 59 78 145 662 409 90 107 92 811 191 73 69 79 234 183 298 244 709 104 102 139 170 476 107 98 86 84 153 83 161 143 62 111 99 111 65 71 272 88 331 468 146 81 80 80 413 256 65 10289 1031.2400000000 139 10289 52 41 1030.6400000000 1032.0100000000 1.3700000000 15 10399 1.0000000000 1 1 1031.2400000000 73.8292682926 41 83 73.8292682926 False False 87 100 79 82 82 60 67 76 71 67 62 81 59 64 69 83 60 68 85 83 80 55 75 80 90 70 82 86 68 67 67 70 57 57 94 84 68 65 86 85 56 10290 1044.3800000000 139 10290 8 6 1043.5600000000 1045.0100000000 1.4500000000 20 10400 1.0000000000 1 1 1044.3800000000 66.5000000000 6 20 66.5000000000 False False 70 64 70 66 66 63 10291 1060.6200000000 139 10291 5 5 1060.4900000000 1060.9900000000 0.5000000000 21 43 23.0000000000 1 1 1060.6200000000 637.4000000000 5 100 637.4000000000 False False 576 645 663 427 876 10292 1178.3000000000 139 10292 22 19 1177.1600000000 1179.4900000000 2.3300000000 49 136 6.0000000000 1 1 1178.3000000000 114.0526315789 19 100 114.0526315789 False False 132 71 129 121 76 74 103 134 103 143 168 136 152 88 139 102 67 72 157 10293 1199.3800000000 139 10293 6 6 1198.2900000000 1200.6100000000 2.3200000000 53 10401 1.0000000000 1 1 1199.3800000000 90.3333333333 6 20 90.3333333333 False False 56 51 56 263 51 65 10294 1205.2100000000 139 10294 23 17 1202.7600000000 1206.5700000000 3.8100000000 56 10403 1.0000000000 1 1 1205.2100000000 141.1176470588 17 67 141.1176470588 False False 106 91 171 123 113 117 143 299 68 195 177 97 214 59 165 144 117 10295 1232.7100000000 139 10295 44 32 1231.3100000000 1234.6400000000 3.3300000000 64 10402 1.0000000000 1 1 1232.7100000000 87.5625000000 32 67 87.5625000000 False False 62 54 61 87 114 118 104 101 78 109 75 61 61 107 87 82 55 132 101 75 122 84 98 76 70 109 63 109 121 84 73 69 10296 1245.3800000000 139 10296 9 9 1244.7500000000 1246.1000000000 1.3500000000 68 10405 1.0000000000 1 1 1245.3800000000 78.8888888888 9 33 78.8888888888 False False 57 154 73 73 69 55 84 86 59 10297 1253.8000000000 139 10297 6 6 1253.1600000000 1254.1500000000 0.9900000000 71 10404 1.0000000000 1 1 1253.8000000000 69.1666666666 6 33 69.1666666666 False False 98 67 55 63 75 57 10298 1259.4200000000 139 10298 11 11 1258.9200000000 1259.8000000000 0.8800000000 72 5976 0.2941176470 4 17 1259.3400000000 141.6532043154 11 100 92.4545454545 False False 66 142 56 105 139 63 53 70 90 59 174 10299 1263.1200000000 139 10299 86 84 1262.5500000000 1263.9400000000 1.3900000000 73 5402 25.0000000000 1 1 1263.1200000000 263.8809523809 84 100 263.8809523809 False False 381 154 189 89 128 293 106 239 213 82 553 204 206 315 184 110 137 146 332 737 213 219 284 620 226 132 663 153 77 134 423 325 168 284 351 242 157 474 237 218 184 252 626 747 335 255 190 123 702 382 373 144 347 104 94 194 137 150 132 145 114 162 690 145 201 131 233 282 199 65 278 92 524 98 74 429 227 280 453 622 155 427 182 89 10300 1292.7600000000 139 10300 6 6 1292.6200000000 1293.3500000000 0.7300000000 84 6015 5.0000000000 1 1 1292.7600000000 104.6666666666 6 33 104.6666666666 False False 71 79 56 74 135 213 10301 1296.3200000000 139 10301 33 30 1295.7800000000 1296.9600000000 1.1800000000 85 341 7.0000000000 1 1 1296.3200000000 244.9333333333 30 100 244.9333333333 False False 435 75 215 409 82 413 181 72 91 379 342 416 318 60 446 226 381 270 206 383 349 213 146 372 295 61 169 192 92 59 10302 1323.4500000000 139 10302 7 7 1323.1800000000 1323.7600000000 0.5800000000 97 10406 1.0000000000 1 1 1323.4500000000 61.4285714285 7 20 61.4285714285 False False 58 61 57 81 69 52 52 10303 1335.6200000000 139 10303 5 5 1335.4100000000 1335.8800000000 0.4700000000 103 404 0.8923076923 56 65 1335.6200000000 162.7127621775 5 100 460.6000000000 False False 693 436 377 284 513 10304 1368.2400000000 139 10304 10 9 1367.1300000000 1369.0400000000 1.9100000000 118 10386 1.0000000000 1 1 1368.2400000000 98.5555555555 9 67 98.5555555555 False False 55 249 64 132 132 57 66 64 68 10305 1372.9900000000 139 10305 5 5 1372.3500000000 1373.5800000000 1.2300000000 118 10387 1.0000000000 1 1 1372.9900000000 64.4000000000 5 20 64.4000000000 False False 55 63 74 62 68 10306 1455.5000000000 139 10306 43 40 1455.0500000000 1456.4300000000 1.3800000000 149 10385 1.0000000000 1 1 1455.5000000000 72.7000000000 40 100 72.7000000000 False False 70 78 77 91 95 70 122 58 66 85 70 64 89 57 78 71 59 55 99 59 92 88 51 59 67 58 83 56 81 82 64 75 71 55 68 71 67 68 64 75 10307 1462.9700000000 139 10307 47 42 1462.2200000000 1464.0900000000 1.8700000000 150 581 4.0000000000 1 4 1463.2500000000 434.4793695329 42 100 178.8571428571 False False 63 467 192 199 598 68 649 64 140 321 130 164 104 91 304 59 89 168 183 130 118 279 63 94 149 60 57 162 102 80 74 136 73 159 276 67 220 240 426 69 53 372 10308 1470.9900000000 139 10308 21 17 1470.5300000000 1471.6500000000 1.1200000000 153 10384 1.0000000000 2 2 1471.0400000000 100.0000000000 17 83 140.1176470588 False False 127 142 66 152 131 254 68 60 98 145 134 56 104 165 157 242 281 10309 1477.4700000000 139 10309 70 61 1476.6100000000 1478.4300000000 1.8200000000 156 750 2.3333333333 3 3 1477.4700000000 100.2710276315 61 100 124.0983606557 False False 194 110 92 69 214 101 185 54 72 269 125 101 281 95 166 112 82 87 118 98 155 66 65 154 72 160 118 78 114 149 71 204 99 156 105 89 91 80 86 61 107 64 99 104 90 107 266 148 110 167 158 187 148 195 58 251 126 158 63 77 89 10310 1500.0000000000 139 10310 98 93 1499.4800000000 1500.3900000000 0.9100000000 162 5437 2.0000000000 1 1 1500.0000000000 141.2150537634 93 100 141.2150537634 False False 157 152 134 120 107 228 167 178 271 166 139 215 89 229 107 178 200 158 204 214 140 104 141 105 157 82 138 189 97 99 191 108 127 127 115 136 131 195 98 189 180 86 143 143 122 93 87 164 110 98 66 121 135 147 135 163 107 99 64 134 207 127 155 117 167 152 68 102 174 260 140 93 176 125 140 120 177 83 133 139 141 153 179 214 111 157 116 131 96 100 161 118 122 10311 1522.2000000000 139 10311 37 30 1521.6300000000 1523.0500000000 1.4200000000 170 10383 1.0000000000 1 1 1522.2000000000 77.8666666666 30 100 77.8666666666 False False 76 58 68 75 60 80 100 100 85 83 76 86 105 60 55 98 91 87 61 79 112 51 64 74 63 87 75 62 92 73 10312 1524.7600000000 139 10312 5 5 1524.5100000000 1525.0100000000 0.5000000000 170 695 0.3076923076 3 13 1524.3800000000 345.2151447174 5 100 345.6000000000 False False 519 395 173 258 383 10313 1528.6000000000 139 10313 42 37 1528.0100000000 1529.4800000000 1.4700000000 171 856 0.1666666666 10 18 1528.4500000000 157.5213185149 37 83 78.6486486486 False False 65 59 66 90 88 74 57 121 90 64 99 86 68 92 53 61 57 141 74 77 118 87 58 57 129 53 93 78 50 106 59 103 59 78 79 57 64 10314 1554.2400000000 139 10314 8 8 1553.7400000000 1554.7500000000 1.0100000000 184 10390 1.0000000000 1 1 1554.2400000000 66.1250000000 8 50 66.1250000000 False False 76 63 55 69 72 55 75 64 10315 1571.4200000000 139 10315 36 32 1570.6500000000 1572.1600000000 1.5100000000 191 1074 5.0000000000 2 2 1571.4200000000 100.0000000000 32 100 153.2812500000 False False 104 82 79 114 816 56 92 60 134 73 102 78 404 83 453 67 73 74 73 71 74 125 85 63 71 341 63 675 56 84 90 90 10316 1602.1900000000 139 10316 10 9 1601.8800000000 1602.8500000000 0.9700000000 206 10389 1.0000000000 1 1 1602.1900000000 104.2222222222 9 100 104.2222222222 False False 61 100 92 112 108 88 191 100 86 10317 1613.1200000000 139 10317 31 25 1612.0900000000 1615.6500000000 3.5600000000 210 1009 3.0000000000 1 1 1613.1200000000 123.2000000000 25 100 123.2000000000 False False 111 74 174 207 195 64 51 89 71 71 78 76 114 94 121 120 172 183 195 148 81 161 98 91 241 10318 1629.2700000000 139 10318 43 41 1628.3900000000 1630.0800000000 1.6900000000 220 1291 20.3333333333 3 3 1629.1100000000 100.0000000000 41 100 634.5121951219 False False 791 186 160 1057 1183 632 147 1453 1335 476 128 1406 86 184 552 57 312 1594 895 400 86 1586 1127 1166 169 159 128 1702 129 411 98 115 1305 95 92 1103 679 637 319 1640 235 10319 1633.7700000000 139 10319 6 5 1633.1800000000 1634.3400000000 1.1600000000 222 10388 1.0000000000 1 1 1633.7700000000 181.2000000000 5 100 181.2000000000 False False 247 188 214 97 160 10320 1645.4300000000 139 10320 69 63 1644.1400000000 1646.0200000000 1.8800000000 228 1357 1.2857142857 3 7 1645.4600000000 317.2792973784 63 100 184.4920634920 False False 112 112 461 501 182 197 522 106 73 94 248 260 84 86 95 96 62 298 125 146 93 122 189 146 247 98 64 66 191 217 74 461 146 163 62 71 738 217 221 198 149 88 731 74 803 79 61 64 66 140 72 54 95 88 102 294 83 237 101 132 87 273 106 10321 1667.2700000000 139 10321 39 35 1666.2100000000 1669.4200000000 3.2100000000 236 1180 6.5000000000 1 2 1667.7300000000 397.4426080449 35 100 393.0285714285 False False 57 55 63 779 1070 82 74 356 78 96 108 678 1126 215 71 465 108 61 593 480 410 1348 1235 59 957 304 1113 66 98 89 78 116 288 651 329 10322 1675.7800000000 139 10322 15 13 1675.3600000000 1676.2900000000 0.9300000000 239 6116 0.6000000000 2 5 1675.6800000000 100.0000000000 13 100 102.9230769230 False False 62 124 99 73 168 155 106 80 63 142 79 71 116 10323 1722.5800000000 139 10323 14 12 1721.8800000000 1723.2600000000 1.3800000000 256 1432 21.0000000000 1 1 1722.5800000000 168.0833333333 12 100 168.0833333333 False False 513 58 267 190 59 65 58 58 53 167 464 65 10324 1733.5400000000 139 10324 5 5 1733.2300000000 1733.5900000000 0.3600000000 259 1805 0.7317073170 37 41 1733.3600000000 139.3239038082 5 100 329.4000000000 False False 420 256 301 256 414 10325 1747.7600000000 139 10325 28 23 1747.0400000000 1748.3500000000 1.3100000000 265 1734 0.2592592592 13 27 1747.8300000000 162.9989028466 23 83 91.7391304347 False False 70 62 182 85 58 79 126 68 98 91 57 84 58 160 64 78 80 135 64 57 185 109 60 10326 1754.6600000000 139 10326 5 5 1754.5400000000 1755.1700000000 0.6300000000 269 1679 0.6666666666 5 6 1754.9900000000 100.0000000000 5 80 74.8000000000 False False 91 56 71 93 63 10327 1767.5100000000 139 10327 28 26 1766.8800000000 1767.9300000000 1.0500000000 272 1707 0.2222222222 4 18 1767.4400000000 515.2932636530 26 100 286.1153846153 False False 81 337 416 112 107 129 345 185 674 112 354 360 411 277 833 757 525 158 234 106 62 214 63 128 222 237 10328 1790.9500000000 139 10328 77 69 1790.0000000000 1793.2900000000 3.2900000000 280 2210 9.0000000000 1 1 1790.9500000000 291.2028985507 69 100 291.2028985507 False False 228 408 94 265 708 87 66 625 1877 97 153 140 364 181 225 116 314 75 166 1281 64 277 97 387 1091 78 181 330 97 130 262 281 156 69 294 78 57 107 54 380 116 214 72 163 94 232 130 97 489 77 244 417 380 724 253 107 107 104 80 135 1034 66 1699 168 65 186 54 459 187 10329 1799.8000000000 139 10329 90 90 1799.5400000000 1800.3200000000 0.7800000000 283 7570 1.0000000000 1 2 1799.8000000000 107.3401572603 90 100 267.3777777777 False False 206 216 161 141 174 272 436 354 327 333 247 308 350 214 264 312 216 565 308 290 172 281 358 335 373 457 154 140 204 147 229 90 172 228 154 316 144 475 299 248 183 289 504 349 360 234 225 220 239 193 438 461 532 263 262 178 279 124 232 217 234 115 257 225 247 293 367 334 272 343 225 151 174 202 247 103 201 367 238 326 263 267 225 353 165 285 125 550 276 182 10330 1804.6800000000 139 10330 88 88 1803.1200000000 1805.9700000000 2.8500000000 284 2051 0.8278688524 41 122 1804.6200000000 1997.3151502356 88 100 6487.9659090909 False False 12056 12060 5034 13915 2524 10004 1126 4327 7751 1628 2194 10590 1240 6613 1841 7535 15241 11633 1898 15233 13152 6535 5935 2611 4540 1180 1811 10669 1702 5397 1136 10249 5751 6174 14326 5766 9115 3681 10534 4920 13175 2631 3908 5567 3352 1640 6209 4435 2187 10852 4111 1550 1986 13136 3689 6483 12574 13577 11308 5801 2803 4930 12296 1044 2308 16406 2085 9684 12570 9257 7312 5272 3702 10928 710 13206 2051 2049 14004 652 12081 1649 10182 1894 3929 1316 1870 6953 10331 1813.8100000000 139 10331 108 86 1812.2900000000 1817.8200000000 5.5300000000 287 1895 9.0000000000 6 6 1813.6500000000 100.0000000000 86 100 1940.9767441860 False False 1487 1044 1076 2865 3649 1813 3210 1955 2006 144 2433 2993 2468 1680 2988 167 2496 3014 2438 2599 2928 1222 2087 2021 1876 169 2256 2366 3273 777 65 1310 2309 105 3194 2694 949 2309 1070 2092 1309 2685 764 2329 2543 2030 1494 2150 3471 3274 2168 2110 2225 1366 2810 119 3491 3018 2811 142 506 605 1334 3762 3295 2332 3622 1246 1084 1581 1043 1137 1322 1642 3594 126 1707 3227 2563 2073 1628 2274 859 1987 2361 108 10332 1835.5300000000 139 10332 5 5 1835.4600000000 1835.8000000000 0.3400000000 294 1829 0.7282608695 65 92 1835.6200000000 217.8872157719 5 100 413.4000000000 False False 760 342 282 129 554 10333 1840.9200000000 139 10333 6 6 1840.4500000000 1841.4100000000 0.9600000000 296 2590 0.6976744186 19 43 1840.8200000000 216.5866897378 6 100 924.6666666666 False False 2271 763 717 90 257 1450 10334 1851.3500000000 139 10334 23 22 1850.4700000000 1851.9700000000 1.5000000000 301 2501 2.2800000000 19 25 1851.1100000000 338.9131048198 22 100 241.5454545454 False False 91 82 96 325 208 161 54 97 548 483 87 593 390 434 86 365 173 265 123 263 105 285 10335 1860.7600000000 139 10335 24 23 1860.3800000000 1861.2300000000 0.8500000000 304 2409 17.7500000000 4 4 1860.6500000000 100.0000000000 23 100 203.4347826086 False False 94 106 78 291 144 137 98 55 67 498 393 455 294 414 62 299 223 242 56 113 110 213 237 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 10336 1865.8400000000 139 10336 5 5 1865.7600000000 1865.8600000000 0.1000000000 305 2318 0.8727272727 63 110 1865.8400000000 496.0709786049 5 100 853.6000000000 False False 1024 868 513 735 1128 10337 1873.8600000000 139 10337 6 6 1873.7400000000 1874.1600000000 0.4200000000 308 3232 18.0000000000 1 1 1873.8600000000 375.3333333333 6 100 375.3333333333 False False 556 500 341 167 621 67 10338 1877.0200000000 139 10338 30 29 1875.2000000000 1877.5900000000 2.3900000000 308 3236 13.0000000000 2 2 1876.8200000000 100.0000000000 29 100 247.7931034482 False False 93 89 149 165 314 222 65 175 101 160 705 597 91 685 537 423 121 66 114 407 181 414 137 180 140 348 80 373 54 10339 1881.8600000000 139 10339 24 22 1881.1700000000 1882.2600000000 1.0900000000 311 3069 6.4000000000 2 5 1881.8200000000 221.2740082170 22 100 216.8181818181 False False 240 68 203 449 300 64 79 164 80 198 79 80 57 391 458 54 435 284 87 346 223 431 10340 1900.0000000000 139 10340 94 94 1899.6800000000 1900.2800000000 0.6000000000 314 5485 0.9500000000 32 40 1900.0000000000 254.8344164528 94 100 819.1276595744 False False 849 763 563 652 561 1116 1154 1117 1222 1179 742 1175 747 1189 672 950 1075 810 1302 1225 904 599 1024 898 1087 604 924 1098 622 472 926 666 585 857 415 772 796 654 796 545 1114 1037 655 655 918 1087 724 511 725 739 637 293 680 1010 1063 1219 875 735 676 402 639 922 753 823 568 794 828 410 642 1016 1299 780 510 718 642 695 732 863 479 729 958 771 1010 1319 1092 630 827 947 652 610 497 1378 788 615 10341 1932.4900000000 139 10341 7 7 1932.0100000000 1933.1300000000 1.1200000000 323 10392 1.0000000000 1 2 1932.6800000000 100.0000000000 7 33 70.1428571428 False False 95 68 67 68 58 65 70 10342 1940.2100000000 139 10342 77 76 1939.2200000000 1940.8800000000 1.6600000000 326 2874 7.0000000000 1 1 1940.2100000000 442.6578947368 76 100 442.6578947368 False False 133 107 85 779 274 152 361 653 130 764 622 382 197 316 134 846 931 243 192 176 678 607 928 1163 110 188 91 126 1189 191 983 637 103 1693 73 850 105 899 1308 870 214 804 341 428 1204 715 821 145 555 496 153 920 67 83 100 250 431 192 339 71 78 313 121 114 286 144 399 273 169 182 594 156 740 119 885 471 0c1bff2d-2cf7-4fc1-9f76-3268c2c7f783 Cinnamic acid, 4-hydroxy-, trans- Acid (Phenylpropanoic) M000117 101 E- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ 501-98-4 ChEBI:32374 C00811 4-Coumarate 1ef40969-7c28-45f0-b509-5b0dd56a5191 Cinnamic acid, 4-hydroxy-, trans- (2TMS) A195001 101 C15H24O3Si2 True False False 1 10343 1945.4300000000 139 10343 90 88 1944.1700000000 1947.3500000000 3.1800000000 327 3001 0.5263157894 10 19 1945.3500000000 1978.6190499831 88 100 483.0340909090 False False 211 404 729 301 553 1225 168 147 978 3171 239 395 77 334 685 314 385 293 99 297 517 267 178 121 263 2484 94 578 203 762 2011 201 357 81 634 253 150 92 202 275 467 279 200 445 93 72 284 196 667 224 142 112 132 352 197 320 268 416 269 232 1017 140 535 145 680 120 718 1326 403 271 275 355 163 297 2359 90 231 4488 425 163 310 195 121 255 108 227 589 406 10344 1959.6900000000 139 10344 7 7 1959.0000000000 1959.8500000000 0.8500000000 332 5909 0.0909090909 25 33 1959.7400000000 157.1470292083 7 80 80.5714285714 False False 166 67 62 63 71 76 59 10345 1997.4100000000 139 10345 38 29 1996.1000000000 1998.2600000000 2.1600000000 341 3839 0.1666666666 42 60 1997.3800000000 151.1611639299 29 100 78.1724137931 False False 89 60 70 54 172 57 136 93 71 74 83 69 66 114 60 78 89 82 84 68 93 67 61 64 62 68 56 70 57 10346 2013.6300000000 139 10346 9 8 2012.3700000000 2014.7800000000 2.4100000000 347 5472 1.0000000000 1 3 2013.8200000000 100.0000000000 8 80 120.6250000000 False False 79 251 73 71 86 63 74 268 10347 2045.4300000000 139 10347 14 12 2044.8800000000 2046.6600000000 1.7800000000 359 10393 1.0000000000 1 1 2045.4300000000 63.8333333333 12 40 63.8333333333 False False 56 82 66 52 61 54 62 57 75 69 70 62 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10348 2079.0900000000 139 10348 87 87 2078.5100000000 2080.4400000000 1.9300000000 374 3443 0.7272727272 79 99 2079.0900000000 219.3430132201 87 100 1078.8390804597 False False 596 497 1685 741 2463 3238 772 1170 3277 2241 850 1093 611 507 2855 242 657 1107 1205 877 841 360 1152 859 1103 2099 1244 481 249 1232 2144 745 1407 86 705 1313 416 802 373 2029 536 950 233 1107 1599 762 473 873 3110 546 1317 1083 1267 584 741 186 577 721 905 222 1444 476 515 315 3351 825 3190 2547 403 738 604 279 764 824 591 1066 2796 1154 272 547 1007 386 633 200 1423 3245 148 10349 2099.0900000000 139 10349 45 33 2098.1700000000 2100.6000000000 2.4300000000 380 3660 20.0000000000 2 2 2099.0000000000 100.0000000000 33 100 240.1818181818 False False 70 67 162 104 1235 122 106 70 95 69 922 73 74 809 180 59 96 82 62 55 73 56 64 73 105 69 137 66 64 830 1745 69 63 10350 2136.3400000000 139 10350 23 22 2134.6000000000 2137.2600000000 2.6600000000 394 4430 2.7500000000 2 4 2136.3400000000 130.9776411269 22 100 79.4090909090 False False 80 81 90 54 66 69 64 98 91 88 63 131 85 79 89 71 71 85 65 52 112 63 10351 2142.2900000000 139 10351 72 72 2141.3800000000 2144.4600000000 3.0800000000 395 4300 0.9328859060 99 149 2142.3100000000 1418.0891633329 72 100 1258.1111111111 False False 274 1790 318 2907 253 649 1412 949 527 3658 469 252 541 2402 3144 981 413 2431 140 828 966 3768 879 1778 319 467 3506 2929 2701 206 480 1842 3999 2381 3108 101 3359 1014 609 153 1390 421 2356 845 839 1034 2444 1007 2308 2409 3012 291 220 2258 623 434 447 701 1895 291 60 178 648 358 145 1920 673 182 448 68 1029 747 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 10352 2200.0000000000 139 10352 94 94 2199.7600000000 2200.4300000000 0.6700000000 411 5530 1.0000000000 29 47 2200.0000000000 410.0938255181 94 100 1068.1063829787 False False 1108 1152 587 838 546 1744 1278 1439 1766 1318 811 1979 742 1580 940 1217 1616 1196 1648 1624 1339 790 1358 1219 1294 775 1079 1374 811 561 1466 741 728 1097 449 1058 885 781 1007 827 1747 1673 846 1014 1124 1622 800 569 1045 1133 779 415 807 1287 1326 1744 1224 920 777 381 799 1329 1052 1024 758 1238 1152 372 740 1348 1640 1124 564 1106 887 877 946 1198 477 956 877 1090 1131 1650 1456 753 1155 1049 769 743 632 1869 980 660 10353 2244.5700000000 139 10353 75 59 2241.8500000000 2245.7700000000 3.9200000000 427 3995 2.0000000000 1 1 2244.5700000000 97.7457627118 59 100 97.7457627118 False False 77 172 135 101 150 83 157 87 92 194 95 70 142 59 107 84 113 74 82 78 57 120 159 82 72 72 74 129 67 104 65 86 60 156 90 66 117 84 182 155 232 61 86 82 77 82 73 61 63 58 66 73 93 111 85 54 81 84 96 10354 2286.2600000000 139 10354 60 60 2284.5700000000 2288.8100000000 4.2400000000 438 4067 0.9178082191 104 146 2286.2100000000 341.7764063017 60 100 1626.3500000000 False False 1592 1022 1451 1466 2322 2040 2528 1249 1084 1836 3028 2167 1239 702 1769 1398 3100 3081 814 318 2628 1557 1957 1053 1137 1018 3222 1409 2206 438 2430 3093 2436 727 994 1306 2856 3137 3220 1446 507 1249 1225 1683 220 1274 2289 1195 774 402 719 643 2046 762 965 3104 995 1993 339 2721 10355 2291.3200000000 139 10355 57 57 2290.5100000000 2293.2100000000 2.7000000000 438 4062 0.8023255813 73 86 2291.2600000000 1161.9359063948 57 100 370.6140350877 False False 332 149 149 157 409 274 747 154 149 223 1422 547 154 84 268 166 555 702 71 413 210 349 224 168 138 886 197 342 62 386 801 443 119 276 155 671 1290 1613 200 102 184 175 211 153 551 145 112 55 89 59 453 109 90 856 228 331 1567 10356 2301.7500000000 139 10356 10 10 2301.1400000000 2301.8800000000 0.7400000000 440 4654 5.6000000000 1 5 2301.7100000000 212.5248472975 10 100 160.4000000000 False False 125 221 117 74 212 260 76 81 147 291 10357 2369.4800000000 139 10357 6 5 2369.0600000000 2369.9200000000 0.8600000000 466 4738 0.7195121951 66 82 2369.3500000000 145.7086139888 5 100 236.0000000000 False False 321 211 139 76 433 10358 2409.2700000000 139 10358 5 5 2408.7600000000 2409.2900000000 0.5300000000 481 4531 0.8095238095 64 84 2409.0200000000 217.2318437646 5 100 360.2000000000 False False 468 355 241 165 572 10359 2457.9600000000 139 10359 5 5 2457.5100000000 2458.6800000000 1.1700000000 492 10391 1.0000000000 1 1 2457.9600000000 238.8000000000 5 100 238.8000000000 False False 387 258 291 162 96 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 10360 2621.1900000000 139 10360 88 88 2619.1600000000 2622.6800000000 3.5200000000 531 5012 0.6558441558 51 154 2621.2200000000 2672.0325167258 88 100 7222.6022727272 False False 6503 5982 3480 9105 6839 10023 10473 10239 8459 1156 10679 8360 8980 7213 9947 3957 4511 10593 11707 9575 7258 3814 10936 10656 12035 846 11733 4010 7243 5296 602 3065 12078 1748 7107 11518 4234 9383 3915 8795 6721 11961 2267 11315 9035 11681 4262 9842 8141 9768 10279 11303 11902 6231 8183 2569 11282 6479 8964 3088 2992 3233 5062 9608 12009 10071 9768 7355 4093 5410 4263 3203 1070 5275 837 7743 11695 1633 8148 7242 5782 10091 3855 9983 1974 11474 10023 2371 10361 2624.4800000000 139 10361 9 9 2623.7300000000 2624.8700000000 1.1400000000 532 8437 0.3500000000 17 20 2624.4900000000 126.2627306739 9 83 7684.5555555555 False False 6845 4964 9518 11179 6303 6756 8185 9050 6361 10362 2668.0700000000 139 10362 9 9 2667.4600000000 2669.2700000000 1.8100000000 546 4945 9.0000000000 1 2 2668.2700000000 131.4735900859 9 100 112.0000000000 False False 61 120 95 73 93 91 140 183 152 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 10363 2716.6500000000 139 10363 5 5 2716.1600000000 2716.9600000000 0.8000000000 561 4902 0.8550724637 111 138 2716.5000000000 256.3100398087 5 100 254.6000000000 False False 247 172 217 119 518 10364 2721.8900000000 139 10364 14 14 2721.3100000000 2722.5400000000 1.2300000000 562 4828 0.5172413793 3 87 2722.0400000000 626.3011813315 14 100 303.2142857142 False False 59 784 76 503 70 401 92 80 138 95 82 93 519 1253 10365 2800.0000000000 139 10365 94 94 2799.5700000000 2800.5100000000 0.9400000000 578 5699 0.9534883720 24 43 2800.0000000000 317.1464732579 94 100 772.7340425531 False False 902 632 431 564 253 1400 1158 1106 1090 1189 398 1500 507 1130 734 1026 1000 768 1165 1248 1078 621 1095 912 747 779 637 1085 344 337 1241 535 519 587 306 843 513 426 679 537 1481 1283 676 738 840 1277 617 499 642 620 555 346 692 1148 887 1422 804 524 724 418 595 926 647 737 366 865 712 374 697 938 1165 814 438 755 587 607 751 716 286 544 619 835 884 1202 1257 731 738 633 456 480 422 1325 752 568 10366 2833.1500000000 139 10366 5 5 2832.8900000000 2833.5300000000 0.6400000000 585 5158 0.8395061728 114 162 2833.0900000000 385.2780440505 5 100 587.8000000000 False False 610 339 439 283 1268 10367 3200.0000000000 139 10367 98 94 3198.5200000000 3200.5800000000 2.0600000000 663 5641 0.7878787878 22 33 3200.0000000000 208.8227877666 94 100 468.2659574468 False False 776 257 199 205 79 1169 639 450 506 1017 86 1103 375 451 640 608 431 389 431 937 749 468 918 713 251 721 185 773 102 94 1011 324 352 198 253 637 181 149 263 366 1178 1054 267 433 321 1133 450 258 345 221 302 289 504 820 652 1221 356 274 532 374 502 787 167 381 80 386 380 257 424 340 642 547 228 365 317 348 369 257 126 211 141 595 311 786 1050 515 371 283 160 112 211 1113 607 208 10368 3345.7400000000 139 10368 23 22 3344.2500000000 3347.1500000000 2.9000000000 697 5133 0.4736842105 10 38 3345.5100000000 309.0589615531 22 100 140.1363636363 False False 73 356 93 108 53 58 177 75 98 196 76 73 107 162 206 66 67 115 72 113 616 123 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 10369 3600.0000000000 139 10369 101 90 3598.9700000000 3601.2800000000 2.3100000000 769 5661 0.8461538461 19 26 3600.0000000000 504.6756183384 90 100 405.4666666666 False False 747 132 163 143 1753 415 236 254 1566 770 359 217 649 340 252 198 200 640 677 473 832 789 143 1053 65 650 764 261 326 71 188 564 81 85 155 342 1364 903 219 291 197 1718 422 163 163 95 174 265 392 602 479 1581 224 174 344 332 409 993 93 199 57 212 199 232 352 137 311 318 126 246 230 237 178 149 102 105 79 592 187 679 970 372 186 143 67 61 130 803 571 112 10370 984.3000000000 140 10370 24 23 983.4300000000 986.2600000000 2.8300000000 1 7067 1.6666666666 1 3 984.2000000000 313.6560190344 23 67 484.4347826086 False False 247 1102 278 517 356 133 317 327 278 268 451 436 218 323 515 372 251 321 333 1119 2124 241 615 10371 999.3500000000 140 10371 133 94 996.6700000000 1002.8700000000 6.2000000000 6 10372 1.0000000000 1 1 999.3500000000 210.0425531914 94 100 210.0425531914 False False 169 87 134 225 142 321 385 389 257 312 160 196 127 354 103 422 312 309 410 206 145 112 301 290 231 238 121 266 153 150 288 136 117 289 102 114 105 128 157 114 292 263 110 186 165 273 92 154 339 296 127 130 163 286 184 323 127 174 210 93 187 146 108 206 204 322 340 131 227 382 386 232 100 193 139 215 147 177 147 184 186 275 167 476 303 134 216 282 185 122 134 180 242 105 10372 1014.7400000000 140 10372 6 6 1014.2000000000 1015.4000000000 1.2000000000 10 10374 1.0000000000 1 1 1014.7400000000 66.1666666666 6 33 66.1666666666 False False 56 72 58 72 61 78 10373 1030.8400000000 140 10373 88 86 1030.0100000000 1031.5600000000 1.5500000000 15 18 17.0000000000 1 1 1030.8400000000 136.8953488372 86 100 136.8953488372 False False 95 122 130 117 170 61 120 94 161 72 144 262 90 173 104 81 156 240 170 225 154 117 164 76 101 93 165 89 163 173 159 60 85 165 96 88 153 154 164 103 150 164 189 163 113 62 59 181 139 100 60 119 177 135 116 112 98 165 147 185 60 99 178 142 169 150 123 116 201 259 86 168 79 106 455 59 136 162 64 223 116 155 69 213 72 170 10374 1044.1300000000 140 10374 11 7 1043.0200000000 1045.0100000000 1.9900000000 20 10373 1.0000000000 1 1 1044.1300000000 129.1428571428 7 80 129.1428571428 False False 80 74 53 277 228 65 127 10375 1060.7100000000 140 10375 5 5 1060.5900000000 1060.8100000000 0.2200000000 21 27 0.6956521739 23 46 1060.6400000000 1758.1347024895 5 100 6178.0000000000 False False 5646 5675 6285 4529 8755 10376 1161.9000000000 140 10376 94 94 1161.3200000000 1162.3000000000 0.9800000000 42 6766 1.0000000000 5 8 1161.9000000000 112.2473281315 94 100 325.8404255319 False False 378 367 352 186 218 577 239 392 561 295 179 239 189 449 213 503 463 211 294 544 485 304 242 366 219 338 214 293 354 222 416 256 372 252 327 431 188 351 279 365 279 593 152 324 237 320 210 272 389 314 185 271 172 242 292 289 349 291 337 290 155 452 135 454 390 507 520 239 203 269 541 250 207 391 383 385 403 438 403 440 211 397 261 382 544 215 396 227 372 271 317 263 268 409 10377 1178.1400000000 140 10377 31 28 1177.2900000000 1179.4900000000 2.2000000000 49 118 3.5000000000 2 2 1178.3200000000 100.0000000000 28 100 400.2500000000 False False 666 52 367 593 83 583 190 67 114 437 502 509 479 52 708 782 646 634 510 716 459 235 160 469 749 62 274 109 10378 1182.3800000000 140 10378 105 92 1181.5700000000 1182.9500000000 1.3800000000 50 10369 1.0000000000 1 1 1182.3800000000 124.9565217391 92 100 124.9565217391 False False 119 89 106 108 114 190 154 135 154 162 112 111 130 94 148 151 114 140 181 145 119 141 162 138 153 217 76 101 107 140 115 94 133 89 115 104 119 121 89 148 105 124 137 131 124 115 139 120 108 112 123 110 123 116 122 125 111 90 125 126 103 109 83 145 138 111 100 130 164 127 111 76 100 105 144 185 106 141 104 124 148 175 189 90 164 121 121 126 87 136 96 113 10379 1192.6700000000 140 10379 12 12 1191.9700000000 1193.1800000000 1.2100000000 52 10368 1.0000000000 1 1 1192.6700000000 62.9166666666 12 50 62.9166666666 False False 58 71 53 59 73 66 67 58 67 65 55 63 10380 1200.0000000000 140 10380 95 94 1199.5900000000 1200.4400000000 0.8500000000 53 6038 2.0000000000 3 3 1200.0000000000 100.0000000000 94 100 840.2234042553 False False 624 874 693 760 704 975 1239 1203 1327 755 836 1003 651 1431 594 1222 1455 859 1198 961 885 572 795 969 1241 840 598 886 700 582 867 688 747 789 641 613 867 686 979 607 906 991 726 680 745 1021 743 713 747 740 725 667 812 856 883 943 1040 647 567 663 672 1082 1021 1056 636 1068 833 686 673 1113 1362 599 815 663 560 709 683 1062 678 785 703 569 1128 1337 935 578 1015 788 673 753 658 877 756 724 10381 1204.7100000000 140 10381 7 5 1203.9600000000 1205.4300000000 1.4700000000 56 7679 0.6666666666 3 3 1206.0800000000 100.0000000000 5 33 74.8000000000 False False 57 58 67 121 71 10382 1222.0800000000 140 10382 10 10 1221.7000000000 1222.9200000000 1.2200000000 60 10371 1.0000000000 1 1 1222.0800000000 64.0000000000 10 50 64.0000000000 False False 65 61 75 53 71 77 54 56 72 56 10383 1253.9800000000 140 10383 9 6 1253.2500000000 1254.2400000000 0.9900000000 71 10370 1.0000000000 1 1 1253.9800000000 61.1666666666 6 33 61.1666666666 False False 76 53 60 50 54 74 10384 1259.3600000000 140 10384 41 36 1258.5500000000 1260.1200000000 1.5700000000 72 5976 0.2941176470 11 17 1259.3400000000 193.1999221176 36 100 84.7777777777 False False 68 63 91 80 91 196 71 71 70 59 62 55 85 64 137 176 72 64 65 66 61 71 77 61 66 68 64 68 106 81 120 61 73 235 77 57 10385 1263.5300000000 140 10385 8 6 1262.7300000000 1263.9100000000 1.1800000000 73 10366 1.0000000000 1 1 1263.5300000000 66.0000000000 6 50 66.0000000000 False False 58 70 67 59 83 59 10386 1271.9800000000 140 10386 34 29 1271.4300000000 1272.9000000000 1.4700000000 76 258 0.4117647058 4 17 1271.8800000000 453.2075724148 29 100 161.9655172413 False False 78 387 164 116 83 127 79 142 270 124 116 83 152 133 123 368 534 144 97 379 87 86 59 64 134 82 78 324 84 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 10387 1292.7900000000 140 10387 12 12 1292.4400000000 1293.5700000000 1.1300000000 84 6012 0.5000000000 5 18 1292.7900000000 801.9749785845 12 50 454.1666666666 False False 588 490 365 76 518 951 101 197 179 1563 162 260 10388 1296.3000000000 140 10388 46 43 1294.9900000000 1296.9100000000 1.9200000000 85 325 2.5000000000 1 2 1296.2800000000 187.6714166176 43 100 1307.4418604651 False False 3462 288 89 476 83 1741 3258 672 118 3234 1129 568 606 3284 2567 67 2729 2161 452 3510 1795 2522 2378 1590 281 86 2863 2460 1230 952 312 2555 2555 161 190 207 138 96 67 914 1508 647 219 10389 1323.7300000000 140 10389 9 9 1323.2000000000 1324.2700000000 1.0700000000 97 10367 1.0000000000 1 1 1323.7300000000 65.3333333333 9 33 65.3333333333 False False 59 62 61 66 93 65 54 69 59 10390 1332.7800000000 140 10390 6 6 1332.6800000000 1332.9500000000 0.2700000000 102 399 1.0000000000 4 4 1332.8000000000 100.0000000000 6 100 133.5000000000 False False 90 114 215 127 132 123 10391 1335.6700000000 140 10391 5 5 1335.5900000000 1335.7100000000 0.1200000000 103 404 0.8923076923 49 65 1335.6200000000 233.1899640854 5 100 658.4000000000 False False 978 635 553 401 725 10392 1346.1200000000 140 10392 6 5 1345.7800000000 1346.7000000000 0.9200000000 110 10363 1.0000000000 1 1 1346.1200000000 73.2000000000 5 67 73.2000000000 False False 74 69 89 62 72 10393 1349.7800000000 140 10393 40 37 1348.8100000000 1350.6800000000 1.8700000000 111 10364 1.0000000000 1 1 1349.7800000000 85.2432432432 37 83 85.2432432432 False False 71 59 59 102 103 139 122 61 88 82 91 81 89 63 83 77 86 80 135 52 86 106 89 78 67 108 76 75 52 131 58 60 74 79 54 129 109 10394 1373.0800000000 140 10394 24 21 1372.5600000000 1374.2300000000 1.6700000000 118 6030 1.0000000000 2 2 1373.0700000000 100.0000000000 21 67 66.8571428571 False False 51 69 56 62 52 83 63 68 63 70 62 79 64 57 63 60 100 79 63 80 60 10395 1395.7000000000 140 10395 6 5 1395.1900000000 1395.9600000000 0.7700000000 127 466 1.0000000000 2 2 1395.6300000000 100.0000000000 5 100 99.2000000000 False False 127 88 70 84 127 10396 1455.6200000000 140 10396 65 58 1454.9200000000 1456.7200000000 1.8000000000 149 10365 1.0000000000 1 1 1455.6200000000 76.8793103448 58 100 76.8793103448 False False 86 104 73 87 84 66 160 83 123 64 63 66 64 90 72 59 52 67 61 93 65 89 86 68 72 67 72 90 66 61 65 119 90 74 74 79 78 112 57 67 56 76 111 59 70 57 62 62 65 94 63 86 72 66 87 55 83 67 10397 1463.1000000000 140 10397 41 37 1462.4400000000 1464.0900000000 1.6500000000 150 567 2.5714285714 3 7 1463.1000000000 341.8933310944 37 100 189.8108108108 False False 505 207 170 616 643 62 141 274 144 155 95 79 294 69 57 72 142 167 124 127 284 66 120 162 63 148 94 77 117 108 134 274 65 216 181 400 371 10398 1477.5600000000 140 10398 63 58 1476.8300000000 1478.3500000000 1.5200000000 156 737 0.5000000000 5 12 1477.5700000000 253.1074538302 58 100 114.9310344827 False False 181 106 88 189 99 172 61 228 111 74 62 254 94 191 111 75 53 118 96 146 60 76 143 59 159 96 73 78 130 70 187 114 132 80 69 93 64 64 102 56 94 85 101 107 245 161 95 149 108 136 139 169 197 119 130 63 80 74 10399 1500.0000000000 140 10399 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 15 31 1500.0000000000 816.5844369548 94 100 1980.2765957446 False False 1925 1992 1678 1625 1335 3079 2514 2754 3875 2150 1902 2651 1281 3512 1482 2706 3104 1955 2906 2916 2533 1566 1942 2210 2618 1187 1760 2427 1648 1210 2183 1491 1690 1967 1210 1810 1874 1757 2257 1484 2483 2427 1369 1771 1836 2285 1366 1121 2163 1824 1475 826 1649 2179 2232 2003 2382 1626 1534 833 1435 2478 1916 2320 1574 2490 2092 895 1425 2481 3683 1769 1117 2187 1659 1835 1793 2481 1198 1865 2156 2166 2099 3018 2762 1267 2362 1764 1766 1401 1391 2265 1886 1600 10400 1509.8600000000 140 10400 6 6 1509.2400000000 1510.9200000000 1.6800000000 165 10379 1.0000000000 1 1 1509.8600000000 78.3333333333 6 33 78.3333333333 False False 51 72 60 88 54 145 10401 1513.8700000000 140 10401 5 5 1513.5300000000 1514.2000000000 0.6700000000 166 660 0.7551020408 39 49 1513.8300000000 151.4625354214 5 100 408.2000000000 False False 766 688 202 157 228 10402 1516.6500000000 140 10402 23 21 1516.3100000000 1517.2000000000 0.8900000000 167 10380 1.0000000000 1 2 1516.6200000000 112.8446470721 21 100 188.0000000000 False False 114 405 67 88 111 241 235 92 153 178 226 192 347 424 70 285 88 76 141 349 66 10403 1522.4200000000 140 10403 92 88 1522.0100000000 1524.9100000000 2.9000000000 170 715 1.0000000000 2 3 1522.4300000000 127.2286729478 88 100 897.3068181818 False False 753 627 403 633 572 628 303 636 545 9162 937 765 570 675 421 418 499 643 850 1123 805 609 671 587 1178 3198 1422 892 197 313 2674 415 1488 260 962 1103 707 560 684 1675 823 968 489 1244 1303 1011 629 668 277 449 1669 703 849 645 654 410 506 684 546 352 401 321 889 203 389 904 445 549 617 579 445 669 319 548 2907 801 227 4543 951 189 712 837 685 1237 365 1024 369 396 10404 1528.5700000000 140 10404 88 88 1528.2900000000 1529.5600000000 1.2700000000 171 854 0.9411764705 9 34 1528.5800000000 1365.3095173232 88 100 2645.4659090909 False False 2793 2951 1258 2910 1091 3287 909 3686 2947 234 3837 2944 1956 3136 1354 1744 3365 1955 3678 4775 5417 1435 2495 3342 4550 151 5865 3010 406 920 266 1682 4680 975 3904 3750 2081 2709 2927 8189 4288 2265 1527 4064 7432 3860 1970 2196 1157 2910 7234 3290 3538 3580 1973 1437 2874 6074 3174 1326 750 1245 4019 683 1842 5520 1772 2081 2583 2318 1278 2302 838 1690 151 3141 506 412 4107 432 4082 2481 2131 2957 1309 3330 1729 1379 10405 1548.8800000000 140 10405 74 69 1547.9300000000 1549.5400000000 1.6100000000 181 10381 1.0000000000 1 2 1548.8400000000 193.7399540162 69 100 160.1594202898 False False 195 276 208 67 198 180 229 64 253 69 105 174 89 269 205 181 134 160 89 80 145 117 188 148 107 218 150 222 158 198 152 205 137 141 53 215 192 107 95 82 227 158 203 63 173 97 120 166 112 221 85 259 90 238 253 294 201 196 101 188 222 261 127 56 252 72 108 80 173 10406 1563.1100000000 140 10406 68 64 1562.2400000000 1564.2400000000 2.0000000000 187 10382 1.0000000000 1 3 1563.1000000000 192.0171687140 64 100 402.7031250000 False False 64 536 244 78 287 595 74 576 792 453 89 266 162 681 709 179 467 721 822 61 931 119 62 708 111 634 552 58 1177 63 670 814 1018 703 59 451 230 806 862 901 638 92 451 629 123 790 95 283 266 105 347 80 74 69 74 361 84 131 71 555 140 434 591 505 10407 1571.4100000000 140 10407 43 38 1570.4500000000 1572.2100000000 1.7600000000 191 1074 5.0000000000 1 2 1571.4200000000 101.2084391270 38 100 173.9473684210 False False 98 94 75 90 106 1190 60 62 83 58 156 67 93 80 619 62 624 53 61 82 84 58 66 72 111 94 54 74 86 66 56 508 60 1099 65 75 85 84 10408 1583.6400000000 140 10408 30 29 1583.3100000000 1584.6000000000 1.2900000000 197 1034 3.3333333333 4 6 1583.6000000000 170.6724082889 29 100 234.4482758620 False False 230 244 263 132 174 396 78 102 357 333 157 187 400 212 306 508 280 222 286 241 412 227 224 63 66 174 205 234 86 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 10409 1601.9100000000 140 10409 20 18 1600.6800000000 1602.6100000000 1.9300000000 206 932 0.6923076923 13 13 1601.7900000000 100.0000000000 18 100 134.3333333333 False False 132 142 165 63 150 198 56 74 228 59 74 232 152 198 192 69 135 99 10410 1608.3000000000 140 10410 5 5 1607.6300000000 1608.9700000000 1.3400000000 208 929 6.0000000000 1 1 1608.3000000000 175.8000000000 5 100 175.8000000000 False False 269 324 127 89 70 10411 1613.5500000000 140 10411 91 85 1611.6300000000 1614.1300000000 2.5000000000 210 6235 4.0000000000 1 1 1613.5500000000 844.4352941176 85 100 844.4352941176 False False 1016 469 136 657 539 164 213 336 68 350 2465 82 1730 592 1005 69 92 99 1737 483 173 550 1298 260 3204 267 2785 593 204 56 144 115 1954 1250 3209 679 907 420 2450 109 3147 259 3098 2899 3487 520 270 362 384 3450 1534 2000 752 738 74 473 200 1127 66 58 200 356 274 911 615 136 299 248 97 205 179 94 1190 81 169 178 213 474 1581 417 3440 164 1812 523 94 10412 1629.5900000000 140 10412 27 27 1628.5200000000 1630.0900000000 1.5700000000 220 1278 14.8333333333 5 6 1629.2600000000 146.8234385104 27 100 278.3333333333 False False 239 89 276 363 212 467 418 154 437 64 175 108 511 273 130 485 393 342 449 123 397 343 228 191 82 509 57 10413 1645.3000000000 140 10413 11 11 1644.9400000000 1645.6600000000 0.7200000000 228 10378 1.0000000000 1 1 1645.3000000000 208.8181818181 11 100 208.8181818181 False False 546 58 329 207 65 94 173 161 122 492 50 10414 1663.6800000000 140 10414 5 5 1663.4700000000 1663.9000000000 0.4300000000 236 1176 7.0000000000 1 2 1663.7900000000 266.2042094828 5 100 541.2000000000 False False 706 478 311 554 657 10415 1667.0500000000 140 10415 55 53 1666.3000000000 1669.5200000000 3.2200000000 236 1175 2.7142857142 3 7 1667.1200000000 1073.9330036660 53 100 713.2641509433 False False 149 110 53 196 1985 2894 183 134 1210 60 58 183 278 305 2068 2546 81 588 160 1273 51 259 134 1570 1143 93 938 3405 3361 158 139 62 2921 753 2891 132 291 81 77 181 185 68 98 269 104 66 97 663 71 1861 83 990 94 10416 1702.4000000000 140 10416 8 6 1701.6400000000 1702.7200000000 1.0800000000 249 10376 1.0000000000 3 4 1702.4500000000 100.0000000000 6 80 106.8333333333 False False 195 66 111 54 112 103 10417 1706.7800000000 140 10417 67 60 1706.1700000000 1707.5200000000 1.3500000000 250 1605 2.0000000000 1 1 1706.7800000000 133.2000000000 60 100 133.2000000000 False False 113 97 112 121 152 135 73 95 191 55 180 111 81 289 130 120 125 193 183 98 57 168 69 82 130 88 131 107 188 135 107 281 101 80 78 147 187 248 352 123 168 70 55 94 89 166 104 214 108 96 80 95 62 145 87 171 78 284 193 120 10418 1722.7700000000 140 10418 69 64 1722.2100000000 1724.1000000000 1.8900000000 256 1397 0.4000000000 22 75 1722.5800000000 2691.9463204089 64 100 633.2812500000 False False 101 77 54 67 184 120 70 11372 99 201 61 119 123 107 269 85 87 107 91 284 5134 144 82 83 4243 172 120 136 67 102 70 283 109 157 406 112 92 112 81 198 300 388 68 114 63 51 114 85 102 99 140 62 97 3373 134 8618 58 119 63 202 72 340 146 141 10419 1733.2600000000 140 10419 20 18 1732.6800000000 1734.0900000000 1.4100000000 259 1805 0.7317073170 22 41 1733.3600000000 887.0296074418 18 100 558.5555555555 False False 56 2308 78 68 1328 80 1741 58 60 67 70 56 54 70 74 1322 2510 54 10420 1743.0600000000 140 10420 5 5 1742.8400000000 1743.3200000000 0.4800000000 262 1725 10.0000000000 1 1 1743.0600000000 297.4000000000 5 100 297.4000000000 False False 558 237 205 109 378 10421 1747.8800000000 140 10421 82 80 1747.2500000000 1748.2600000000 1.0100000000 265 1752 1.7500000000 3 8 1747.8000000000 135.1405769469 80 100 236.2625000000 False False 242 201 69 122 191 171 386 279 147 133 202 404 107 307 317 152 175 580 210 175 232 286 462 381 108 193 82 76 401 133 198 271 161 234 225 454 244 306 799 178 104 74 157 262 169 379 551 749 219 252 206 134 133 235 166 93 56 319 225 397 236 176 152 240 101 77 91 162 113 84 336 112 215 120 329 140 105 583 367 288 10422 1749.9000000000 140 10422 7 6 1749.2000000000 1750.2800000000 1.0800000000 265 1727 0.3000000000 9 20 1747.9600000000 100.0000000000 6 100 112.6666666666 False False 186 117 88 54 61 170 10423 1767.4900000000 140 10423 17 15 1767.0100000000 1767.8200000000 0.8100000000 272 1707 0.2222222222 11 18 1767.4400000000 194.7981139723 15 100 147.4000000000 False False 119 122 115 120 214 144 121 142 97 301 286 177 86 86 81 10424 1776.8500000000 140 10424 49 45 1774.7500000000 1777.7000000000 2.9500000000 276 1632 13.0000000000 1 1 1776.8500000000 235.8000000000 45 100 235.8000000000 False False 64 78 117 92 1695 57 117 67 79 104 65 70 130 970 116 924 124 75 91 84 83 84 54 84 198 52 97 102 162 168 73 62 75 81 102 56 65 1238 120 2012 82 95 155 96 96 10425 1791.3200000000 140 10425 98 81 1789.9000000000 1793.4600000000 3.5600000000 280 10375 1.0000000000 1 1 1791.3200000000 151.0864197530 81 100 151.0864197530 False False 167 71 119 69 115 394 56 61 107 966 137 109 80 189 80 69 74 117 146 204 132 65 117 536 102 127 91 141 605 86 85 105 206 86 140 212 197 93 103 178 195 66 108 76 68 96 128 87 186 71 90 160 128 116 57 144 146 64 67 126 179 136 96 113 123 98 142 434 61 80 700 216 126 98 83 65 110 83 117 112 150 10426 1800.0000000000 140 10426 94 94 1799.8000000000 1800.2200000000 0.4200000000 283 5781 1.0000000000 15 28 1800.0000000000 467.4682768422 94 100 2081.2234042553 False False 1899 2037 1462 1520 1324 2656 2854 2606 3163 3340 2021 2715 1790 3071 1568 2670 2780 1934 3506 2710 2335 1373 2202 2211 2500 1629 2821 2721 1512 1331 2107 2249 1467 1898 1180 1718 1751 1594 2045 1450 2930 2463 1562 1761 2116 2817 1777 1552 2006 1811 1654 1090 1651 2444 2616 2859 2207 1811 1673 1199 1337 2233 1924 2295 1409 2332 1996 1113 1712 2463 3371 1861 1513 1952 1602 1723 1792 2334 1324 1810 3051 2050 2497 4818 2490 1612 2003 2076 1583 1642 1344 3100 1908 1646 10427 1804.7200000000 140 10427 88 85 1803.5500000000 1806.3000000000 2.7500000000 284 2055 1.6666666666 6 9 1804.7700000000 358.1548311341 85 100 949.0000000000 False False 1700 1878 629 2596 261 1375 81 575 977 141 268 1499 130 845 197 973 2280 1969 198 2255 2004 842 837 319 661 242 1542 181 635 72 1477 823 802 2286 808 1200 496 1616 720 1887 339 464 813 470 208 846 640 248 1728 610 161 245 2010 486 824 1988 2048 1858 718 318 635 1783 105 273 2526 198 1346 1809 1301 974 668 428 1585 1958 213 100 2098 1813 182 1441 225 446 119 202 938 10428 1813.7700000000 140 10428 89 85 1812.1200000000 1815.9300000000 3.8100000000 287 1874 9.5000000000 5 6 1813.7200000000 110.3313738908 85 100 789.3411764705 False False 607 399 387 1257 1323 720 1378 844 783 425 970 1446 838 685 1218 63 937 1213 802 1006 1163 514 799 713 724 478 828 854 1254 278 221 522 956 1274 1280 351 1231 380 726 505 1118 268 873 789 736 578 993 1363 1322 747 758 728 558 1217 55 1391 1164 1156 71 205 249 503 1569 1244 905 1442 452 408 623 360 456 511 170 623 1386 285 657 1251 1007 1124 644 907 318 769 789 10429 1817.5300000000 140 10429 11 11 1817.0200000000 1817.8200000000 0.8000000000 287 1979 9.0000000000 1 1 1817.5300000000 637.3636363636 11 67 637.3636363636 False False 798 292 134 700 656 711 677 747 810 738 748 10430 1835.6800000000 140 10430 5 5 1835.3500000000 1835.7400000000 0.3900000000 294 1839 32.0000000000 2 2 1835.7100000000 100.0000000000 5 100 390.2000000000 False False 727 334 268 116 506 10431 1840.2900000000 140 10431 63 52 1839.1800000000 1841.1900000000 2.0100000000 296 2614 24.0000000000 1 1 1840.2900000000 167.6538461538 52 100 167.6538461538 False False 70 106 108 106 115 81 1543 126 113 62 57 107 86 131 96 108 71 74 110 511 119 84 92 432 112 57 207 176 75 279 144 69 69 78 181 104 97 55 69 70 94 216 86 132 56 188 70 944 90 117 160 215 10432 1848.2200000000 140 10432 5 5 1847.9900000000 1848.4600000000 0.4700000000 301 2500 0.7187500000 21 32 1848.2400000000 407.9912197935 5 100 697.4000000000 False False 1320 362 397 257 1151 10433 1851.0500000000 140 10433 54 51 1850.2000000000 1851.9700000000 1.7700000000 301 2495 0.4640000000 64 125 1851.0500000000 1970.5551621813 51 100 502.9607843137 False False 406 99 162 143 87 55 476 65 62 56 1485 830 79 208 90 681 193 454 72 2432 2060 312 97 2375 65 1641 1861 150 82 182 402 1650 908 60 94 61 60 71 62 1257 80 53 100 225 529 114 1089 400 65 1317 94 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 10434 1860.6000000000 140 10434 46 43 1859.5900000000 1861.1000000000 1.5100000000 304 2385 0.4844720496 85 161 1860.5200000000 1257.9544469104 43 100 491.5813953488 False False 371 117 123 377 346 63 67 1269 609 68 197 76 575 314 320 72 206 1895 1625 260 87 1860 1240 1603 118 67 113 304 1303 818 62 57 974 86 69 254 427 437 865 278 62 1044 60 10435 1865.6600000000 140 10435 5 5 1865.4100000000 1866.1800000000 0.7700000000 305 2323 45.0000000000 1 1 1865.6600000000 315.0000000000 5 100 315.0000000000 False False 388 335 172 283 397 10436 1873.5400000000 140 10436 8 5 1872.3400000000 1873.9000000000 1.5600000000 308 3182 11.0000000000 1 1 1873.5400000000 189.2000000000 5 100 189.2000000000 False False 240 214 139 109 244 10437 1876.9800000000 140 10437 47 43 1876.0900000000 1877.5900000000 1.5000000000 308 3181 12.5000000000 2 2 1876.9500000000 100.0000000000 43 100 361.9302325581 False False 169 80 99 136 454 296 757 464 77 110 336 268 279 187 1342 67 1198 170 81 1362 969 833 91 126 206 774 323 77 70 71 71 853 89 101 364 340 64 419 645 237 749 85 74 10438 1881.9000000000 140 10438 12 12 1881.5600000000 1882.2800000000 0.7200000000 311 3066 34.0000000000 1 1 1881.9000000000 123.1666666666 12 100 123.1666666666 False False 92 76 176 117 67 127 174 173 111 104 90 171 10439 1893.6000000000 140 10439 5 5 1893.2200000000 1893.7800000000 0.5600000000 313 10354 1.0000000000 1 1 1893.6000000000 103.2000000000 5 33 103.2000000000 False False 106 61 59 182 108 10440 1900.0000000000 140 10440 94 94 1899.7800000000 1900.2800000000 0.5000000000 314 5485 0.9500000000 17 40 1900.0000000000 899.7630910210 94 100 2906.4893617021 False False 2848 2894 1783 2322 1889 3821 4274 4152 4268 3877 2804 4067 2459 4328 2307 3469 4122 2836 5097 4403 3302 1917 3380 3195 4011 1869 3256 3892 2078 1737 2987 2381 2117 3219 1483 2522 2764 2322 3000 1872 4027 3685 2460 2299 3329 3721 2431 1799 2686 2744 2249 1220 2287 3493 4009 4169 3150 2554 2219 1317 2160 3324 2846 3160 1949 2874 2753 1294 2394 3689 5344 2736 1834 2661 2115 2430 2422 3183 1558 2431 3494 3082 3400 5018 3599 2180 3164 3226 2230 2173 1719 4513 2810 2273 10441 1909.3600000000 140 10441 18 16 1908.6300000000 1909.8200000000 1.1900000000 315 3384 0.4444444444 14 36 1909.2200000000 914.4410924103 16 100 430.0625000000 False False 1550 56 64 2194 83 813 62 103 76 83 94 75 53 526 976 73 10442 1918.0500000000 140 10442 7 7 1917.0600000000 1918.5600000000 1.5000000000 316 2688 2.0000000000 1 1 1918.0500000000 252.4285714285 7 100 252.4285714285 False False 400 105 459 245 69 101 388 10443 1920.8800000000 140 10443 10 9 1920.3900000000 1921.2400000000 0.8500000000 316 2676 1.0000000000 10 10 1920.8400000000 115.0321132112 9 50 92.6666666666 False False 72 55 56 62 57 206 204 63 59 10444 1932.7300000000 140 10444 63 61 1932.2200000000 1933.4600000000 1.2400000000 323 2969 0.2000000000 7 20 1932.6400000000 330.0451273752 61 100 136.5245901639 False False 175 89 96 85 341 124 150 134 121 143 142 109 118 59 105 154 123 97 131 142 168 83 77 125 121 237 179 104 181 120 251 140 136 215 151 65 169 162 234 132 224 70 66 89 120 108 176 88 121 188 172 107 115 77 66 75 208 169 107 195 99 10445 1937.3900000000 140 10445 17 17 1936.7600000000 1937.8200000000 1.0600000000 326 2816 0.2380952380 15 21 1937.3600000000 199.3305147539 17 83 139.0000000000 False False 186 181 233 105 129 197 62 68 280 123 156 69 104 171 73 88 138 10446 1940.2700000000 140 10446 56 54 1938.8500000000 1940.8400000000 1.9900000000 326 2825 2.0000000000 1 1 1940.2700000000 196.5370370370 54 100 196.5370370370 False False 156 101 147 199 69 85 121 107 131 57 129 215 367 93 56 171 230 368 83 447 85 52 516 74 389 205 712 328 426 225 139 321 126 119 465 254 319 189 103 344 79 182 58 115 118 82 124 113 51 236 59 122 366 185 10447 1945.7800000000 140 10447 36 28 1943.8100000000 1947.4200000000 3.6100000000 327 3004 0.2692307692 18 26 1946.5800000000 223.4564023258 28 100 138.5357142857 False False 83 94 125 129 427 111 118 74 68 67 355 71 252 110 70 63 107 64 73 95 71 81 135 66 252 555 62 101 10448 1966.7600000000 140 10448 10 7 1966.5200000000 1967.3300000000 0.8100000000 334 10353 1.0000000000 1 1 1966.7600000000 69.0000000000 7 50 69.0000000000 False False 54 85 55 65 81 79 64 10449 1997.8200000000 140 10449 16 14 1996.8500000000 1998.8300000000 1.9800000000 341 3839 0.1666666666 28 60 1997.3800000000 100.0000000000 14 83 81.8571428571 False False 64 111 124 99 63 51 74 77 61 71 56 72 125 98 10450 2033.7900000000 140 10450 5 5 2033.5100000000 2034.5300000000 1.0200000000 354 8584 1.0000000000 1 2 2033.9400000000 137.6849042002 5 100 1221.6000000000 False False 433 1610 746 137 3182 10451 2078.6500000000 140 10451 88 86 2077.6500000000 2080.3200000000 2.6700000000 374 3448 3.5000000000 2 2 2078.6400000000 100.0000000000 86 100 1652.4534883720 False False 304 350 5521 486 7978 11406 345 589 12023 973 434 652 390 278 9047 103 391 582 680 351 375 186 533 446 781 913 605 321 109 3749 980 325 816 389 594 224 399 318 1051 377 656 139 742 622 373 169 441 12216 352 570 456 646 355 364 72 383 349 545 105 5695 234 359 130 11670 455 10615 8738 305 243 263 156 340 341 329 456 1173 508 125 277 503 214 385 116 678 11822 52 10452 2091.7400000000 140 10452 6 6 2090.9200000000 2092.1600000000 1.2400000000 378 3584 2.0000000000 1 2 2091.6900000000 106.0926026369 6 80 138.0000000000 False False 257 93 114 246 55 63 10453 2098.3800000000 140 10453 5 5 2097.8700000000 2098.7200000000 0.8500000000 380 3646 17.0000000000 1 1 2098.3800000000 122.8000000000 5 100 122.8000000000 False False 151 105 68 91 199 10454 2136.3500000000 140 10454 60 59 2135.8500000000 2136.8700000000 1.0200000000 394 4418 0.7804878048 32 41 2136.3300000000 710.7381663354 59 100 236.8305084745 False False 113 282 350 80 185 116 192 421 174 79 318 396 316 161 305 166 176 497 282 217 91 454 344 400 63 129 265 666 307 364 456 290 169 74 162 305 299 249 335 276 114 262 302 391 284 168 60 246 77 60 109 132 75 254 233 84 151 337 110 10455 2142.3200000000 140 10455 72 72 2141.6000000000 2144.4600000000 2.8600000000 395 4300 0.9328859060 31 149 2142.3100000000 7488.8557575621 72 100 6728.0416666666 False False 1425 10091 1763 15321 1295 3354 7623 5361 2725 18102 2575 1376 2639 12950 17162 5074 2253 13214 721 4140 4948 21075 4692 9137 1447 2367 19381 15445 15783 1015 2447 9716 23023 12368 16323 491 17939 5130 2823 822 7167 2193 12321 4524 4471 5521 13158 5107 12085 13011 16068 1571 1116 12227 3332 2329 2307 3623 10544 1570 376 808 3405 1911 670 10706 3367 987 2342 419 5396 4251 10456 2171.3100000000 140 10456 5 5 2171.0700000000 2172.0100000000 0.9400000000 401 4248 1.0000000000 1 3 2171.3100000000 131.4614490735 5 100 1241.6000000000 False False 185 847 1975 87 3114 10457 2192.4900000000 140 10457 5 5 2191.8500000000 2192.7200000000 0.8700000000 409 10352 1.0000000000 2 2 2192.3500000000 100.0000000000 5 100 484.8000000000 False False 121 487 674 86 1056 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 10458 2200.0000000000 140 10458 94 94 2199.7600000000 2200.4300000000 0.6700000000 411 5530 1.0000000000 20 47 2200.0000000000 869.4524218538 94 100 2270.1276595744 False False 2185 2543 1275 1850 1202 3484 2922 3203 3804 2739 1889 4147 1568 3442 1946 2700 3628 2429 3781 3388 2912 1657 2797 2598 2813 1646 2154 2948 1691 1058 3029 1601 1542 2322 944 2199 1928 1694 2206 1679 3758 3286 1725 1969 2421 3256 1619 1231 2187 2348 1586 763 1970 2716 2826 3545 2783 1984 1621 800 1768 2690 2307 2248 1622 2765 2403 817 1557 3175 3832 2260 1254 2210 1843 1808 2086 2518 929 2001 2082 2228 2423 3732 2938 1538 2566 2196 1611 1553 1206 3853 2077 1359 10459 2224.7300000000 140 10459 18 16 2224.2800000000 2225.4600000000 1.1800000000 420 4487 0.6666666666 1 3 2224.9200000000 140.2951459784 16 100 74.8125000000 False False 69 55 85 59 80 60 50 105 75 64 84 76 79 80 55 121 10460 2244.8700000000 140 10460 40 36 2241.4700000000 2246.9200000000 5.4500000000 427 3951 1.5000000000 1 2 2244.9800000000 144.6323139718 36 100 183.4444444444 False False 91 74 73 1701 96 56 71 109 64 98 58 69 61 64 465 62 71 57 77 54 166 57 78 59 59 91 92 128 58 73 61 50 1978 63 62 58 10461 2265.7100000000 140 10461 14 12 2265.0300000000 2266.8600000000 1.8300000000 432 10351 1.0000000000 1 2 2265.9100000000 129.5726477475 12 83 80.0833333333 False False 67 96 99 78 92 71 65 89 57 126 63 58 10462 2286.1900000000 140 10462 62 60 2284.4200000000 2288.7500000000 4.3300000000 438 4067 0.9178082191 102 146 2286.2100000000 344.7986864629 60 100 1643.4833333333 False False 1665 1005 1488 1498 2316 2025 2597 1241 1182 1841 3132 2303 1283 691 1812 1452 2919 3079 830 328 2559 1570 2024 1038 1184 1053 3229 1409 2250 424 2548 2700 2411 719 1024 1311 2961 3247 3248 1478 475 1204 1276 1721 246 1340 2421 1225 731 345 732 631 2163 753 1014 2979 1033 1944 330 2972 10463 2291.4300000000 140 10463 51 51 2290.6500000000 2293.3500000000 2.7000000000 438 4062 0.8023255813 81 86 2291.2600000000 811.8695930493 51 100 281.7843137254 False False 217 82 146 148 293 202 487 114 105 159 1029 388 101 59 153 130 374 491 284 137 246 155 97 96 629 157 255 260 545 317 63 98 99 468 895 1084 121 64 132 120 173 112 394 114 83 304 85 605 158 227 1116 10464 2301.7200000000 140 10464 39 39 2300.8500000000 2302.7000000000 1.8500000000 440 4647 0.3392857142 42 112 2301.7300000000 1288.3005662208 39 100 271.2307692307 False False 277 80 67 96 126 515 104 1036 498 68 145 173 154 55 108 218 83 235 56 98 108 227 122 76 65 177 853 1209 66 59 65 68 470 62 451 764 209 111 1224 10465 2458.2400000000 140 10465 6 5 2457.1000000000 2458.8000000000 1.7000000000 492 5578 6.0000000000 1 1 2458.2400000000 185.6000000000 5 100 185.6000000000 False False 265 179 120 104 260 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 10466 2621.1900000000 140 10466 88 88 2619.1600000000 2622.8500000000 3.6900000000 531 5012 0.6558441558 96 154 2621.2200000000 843.8565795782 88 100 2291.0340909090 False False 2101 1906 1085 3098 2134 3223 3341 3363 2678 382 3402 2601 2779 2332 3061 1340 1430 3483 3516 2888 2275 1198 3469 3191 3614 237 3730 1246 2229 1581 184 1033 4021 583 2103 3930 1338 3099 1200 3323 2099 3910 684 3675 3040 3362 1372 3053 2533 3161 3222 3901 3980 1924 2587 744 3416 1822 2828 969 917 1021 1558 3086 3515 3168 3096 2298 1262 1752 1354 1021 339 1674 249 2467 3943 546 2555 2329 1839 3236 1214 3034 605 3580 3192 752 10467 2624.5600000000 140 10467 8 8 2623.9800000000 2624.8700000000 0.8900000000 532 8453 3.0000000000 1 1 2624.5600000000 2561.1250000000 8 83 2561.1250000000 False False 2547 1575 3354 2935 2548 2592 2830 2108 10468 2716.6400000000 140 10468 6 5 2716.0200000000 2716.9300000000 0.9100000000 561 4907 18.0000000000 3 6 2716.5400000000 161.5653186576 5 100 166.4000000000 False False 147 104 156 78 347 10469 2722.1800000000 140 10469 5 5 2722.0400000000 2722.5500000000 0.5100000000 562 4828 0.5172413793 78 87 2722.0400000000 145.9806131180 5 100 163.0000000000 False False 174 132 88 125 296 10470 2800.0000000000 140 10470 94 94 2799.5700000000 2800.5100000000 0.9400000000 578 5699 0.9534883720 22 43 2800.0000000000 367.2655507731 94 100 895.7872340425 False False 1052 784 474 648 300 1535 1480 1311 1340 1274 455 1691 633 1385 756 1238 1222 839 1442 1489 1237 712 1146 1076 869 853 729 1177 431 394 1359 635 552 687 361 955 581 500 799 589 1646 1452 747 802 936 1504 672 590 792 760 642 404 777 1322 1024 1629 982 625 794 464 754 1060 729 1066 408 1028 818 397 857 1153 1356 906 573 854 616 704 846 837 361 636 750 960 1002 1549 1463 760 954 715 526 519 452 1537 879 625 10471 2833.0200000000 140 10471 5 5 2832.8100000000 2833.7000000000 0.8900000000 585 5158 0.8395061728 146 162 2833.0900000000 187.4536559190 5 100 282.8000000000 False False 298 191 189 144 592 10472 3200.0000000000 140 10472 98 94 3198.8600000000 3200.7700000000 1.9100000000 663 5641 0.7878787878 23 33 3200.0000000000 197.3413233082 94 100 439.0638297872 False False 713 249 170 222 67 1143 645 431 449 940 78 1062 346 447 533 556 422 375 447 824 700 498 842 674 282 689 188 707 106 90 943 342 338 176 218 563 171 140 282 352 1081 948 230 414 349 1026 408 240 311 231 301 289 506 743 570 1073 370 273 482 364 469 725 167 387 93 384 347 236 401 280 622 493 206 350 305 342 371 221 113 186 147 528 298 782 949 469 345 262 148 94 207 1001 531 184 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 10473 3600.0000000000 140 10473 92 84 3598.7100000000 3600.8400000000 2.1300000000 769 5661 0.8461538461 22 26 3600.0000000000 409.5421208849 84 100 342.2738095238 False False 617 107 148 123 1353 338 209 218 1248 602 303 138 533 297 198 147 162 484 506 382 661 622 141 789 528 57 639 211 279 141 437 65 126 260 1099 686 163 180 154 1327 358 131 140 127 229 290 491 362 1217 192 132 266 267 311 810 98 206 176 165 163 267 114 273 249 123 196 146 186 132 139 60 90 62 495 132 581 791 315 141 133 116 646 457 98 10474 1060.5300000000 141 10474 5 5 1060.4900000000 1060.8100000000 0.3200000000 21 27 0.6956521739 29 46 1060.6400000000 873.3959835065 5 100 3049.0000000000 False False 2902 2864 3064 2351 4064 10475 1161.6800000000 141 10475 35 28 1161.1800000000 1162.5400000000 1.3600000000 42 10362 1.0000000000 1 1 1161.6800000000 70.4642857142 28 67 70.4642857142 False False 60 51 62 93 74 89 78 75 79 76 87 68 59 78 62 80 76 53 68 67 72 88 56 68 61 57 77 59 10476 1178.0800000000 141 10476 29 28 1177.1900000000 1179.4900000000 2.3000000000 49 115 8.0000000000 1 2 1177.9300000000 408.6924547944 28 100 459.3214285714 False False 764 66 388 737 108 670 257 71 127 496 556 573 531 71 852 870 729 722 571 786 551 296 196 511 822 87 316 137 10477 1192.5100000000 141 10477 33 30 1191.7400000000 1193.1600000000 1.4200000000 52 10360 1.0000000000 1 1 1192.5100000000 84.0666666666 30 67 84.0666666666 False False 58 104 55 69 59 84 97 112 65 111 58 132 83 121 88 103 75 73 123 86 92 80 95 63 75 61 86 64 65 85 10478 1200.0000000000 141 10478 95 94 1199.5900000000 1200.4400000000 0.8500000000 53 6038 2.0000000000 2 3 1200.0000000000 186.9884138943 94 100 1564.7659574468 False False 1179 1637 1363 1363 1242 1889 2128 1980 2436 1436 1609 1852 1167 2577 1001 2205 2577 1542 2104 1762 1757 1135 1484 1932 2298 1514 1111 1804 1268 1074 1600 1307 1491 1412 1191 1126 1547 1270 1894 1188 1645 1857 1233 1316 1330 1815 1374 1313 1507 1270 1335 1241 1426 1612 1772 1943 1843 1182 1151 1227 1154 1961 1796 1899 1223 1791 1605 1241 1302 2022 2721 1153 1468 1290 1110 1423 1490 1885 1232 1404 1459 1418 2125 2474 1824 1033 1871 1579 1115 1422 1270 1753 1391 1340 10479 1251.2900000000 141 10479 28 26 1250.7600000000 1253.8300000000 3.0700000000 71 10361 1.0000000000 1 2 1251.1000000000 240.6638313300 26 100 151.6923076923 False False 60 70 94 74 316 57 57 231 134 202 402 92 171 126 117 71 167 111 301 59 140 207 53 143 426 63 10480 1259.3200000000 141 10480 53 48 1258.0600000000 1259.9400000000 1.8800000000 72 5976 0.2941176470 15 17 1259.3400000000 210.5791854981 48 100 83.3125000000 False False 76 70 63 92 80 222 72 72 89 63 55 96 60 78 75 57 126 68 73 206 61 70 67 84 77 58 71 75 64 99 59 65 86 55 56 92 68 69 61 50 114 56 68 137 76 251 65 52 10481 1271.9700000000 141 10481 6 6 1271.4900000000 1272.9200000000 1.4300000000 76 10359 1.0000000000 1 1 1271.9700000000 76.1666666666 6 67 76.1666666666 False False 50 73 111 95 74 54 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 10482 1292.9000000000 141 10482 12 11 1292.2800000000 1293.5700000000 1.2900000000 84 6012 0.5000000000 8 18 1292.7900000000 442.7072306299 11 50 270.2727272727 False False 328 287 178 295 569 71 107 95 822 93 128 10483 1296.2600000000 141 10483 39 38 1295.9500000000 1296.9400000000 0.9900000000 85 325 2.5000000000 2 2 1296.2800000000 100.0000000000 38 100 787.6315789473 False False 1824 152 60 269 953 1609 384 67 1687 697 291 328 1614 1275 1478 1254 260 2156 1011 1425 1236 947 152 1073 1464 589 604 176 1393 1325 105 53 96 73 579 791 286 194 10484 1316.9500000000 141 10484 10 10 1316.5200000000 1317.5400000000 1.0200000000 93 10357 1.0000000000 1 1 1316.9500000000 62.1000000000 10 33 62.1000000000 False False 59 59 75 55 73 79 53 63 51 54 10485 1332.8300000000 141 10485 5 5 1332.2100000000 1332.9500000000 0.7400000000 102 400 0.7500000000 2 4 1332.8400000000 114.9374919416 5 80 86.6000000000 False False 62 131 74 77 89 10486 1335.5900000000 141 10486 5 5 1335.4900000000 1335.6200000000 0.1300000000 103 411 22.5000000000 1 2 1335.5600000000 250.4047391804 5 100 663.2000000000 False False 1012 585 588 398 733 10487 1341.3900000000 141 10487 43 36 1340.7600000000 1343.4800000000 2.7200000000 106 10358 1.0000000000 1 1 1341.3900000000 124.2500000000 36 100 124.2500000000 False False 141 72 93 256 161 100 126 74 95 61 147 275 100 119 164 105 57 58 185 151 117 105 154 78 100 90 121 131 85 133 89 170 119 259 74 108 10488 1346.2600000000 141 10488 22 19 1345.9600000000 1347.0000000000 1.0400000000 110 6842 0.2857142857 5 7 1346.2000000000 101.9999316937 19 100 97.5789473684 False False 154 87 125 152 110 52 90 71 82 62 95 145 68 86 196 69 71 69 70 10489 1370.5100000000 141 10489 82 78 1369.9300000000 1371.6200000000 1.6900000000 118 5313 4.0000000000 1 1 1370.5100000000 2193.7179487179 78 100 2193.7179487179 False False 708 509 336 58 807 114 22665 11580 831 457 95 6506 316 177 742 1163 60 5240 150 2941 937 365 78 206 3952 89 550 1311 1193 405 224 7413 139 3900 1051 5411 3465 4242 1452 499 342 106 4711 2008 24867 412 1054 634 145 157 83 424 147 192 751 165 149 735 127 442 358 840 1024 171 508 110 339 129 210 1322 463 8598 659 10885 328 14434 101 643 10490 1395.6900000000 141 10490 5 5 1395.1900000000 1395.7400000000 0.5500000000 127 469 0.7000000000 5 10 1395.6400000000 360.2124556988 5 100 522.6000000000 False False 676 466 448 349 674 10491 1456.0300000000 141 10491 7 5 1455.3600000000 1456.4100000000 1.0500000000 149 10356 1.0000000000 1 1 1456.0300000000 279.2000000000 5 80 279.2000000000 False False 612 67 411 132 174 10492 1462.8000000000 141 10492 73 73 1462.2200000000 1464.2000000000 1.9800000000 150 553 3.5384615384 3 13 1462.9100000000 2280.4084334414 73 100 721.5342465753 False False 107 295 3611 1248 1193 4137 290 4291 355 797 172 1942 75 818 1003 68 132 604 112 218 379 2036 359 483 1064 137 1165 799 843 76 123 349 1738 356 882 95 1046 440 268 119 228 998 689 478 441 126 819 660 973 89 1818 85 369 1483 150 1378 2882 321 261 118 121 218 63 104 51 168 374 68 85 239 85 69 2436 10493 1467.4100000000 141 10493 14 11 1466.8200000000 1468.0400000000 1.2200000000 152 10355 1.0000000000 1 1 1467.4100000000 87.4545454545 11 67 87.4545454545 False False 69 71 65 154 81 80 79 100 97 89 77 10494 1477.3700000000 141 10494 86 83 1476.6400000000 1478.3500000000 1.7100000000 156 736 0.8803418803 112 117 1477.3100000000 130.6234992887 83 100 348.5060240963 False False 736 411 411 210 109 747 397 645 159 239 113 60 976 87 385 388 99 207 928 396 696 307 293 138 80 282 408 349 81 461 228 214 559 245 634 404 297 156 403 79 478 216 293 130 746 340 74 92 465 266 235 395 233 221 141 384 178 288 287 408 391 72 1000 123 618 356 558 517 596 128 597 79 733 138 838 445 178 641 211 355 134 61 270 10495 1482.8600000000 141 10495 5 5 1482.5700000000 1482.9700000000 0.4000000000 158 795 0.7058823529 31 34 1482.7800000000 122.3903084513 5 100 151.8000000000 False False 176 145 109 141 188 10496 1500.0000000000 141 10496 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 13 31 1500.0000000000 1073.3469776515 94 100 2602.4361702127 False False 2630 2810 2131 1979 1793 4174 3246 3613 4871 2731 2473 3560 1715 4614 2084 3460 3971 2486 3758 3880 3266 2177 2602 2940 3291 1527 2267 3207 2194 1537 2823 1893 2204 2594 1600 2482 2510 2320 2965 1877 3349 3273 1788 2427 2440 2986 1867 1420 2902 2431 1824 1075 2148 2869 2839 2742 3079 2184 2071 1084 1980 3212 2567 3016 2027 3107 2800 1077 1861 3259 4714 2409 1380 2843 2091 2413 2463 3268 1681 2474 2835 2889 2753 3796 3672 1706 3261 2314 2358 1831 1896 3076 2568 1979 10497 1513.7300000000 141 10497 5 5 1513.5800000000 1514.0000000000 0.4200000000 166 660 0.7551020408 25 49 1513.8300000000 329.8518788622 5 100 896.2000000000 False False 1672 1547 454 334 474 10498 1516.3100000000 141 10498 27 23 1515.9900000000 1516.8300000000 0.8400000000 167 6543 0.1818181818 5 11 1516.2700000000 333.4916056201 23 100 138.1304347826 False False 119 207 89 144 58 182 331 117 76 233 89 121 153 127 65 308 136 174 76 93 90 123 66 10499 1522.3300000000 141 10499 101 84 1521.7700000000 1524.9100000000 3.1400000000 170 695 0.3076923076 5 13 1524.3800000000 3228.6490595281 84 100 242.7380952380 False False 230 162 124 169 178 217 192 155 1537 248 198 175 202 103 132 135 140 230 277 232 169 195 193 352 842 415 277 103 385 159 442 295 329 203 142 205 467 238 293 149 359 374 273 198 254 119 154 500 185 197 178 178 129 132 195 156 114 91 83 266 78 99 276 144 161 190 160 136 213 103 177 437 253 79 956 260 233 240 195 361 105 274 113 123 10500 1528.6100000000 141 10500 86 83 1528.2000000000 1529.6800000000 1.4800000000 171 854 0.9411764705 29 34 1528.5800000000 224.0929229200 83 100 451.7590361445 False False 482 470 206 491 197 538 167 582 497 614 485 296 507 222 301 577 335 584 780 904 239 393 541 709 869 479 118 145 255 716 183 615 621 332 443 468 1306 705 376 267 647 1142 604 316 372 212 484 1085 533 581 544 336 269 465 961 509 224 138 175 647 116 305 898 313 327 386 383 219 381 163 293 530 60 660 82 631 356 361 479 224 552 273 245 10501 1542.0600000000 141 10501 5 5 1541.6500000000 1542.1800000000 0.5300000000 177 6753 2.0000000000 1 2 1542.0600000000 100.0000000000 5 100 170.4000000000 False False 265 125 118 105 239 10502 1554.2200000000 141 10502 74 61 1553.2900000000 1555.2800000000 1.9900000000 184 10455 1.0000000000 1 1 1554.2200000000 102.6721311475 61 100 102.6721311475 False False 79 105 70 71 188 101 96 110 91 82 168 134 64 90 65 104 68 76 122 170 69 75 151 100 84 71 157 74 92 62 225 74 104 76 71 75 191 88 131 104 90 136 96 76 83 69 70 123 74 78 116 106 124 58 166 74 136 82 155 158 65 10503 1562.6000000000 141 10503 22 20 1561.7100000000 1564.1000000000 2.3900000000 187 10456 1.0000000000 1 1 1562.6000000000 74.8500000000 20 83 74.8500000000 False False 84 69 53 56 68 81 66 64 73 109 64 65 59 89 117 52 109 64 65 90 10504 1568.0600000000 141 10504 38 38 1567.7900000000 1568.4500000000 0.6600000000 189 837 0.4375000000 12 16 1568.0400000000 212.6322516373 38 100 206.3947368421 False False 269 266 194 71 247 427 130 362 162 218 138 342 240 111 280 135 132 319 96 110 293 265 139 522 50 94 136 220 61 358 183 154 98 235 142 79 134 431 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 10505 1571.5100000000 141 10505 84 84 1570.5500000000 1571.9300000000 1.3800000000 191 1052 0.9019607843 28 51 1571.5100000000 339.4024290554 84 100 1067.4642857142 False False 552 736 1656 841 1752 2135 208 1890 3319 417 1174 902 1804 485 1517 343 867 3763 1343 742 483 1855 1795 1286 235 1748 555 52 1048 231 473 1368 106 496 1486 570 706 491 1766 634 1202 289 1080 1783 1263 324 1347 1994 708 1765 3165 2404 659 719 681 751 1006 133 932 248 540 220 1874 1799 1188 1927 565 501 511 306 827 193 1360 159 351 887 89 622 2548 831 802 249 2922 2113 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine ecca1997-041d-4602-8548-f75e88263779 similar to Asparagine Derivate A157012 101 True False False 1 10506 1579.3700000000 141 10506 20 18 1578.9400000000 1579.7000000000 0.7600000000 194 7867 0.7500000000 4 4 1579.4600000000 100.0000000000 18 100 181.6666666666 False False 87 368 201 150 307 89 132 157 128 127 123 114 302 127 312 177 85 284 10507 1583.6000000000 141 10507 24 24 1583.2700000000 1583.9400000000 0.6700000000 197 1036 1.5000000000 3 4 1583.6200000000 169.0539372891 24 100 143.6666666666 False False 160 138 168 105 213 177 149 86 104 204 122 162 280 133 104 141 117 209 148 166 74 115 120 53 10508 1594.1900000000 141 10508 23 17 1593.0500000000 1595.5900000000 2.5400000000 204 8842 1.0000000000 2 2 1594.1300000000 100.0000000000 17 100 74.8823529411 False False 73 67 57 104 84 61 53 54 69 71 87 87 84 126 53 85 58 10509 1601.6900000000 141 10509 91 79 1599.9200000000 1603.7600000000 3.8400000000 206 962 7.0000000000 1 1 1601.6900000000 790.7848101265 79 100 790.7848101265 False False 374 234 76 197 80 270 184 607 70 166 2688 350 2526 821 143 88 132 3253 347 210 310 397 1147 2815 155 3658 75 239 190 949 272 1255 159 662 256 4203 269 740 221 1452 3885 2490 377 239 118 293 3766 2082 3696 284 388 177 213 353 201 83 238 295 100 1202 76 228 230 121 317 165 1213 419 90 653 181 262 1167 206 1756 171 2147 206 144 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 10510 1608.2700000000 141 10510 6 5 1607.9200000000 1608.6600000000 0.7400000000 208 915 0.7000000000 20 20 1608.3000000000 100.0000000000 5 100 219.8000000000 False False 300 444 180 89 86 10511 1613.3200000000 141 10511 69 56 1611.8300000000 1614.1000000000 2.2700000000 210 978 1.0000000000 1 5 1613.3300000000 206.9402205025 56 100 290.0535714285 False False 428 81 89 67 99 428 575 119 168 89 777 599 117 216 513 432 109 77 326 67 177 491 295 154 72 444 498 66 552 482 547 136 68 614 650 679 122 110 74 69 190 73 91 694 117 59 106 596 60 94 623 343 566 789 79 87 10512 1619.5000000000 141 10512 19 17 1618.9600000000 1619.8400000000 0.8800000000 215 10457 1.0000000000 1 1 1619.5000000000 153.5294117647 17 100 153.5294117647 False False 143 218 104 158 223 102 138 90 100 255 258 215 90 221 64 122 109 10513 1629.2800000000 141 10513 56 56 1628.5800000000 1630.8200000000 2.2400000000 220 1259 0.8400000000 72 125 1629.1000000000 1706.5105143149 56 100 1490.0178571428 False False 2413 70 521 493 68 270 3423 3756 1947 478 4827 3916 1448 98 399 68 300 4655 228 57 253 118 411 1867 168 907 58 5130 2755 1164 211 5193 3617 3447 90 398 428 400 5392 341 106 1229 280 357 62 4008 253 386 157 229 3394 2213 2016 941 5350 677 10514 1634.7900000000 141 10514 5 5 1634.1100000000 1636.0000000000 1.8900000000 222 10459 1.0000000000 2 2 1635.0500000000 100.0000000000 5 80 128.6000000000 False False 201 92 106 57 187 10515 1639.2000000000 141 10515 5 5 1638.9900000000 1639.5000000000 0.5100000000 224 10458 1.0000000000 1 1 1639.2000000000 367.0000000000 5 100 367.0000000000 False False 556 394 288 155 442 10516 1645.5000000000 141 10516 39 32 1644.8000000000 1645.9900000000 1.1900000000 228 1349 0.1754385964 25 57 1645.4500000000 329.8511152691 32 100 143.5625000000 False False 80 238 113 84 107 287 158 130 54 60 175 83 73 81 144 105 105 243 75 79 371 112 129 97 90 393 428 79 125 74 162 60 10517 1664.0000000000 141 10517 5 5 1663.5900000000 1664.0700000000 0.4800000000 236 1246 19.0000000000 1 1 1664.0000000000 452.0000000000 5 100 452.0000000000 False False 547 353 281 473 606 10518 1666.8900000000 141 10518 82 80 1666.1700000000 1669.5200000000 3.3500000000 236 1137 0.5625000000 3 48 1666.8900000000 50020.2658568929 80 100 18777.1375000000 False False 6520 4431 956 1550 1363 1308 2351 6305 102 79989 147 109130 7636 5498 110 276 48350 2132 1935 8499 10877 13371 80060 113949 2396 973 2479 22475 136 6568 51937 2857 10959 5917 57267 923 46452 3560 41179 122167 122386 6246 4749 2331 1080 102237 35224 102521 5517 10252 1304 1117 2215 3222 86 86 363 2393 7286 888 7783 2848 393 4448 2793 1226 1929 181 1845 10841 4466 3844 4579 29900 3315 74423 3942 42598 3509 715 10519 1701.2300000000 141 10519 31 28 1700.2800000000 1702.0800000000 1.8000000000 248 1562 5.0000000000 1 1 1701.2300000000 138.1785714285 28 100 138.1785714285 False False 192 207 156 201 61 190 170 199 129 90 140 52 160 97 134 178 189 189 105 175 69 55 126 192 68 119 141 85 10520 1709.8500000000 141 10520 85 78 1709.1600000000 1710.4400000000 1.2800000000 251 10460 1.0000000000 1 1 1709.8500000000 130.1666666666 78 100 130.1666666666 False False 74 113 117 101 80 137 392 151 191 145 195 127 107 75 74 131 165 172 117 132 144 146 149 197 129 273 93 130 249 88 99 103 96 180 63 108 87 234 129 61 109 78 130 170 138 109 76 82 140 108 103 145 126 72 59 68 214 99 224 56 130 101 82 90 60 127 122 162 155 144 210 122 126 99 90 199 88 186 10521 1713.5100000000 141 10521 6 5 1713.2900000000 1713.6700000000 0.3800000000 252 1518 8.0000000000 1 1 1713.5100000000 125.2000000000 5 100 125.2000000000 False False 152 107 67 129 171 10522 1722.5800000000 141 10522 14 13 1722.3000000000 1723.2600000000 0.9600000000 256 1397 0.4000000000 16 75 1722.5800000000 833.7712998846 13 100 723.5384615384 False False 3010 81 79 1449 1119 63 105 57 68 77 874 2353 71 10523 1726.6600000000 141 10523 16 15 1726.1000000000 1727.0100000000 0.9100000000 257 10461 1.0000000000 1 1 1726.6600000000 63.8666666666 15 67 63.8666666666 False False 72 58 74 67 57 69 52 68 61 68 64 67 59 62 60 10524 1733.3400000000 141 10524 5 5 1733.1900000000 1733.4900000000 0.3000000000 259 1805 0.7317073170 26 41 1733.3600000000 205.4168067484 5 100 489.4000000000 False False 628 362 445 363 649 10525 1739.7200000000 141 10525 16 13 1738.8400000000 1740.8600000000 2.0200000000 260 10462 1.0000000000 1 1 1739.7200000000 60.5384615384 13 50 60.5384615384 False False 51 62 59 60 59 52 70 63 56 62 60 83 50 10526 1743.0400000000 141 10526 5 5 1742.8600000000 1743.3100000000 0.4500000000 262 1717 0.8333333333 8 24 1743.0400000000 352.3226630210 5 100 687.0000000000 False False 1319 621 436 280 779 10527 1748.0200000000 141 10527 60 48 1747.4000000000 1749.6900000000 2.2900000000 265 1749 1.3333333333 1 3 1748.0200000000 106.0920333515 48 100 123.3125000000 False False 71 52 69 126 92 446 73 121 89 82 174 66 53 60 84 143 363 125 55 238 107 60 96 89 83 163 74 95 213 68 65 123 159 201 69 56 63 88 97 119 81 240 75 418 85 165 98 87 10528 1754.7600000000 141 10528 72 59 1753.9700000000 1756.0000000000 2.0300000000 269 1700 4.0000000000 1 1 1754.7600000000 87.4237288135 59 100 87.4237288135 False False 112 101 68 127 180 51 102 78 75 58 85 69 62 127 65 66 56 83 89 59 83 60 67 85 114 61 118 77 83 72 86 86 129 61 75 83 73 109 151 106 60 97 67 50 62 78 68 67 102 219 89 124 101 61 65 56 129 51 120 10529 1767.3000000000 141 10529 6 5 1767.0500000000 1767.7600000000 0.7100000000 272 10463 1.0000000000 1 1 1767.3000000000 82.8000000000 5 67 82.8000000000 False False 71 68 130 82 63 10530 1775.7300000000 141 10530 12 7 1774.7500000000 1776.9700000000 2.2200000000 276 1618 2.1666666666 6 6 1776.7200000000 100.0000000000 7 100 238.1428571428 False False 58 442 226 193 56 297 395 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 10531 1785.2100000000 141 10531 11 11 1784.5800000000 1785.4300000000 0.8500000000 278 1664 0.2777777777 5 36 1785.2200000000 406.4707150269 11 67 231.3636363636 False False 95 335 56 596 145 71 499 255 65 196 232 10532 1792.0800000000 141 10532 40 34 1789.8700000000 1793.8200000000 3.9500000000 280 2273 39.0000000000 1 1 1792.0800000000 944.7058823529 34 100 944.7058823529 False False 74 118 95 86 7052 698 123 69 528 243 113 4398 4042 136 61 915 514 165 75 76 188 67 64 75 76 97 55 89 55 4241 6736 55 667 74 10533 1800.0000000000 141 10533 94 94 1799.8000000000 1800.1400000000 0.3400000000 283 5785 4.3333333333 1 3 1800.0000000000 317.7012502420 94 100 3111.5957446808 False False 2604 2864 1958 2021 1973 3882 4509 3937 4455 5321 3611 3940 2781 4330 2339 3748 4028 2767 5834 3982 3266 1935 3386 3410 3796 2763 4234 4535 2078 1905 2965 3278 2027 2717 1469 2400 2608 2109 3165 1952 4774 3601 2367 2448 3147 5360 3228 2651 2915 2705 2525 1983 2284 3876 4270 4916 3237 2685 2275 2086 1799 3117 2598 3115 1918 3154 2847 1920 2730 3898 4742 2905 2637 2608 2242 2259 2604 3222 1757 2465 4619 2840 3714 7277 3617 2546 2718 3310 2181 2773 1829 5209 2858 2247 10534 1804.6800000000 141 10534 88 88 1803.4400000000 1806.5100000000 3.0700000000 284 2051 0.8278688524 22 122 1804.6200000000 3198.5975160811 88 100 10901.9204545455 False False 20099 21629 8249 23632 3906 16227 1678 7405 12923 2124 3548 18025 1908 11127 2812 12787 26380 21108 3030 25402 22660 10639 9869 4292 7844 1468 2990 17997 2552 8319 1521 17548 9974 9964 24819 10171 15196 6176 17944 8267 21702 4221 6077 9499 5628 2629 10101 7460 3394 19190 7011 2459 3231 23521 6052 10417 21516 23037 20351 9740 4391 7991 20406 1515 3702 29107 3223 16060 21277 15413 12020 8586 5876 18341 738 22023 2983 2984 23849 828 21385 2530 17125 2916 6232 1954 2926 11543 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10535 1813.6500000000 141 10535 88 88 1812.1000000000 1814.4600000000 2.3600000000 287 1851 0.5865384615 59 104 1813.6900000000 540.4695614503 88 100 3315.0113636363 False False 2496 1741 1734 5463 6123 2995 5948 3313 3476 1411 3910 5167 4143 2797 5349 299 4206 5687 3785 4209 5258 2157 3908 3380 3769 1556 3609 3946 5330 1248 740 2185 3929 198 5472 5244 1576 3760 1808 3555 2139 4008 1229 4311 3665 3535 2599 4472 5431 6501 3535 3663 3526 2346 5318 202 6252 5054 4899 229 780 1065 2256 6626 6147 4212 5628 2084 1839 2710 1749 1994 94 2212 411 2750 5991 1123 2932 5228 4393 3895 2682 4075 1381 3368 4130 172 10536 1817.2800000000 141 10536 17 17 1815.3100000000 1817.7500000000 2.4400000000 287 1856 0.3823529411 44 68 1817.5300000000 810.3670647781 17 67 3883.6470588235 False False 4559 2276 5128 3858 2097 3798 3434 2581 4405 2632 6430 3702 3298 3519 5748 5315 3242 10537 1835.6400000000 141 10537 5 5 1835.4600000000 1835.8200000000 0.3600000000 294 1828 0.5384615384 6 13 1835.6800000000 539.8591308008 5 100 759.8000000000 False False 1227 791 573 261 947 10538 1840.3300000000 141 10538 89 78 1839.5600000000 1840.8200000000 1.2600000000 296 2672 6.0000000000 1 1 1840.3300000000 198.2435897435 78 100 198.2435897435 False False 71 90 113 208 96 177 198 185 157 1309 55 290 177 102 59 94 191 210 237 179 172 73 173 150 227 650 221 182 117 80 562 66 219 73 215 292 74 98 91 507 84 236 163 140 82 178 94 94 328 213 204 151 83 91 135 359 330 95 119 145 219 80 82 60 79 93 379 100 156 1017 159 65 253 298 53 422 122 62 10539 1851.2500000000 141 10539 69 64 1849.8700000000 1852.1400000000 2.2700000000 301 2520 6.6666666666 2 6 1851.3200000000 1454.9992089693 64 100 455.8281250000 False False 514 111 92 54 210 153 145 326 67 495 99 1464 945 87 209 91 693 576 459 111 290 79 2349 58 2070 374 118 65 2415 91 1637 1859 179 70 79 206 59 398 1640 906 68 94 73 92 58 94 72 1379 152 91 116 112 59 145 270 595 567 200 1132 429 64 73 1309 86 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 10540 1860.5700000000 141 10540 51 49 1859.7000000000 1861.1000000000 1.4000000000 304 2385 0.4844720496 73 161 1860.5200000000 1557.3764706649 49 100 548.3877551020 False False 442 145 141 465 497 80 67 64 1589 759 60 235 102 733 361 497 92 221 2397 2048 330 86 2333 1588 2040 180 87 141 365 1588 1066 60 88 76 77 80 1212 74 74 288 503 518 80 1117 339 66 1309 57 54 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 10541 1865.8400000000 141 10541 5 5 1865.7600000000 1865.8600000000 0.1000000000 305 2318 0.8727272727 30 110 1865.8400000000 1077.3954880319 5 100 1859.4000000000 False False 2190 1898 1118 1541 2550 10542 1872.5500000000 141 10542 5 5 1872.2300000000 1873.0900000000 0.8600000000 307 5457 1.0000000000 2 2 1872.3900000000 100.0000000000 5 100 624.2000000000 False False 709 609 429 529 845 10543 1876.9400000000 141 10543 64 60 1876.0900000000 1877.6000000000 1.5100000000 308 3286 9.5000000000 1 2 1876.9400000000 198.2854058531 60 100 517.6500000000 False False 343 114 81 87 184 150 221 128 855 599 82 1281 871 62 144 208 693 490 495 87 60 353 86 2605 112 2337 324 107 52 2699 1960 1580 251 70 437 1584 570 142 100 149 92 140 97 1556 69 121 75 93 203 715 655 113 872 99 65 1294 440 1393 87 127 10544 1881.8200000000 141 10544 38 37 1881.3200000000 1882.5500000000 1.2300000000 311 3064 0.4814814814 41 81 1881.8200000000 939.1706305688 37 100 329.1081081081 False False 565 163 75 123 460 1064 806 174 162 339 178 56 78 61 428 129 185 67 207 157 100 176 960 1026 71 68 971 60 69 86 644 86 726 452 100 1020 85 10545 1883.8800000000 141 10545 5 5 1883.5400000000 1884.2600000000 0.7200000000 311 3167 6.0000000000 1 1 1883.8800000000 116.6000000000 5 100 116.6000000000 False False 169 84 70 108 152 10546 1893.5200000000 141 10546 16 14 1893.1100000000 1894.1400000000 1.0300000000 313 3294 0.3181818181 38 44 1893.5600000000 182.3130279225 14 67 102.1428571428 False False 150 54 88 63 79 64 85 81 284 65 222 51 84 60 10547 1900.0000000000 141 10547 94 94 1899.8600000000 1900.1200000000 0.2600000000 314 5485 0.9500000000 12 40 1900.0000000000 1800.0976078453 94 100 5815.5425531914 False False 5925 5457 3538 4550 3721 7796 8466 8195 8499 7775 5438 8083 5163 8632 4672 7009 8167 5729 9891 8778 6683 3868 6813 6356 7876 3928 6312 7904 4153 3468 6186 4763 4218 6076 2834 5156 5714 4883 6088 3811 8427 7339 4847 4631 6525 7545 4762 3493 5264 5582 4348 2508 4747 7139 8209 8587 6091 5185 4636 2735 4237 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103 64 89 94 88 66 69 95 77 69 10552 1937.1300000000 141 10552 25 22 1936.4900000000 1938.0000000000 1.5100000000 326 2816 0.2380952380 9 21 1937.3600000000 472.8874669944 22 100 285.2272727272 False False 334 486 536 333 277 489 82 120 90 119 119 809 349 302 168 293 493 122 139 65 271 279 10553 1940.2500000000 141 10553 81 81 1939.3400000000 1940.8700000000 1.5300000000 326 2814 0.6000000000 1 5 1940.2400000000 1080.2627621598 81 100 688.3333333333 False False 272 227 221 578 582 409 705 1209 334 256 555 459 638 303 694 75 109 1056 1438 431 146 318 1215 1083 1807 267 2133 122 322 182 71 178 2294 152 1854 149 632 218 3261 114 1689 133 2029 1329 855 329 1387 727 383 2225 1352 1191 104 958 535 160 1751 101 220 403 938 422 504 237 207 610 184 131 510 279 708 275 468 285 154 1156 303 616 178 1657 1003 10554 1944.3800000000 141 10554 6 5 1944.0500000000 1944.6200000000 0.5700000000 327 3017 1.0000000000 2 3 1944.3800000000 138.2132824582 5 100 145.2000000000 False False 191 97 104 97 237 10555 1946.7400000000 141 10555 23 21 1946.1600000000 1947.2300000000 1.0700000000 327 3002 0.1935483870 12 31 1946.7900000000 378.4600906843 21 100 180.0952380952 False False 283 324 433 86 231 89 174 103 76 367 222 331 66 199 149 78 59 115 73 87 237 10556 1959.7400000000 141 10556 71 66 1958.8400000000 1960.7700000000 1.9300000000 332 5909 0.0909090909 14 33 1959.7400000000 266.5794794146 66 100 115.2424242424 False False 88 88 165 80 214 139 216 196 57 67 129 60 149 73 236 67 120 127 91 117 83 71 69 135 69 98 78 159 64 173 58 90 94 65 113 301 218 129 79 100 131 80 65 226 97 71 100 130 73 101 97 66 98 76 158 128 137 92 85 104 117 105 113 246 77 108 10557 1964.4300000000 141 10557 55 53 1963.7100000000 1965.1200000000 1.4100000000 334 3701 0.1111111111 5 27 1964.4600000000 246.9540138965 53 100 104.5471698113 False False 75 73 213 156 122 76 142 222 85 112 97 193 131 57 86 82 80 96 123 98 74 74 61 148 77 84 165 60 101 86 74 96 109 141 103 89 86 65 159 104 160 106 106 91 101 111 60 96 58 110 55 118 94 10558 1978.5000000000 141 10558 30 27 1977.6700000000 1979.2100000000 1.5400000000 336 3718 0.1333333333 18 30 1978.5000000000 145.9149205641 27 100 79.4814814814 False False 64 53 68 67 80 71 90 103 64 92 84 88 84 78 160 83 82 74 86 73 63 64 90 81 60 68 76 10559 1984.1600000000 141 10559 5 5 1984.0000000000 1984.3700000000 0.3700000000 338 3740 0.9551282051 96 156 1984.1200000000 568.4696446451 5 100 808.8000000000 False False 1084 786 482 512 1180 10560 1987.2000000000 141 10560 13 11 1986.6500000000 1987.7400000000 1.0900000000 338 10431 1.0000000000 1 1 1987.2000000000 76.5454545454 11 67 76.5454545454 False False 105 62 55 56 95 62 57 74 64 55 157 10561 1997.3000000000 141 10561 86 81 1996.6300000000 1998.3600000000 1.7300000000 341 3853 17.7500000000 3 4 1997.3200000000 110.5190525768 81 100 224.5432098765 False False 121 244 453 275 228 94 318 353 170 254 809 259 97 170 193 632 235 160 391 159 291 296 236 99 319 271 113 118 100 248 242 61 206 216 121 131 520 67 213 71 116 394 186 89 282 196 418 414 200 198 99 178 363 440 623 93 65 81 266 269 204 86 274 103 124 164 111 213 123 171 119 199 368 94 247 203 94 80 92 337 258 10562 2045.4700000000 141 10562 11 10 2044.7900000000 2046.2200000000 1.4300000000 359 10432 1.0000000000 1 1 2045.4700000000 67.0000000000 10 40 67.0000000000 False False 63 80 64 65 72 58 70 60 66 72 10563 2078.6400000000 141 10563 88 88 2077.6300000000 2080.3200000000 2.6900000000 374 3448 3.5000000000 1 2 2078.6400000000 538.4063321808 88 100 8581.5113636363 False False 1540 1928 29608 2354 42510 61511 1813 3028 62765 5524 2215 3356 1802 1509 48690 554 2051 3026 3462 1873 2141 1012 2782 2055 4168 5153 3108 1437 636 20025 5314 1909 4045 246 2243 3598 1166 2122 1504 6036 2162 3314 654 4195 3824 2150 1043 2417 65276 2117 3195 2671 3557 2055 1981 391 1994 1873 2746 471 29816 1145 1923 712 60944 2456 55414 46176 1813 1758 1511 869 180 1806 1948 1706 2417 6513 2639 630 1864 2134 1125 1900 579 3487 61475 328 10564 2091.5000000000 141 10564 30 21 2090.2000000000 2092.1400000000 1.9400000000 378 3617 13.0000000000 1 1 2091.5000000000 370.9047619047 21 100 370.9047619047 False False 2079 133 65 55 1198 93 842 70 58 107 66 66 65 84 81 89 60 141 2251 60 126 10565 2136.3300000000 141 10565 52 50 2134.5200000000 2137.0000000000 2.4800000000 394 4418 0.7804878048 37 41 2136.3300000000 373.5620609261 50 100 136.3400000000 False False 75 126 176 95 121 88 224 81 150 211 156 79 154 62 80 236 74 153 113 62 58 226 162 197 64 129 360 172 201 222 146 61 68 155 142 187 144 65 138 146 187 143 76 110 84 135 129 113 82 199 10566 2142.2900000000 141 10566 72 72 2141.4800000000 2144.3400000000 2.8600000000 395 4300 0.9328859060 58 149 2142.3100000000 3836.2973147115 72 100 3411.0277777777 False False 779 4788 894 7828 657 1724 3861 2720 1389 9440 1308 652 1389 6459 8804 2584 1144 6789 392 2163 2567 10096 2373 4517 774 1249 9938 8091 7894 510 1275 4957 11228 6211 8220 260 8924 2670 1477 429 3622 1131 6284 2351 2272 2919 6619 2666 6241 6689 8224 809 564 6059 1694 1191 1235 1841 5349 837 196 429 1767 1029 356 5232 1735 497 1209 207 2817 2099 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 10567 2200.0000000000 141 10567 94 94 2199.7600000000 2200.1900000000 0.4300000000 411 5530 1.0000000000 11 47 2200.0000000000 2271.7145665699 94 100 5935.9574468085 False False 5884 6318 3307 4820 3121 9372 7677 8365 9865 7383 4725 11014 4262 9098 5097 7061 9321 6486 9742 9031 7503 4193 7530 6706 7330 4372 5846 7700 4414 2794 7942 4102 4102 6146 2434 5773 5038 4640 5614 4427 9935 8939 4560 5099 6221 8396 4329 3130 5630 6140 4204 2008 4969 7002 7236 9461 7200 5143 4191 2126 4403 7152 5909 5708 4296 7081 6110 2109 4087 8121 9999 6189 3243 5915 4763 4617 5384 6726 2386 5105 5425 5891 6223 9797 7874 4002 6543 5682 4151 4077 3187 10291 5447 3613 10568 2244.8100000000 141 10568 73 69 2243.4400000000 2245.7700000000 2.3300000000 427 3955 1.5000000000 3 8 2244.8200000000 701.5967705366 69 100 218.2318840579 False False 85 171 137 561 107 244 243 298 131 477 139 198 60 353 521 229 129 403 93 283 193 346 167 264 80 95 269 404 243 83 136 156 440 150 198 67 291 170 139 232 123 470 232 173 231 201 101 487 426 684 116 76 156 178 138 137 213 168 119 70 105 174 117 291 183 88 136 280 200 10569 2266.3000000000 141 10569 6 5 2266.1100000000 2267.2600000000 1.1500000000 432 3929 0.4444444444 1 9 2265.8100000000 112.0121073882 5 60 136.0000000000 False False 69 75 92 73 371 10570 2286.1600000000 141 10570 64 63 2284.6200000000 2288.8100000000 4.1900000000 438 4067 0.9178082191 70 146 2286.2100000000 735.5510706492 63 100 3197.6825396825 False False 3395 2212 3082 3030 60 4793 4128 5160 2618 2317 3739 6766 4666 2607 1437 3636 2908 5864 58 5880 1706 663 5408 3221 4199 2238 2389 2231 5898 2980 4385 894 5203 6129 5007 1517 2176 2702 6429 5950 6335 2986 1113 2555 2562 3552 533 2663 4680 2318 1498 832 1510 1370 4191 73 1528 2053 5904 2121 4283 708 6405 10571 2291.3200000000 141 10571 61 59 2290.1600000000 2293.4900000000 3.3300000000 438 4062 0.8023255813 59 86 2291.2600000000 1836.9497279211 59 100 558.8305084745 False False 517 216 313 321 602 473 1121 261 227 376 2273 836 247 133 387 297 777 1119 151 74 622 305 524 368 267 226 1382 300 506 105 592 1243 655 149 211 257 1070 1963 2455 310 124 261 256 347 249 879 249 188 67 144 138 653 148 205 1399 333 502 71 2527 10572 2301.7100000000 141 10572 29 27 2300.6500000000 2302.5300000000 1.8800000000 440 4647 0.3392857142 71 112 2301.7300000000 750.6014873961 27 100 213.5925925925 False False 176 62 62 68 311 609 306 78 66 106 77 60 124 154 71 64 128 72 93 511 707 265 261 468 114 66 688 10573 2304.2400000000 141 10573 5 5 2303.8200000000 2304.4200000000 0.6000000000 441 10433 1.0000000000 1 1 2304.2400000000 125.8000000000 5 100 125.8000000000 False False 140 117 107 105 160 10574 2341.6800000000 141 10574 5 5 2341.5000000000 2342.2400000000 0.7400000000 457 4623 24.0000000000 1 1 2341.6800000000 156.4000000000 5 100 156.4000000000 False False 199 142 72 136 233 10575 2353.5600000000 141 10575 5 5 2353.3200000000 2354.0500000000 0.7300000000 462 5609 0.2142857142 28 28 2352.9600000000 100.0000000000 5 100 82.4000000000 False False 104 79 61 68 100 10576 2359.5600000000 141 10576 79 73 2358.6700000000 2361.1400000000 2.4700000000 463 4780 5.6000000000 5 5 2359.5600000000 100.0000000000 73 100 125.3972602739 False False 167 61 63 164 123 94 169 121 83 174 217 91 102 145 180 193 210 173 156 258 125 140 104 124 79 110 62 207 68 98 155 54 207 86 98 148 187 73 117 71 154 215 325 115 89 73 128 140 165 103 71 88 106 165 63 103 65 124 65 59 64 126 122 89 149 80 80 169 84 57 272 94 95 10577 2409.0000000000 141 10577 5 5 2408.8600000000 2409.1900000000 0.3300000000 481 10435 1.0000000000 1 1 2409.0000000000 373.6000000000 5 100 373.6000000000 False False 545 444 343 165 371 10578 2550.6600000000 141 10578 16 13 2550.3100000000 2551.3000000000 0.9900000000 517 10436 1.0000000000 1 1 2550.6600000000 86.3076923076 13 100 86.3076923076 False False 90 62 108 153 85 58 100 67 63 74 109 79 74 10579 2572.0000000000 141 10579 28 26 2570.5200000000 2572.6400000000 2.1200000000 524 4970 0.3076923076 3 26 2571.9200000000 193.5738725366 26 83 86.5000000000 False False 64 97 65 181 54 123 130 72 62 64 113 76 79 68 80 73 110 63 64 71 79 108 61 77 121 94 10580 2604.2800000000 141 10580 24 20 2603.0400000000 2605.6000000000 2.5600000000 530 10434 1.0000000000 1 1 2604.2800000000 77.7500000000 20 50 77.7500000000 False False 66 93 69 61 77 96 72 84 96 88 90 83 91 64 86 71 78 64 70 56 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 10581 2621.2200000000 141 10581 88 88 2619.3100000000 2622.7600000000 3.4500000000 531 5012 0.6558441558 40 154 2621.2200000000 3771.3245956806 88 100 10217.9545454545 False False 9357 8202 4916 12709 9484 13791 14984 14584 12213 1648 15131 10666 12754 10379 13392 5895 6624 14917 16554 13214 10248 5268 16044 15160 17220 1171 15338 5692 9806 7380 814 4389 17691 2557 9885 16455 5964 13894 5337 13246 9574 16967 3220 16649 13520 16895 5990 13566 11721 13007 14389 16707 16665 9048 11484 3540 16034 9097 13666 4150 4137 4575 7017 13857 16652 14055 14383 10113 5664 7667 6007 4553 1524 7290 1146 11051 16485 2320 11469 10298 8361 14526 5375 13723 2716 16111 13914 3329 10582 2624.4900000000 141 10582 8 8 2623.9800000000 2624.8700000000 0.8900000000 532 8437 0.3500000000 13 20 2624.4900000000 187.6291217150 8 83 10725.2500000000 False False 9754 6083 13902 10700 11217 10179 12859 11108 10583 2651.8400000000 141 10583 8 7 2651.3700000000 2652.3600000000 0.9900000000 542 7903 0.6000000000 5 5 2651.7800000000 100.0000000000 7 50 77.2857142857 False False 90 53 110 66 86 58 78 10584 2668.3500000000 141 10584 9 8 2667.4600000000 2669.2700000000 1.8100000000 546 4936 0.4166666666 56 60 2668.1800000000 151.4049556881 8 100 124.1250000000 False False 61 122 91 66 107 167 195 184 10585 2701.0100000000 141 10585 21 20 2700.2300000000 2701.9500000000 1.7200000000 556 4891 1.5000000000 2 2 2701.0700000000 100.0000000000 20 100 100.7000000000 False False 76 130 111 84 94 127 74 59 144 101 75 101 114 65 70 76 93 172 157 91 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 10586 2716.7900000000 141 10586 5 5 2716.0200000000 2716.8200000000 0.8000000000 561 4902 0.8550724637 81 138 2716.5000000000 428.3559241114 5 100 423.8000000000 False False 392 274 352 222 879 10587 2721.9800000000 141 10587 20 18 2721.1200000000 2722.5400000000 1.4200000000 562 4828 0.5172413793 18 87 2722.0400000000 646.1211649018 18 100 257.4444444444 False False 800 65 70 498 82 420 94 72 145 56 118 86 65 56 81 55 522 1349 10588 2789.1000000000 141 10588 47 38 2787.1000000000 2791.4000000000 4.3000000000 576 5256 2.0000000000 1 1 2789.1000000000 99.1842105263 38 67 99.1842105263 False False 106 146 91 66 74 177 139 74 71 55 74 60 105 52 124 79 64 73 99 145 152 84 174 98 130 81 106 62 68 78 75 101 68 168 147 83 77 143 10589 2800.0000000000 141 10589 94 94 2799.7100000000 2800.3400000000 0.6300000000 578 5699 0.9534883720 10 43 2800.0000000000 1172.7559297086 94 100 2868.1808510638 False False 3313 2432 1409 2160 870 4973 4601 4020 4255 4331 1455 5752 1991 4309 2555 3717 3768 2781 4448 4799 3958 2319 3887 3414 2851 2983 2388 3860 1333 1149 4465 2012 1709 2162 1249 2943 2012 1604 2560 1839 5310 4572 2405 2644 2931 4923 2307 1844 2440 2320 2019 1216 2644 4093 3480 5205 3087 2072 2525 1488 2404 3438 2296 3210 1260 3172 2555 1282 2523 3517 4522 3127 1694 2816 2008 2199 2698 2586 1129 1999 2251 3045 3193 5007 4779 2521 2975 2348 1772 1660 1467 5223 2836 1936 10590 2809.4200000000 141 10590 19 18 2807.1100000000 2810.4600000000 3.3500000000 579 5279 1.0000000000 2 7 2809.4200000000 143.6939463985 18 100 98.5000000000 False False 80 148 87 61 74 69 72 65 190 105 68 111 92 93 106 71 220 61 10591 2832.9800000000 141 10591 5 5 2832.3800000000 2833.1900000000 0.8100000000 585 5158 0.8395061728 86 162 2833.0900000000 646.9703941936 5 100 995.8000000000 False False 1053 555 695 491 2185 10592 2866.3500000000 141 10592 5 5 2865.9200000000 2866.5300000000 0.6100000000 593 5206 24.5000000000 1 2 2866.3100000000 112.5730019460 5 100 161.8000000000 False False 144 90 131 80 364 10593 3095.8400000000 141 10593 5 5 3095.0300000000 3096.1400000000 1.1100000000 641 5118 0.6363636363 42 55 3095.7300000000 171.4104731038 5 100 187.8000000000 False False 234 91 155 104 355 10594 3200.0000000000 141 10594 95 94 3199.5400000000 3200.7700000000 1.2300000000 663 5641 0.7878787878 10 33 3200.0000000000 642.4903034890 94 100 1428.9893617021 False False 2207 722 634 678 225 3780 1974 1334 1495 2953 290 3521 1171 1490 1771 1840 1357 1180 1458 2803 2289 1505 2751 2157 790 2227 509 2321 326 324 3009 1031 1088 538 705 1963 498 425 910 1109 3602 3168 972 1261 1163 3429 1298 777 907 761 943 817 1629 2344 1936 3708 1154 872 1561 1027 1458 2479 531 1294 333 1211 1094 826 1361 1006 1927 1653 644 1204 1027 1049 1207 773 401 600 484 1820 978 2441 3177 1520 1016 824 566 377 621 3352 1780 604 10595 3345.7200000000 141 10595 31 29 3343.8700000000 3347.4700000000 3.6000000000 697 5137 0.6800000000 7 25 3345.6700000000 377.2944645668 29 100 177.9655172413 False False 89 102 80 526 181 125 94 99 257 123 128 80 310 100 54 131 65 130 248 328 101 106 181 89 178 930 76 85 165 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 10596 3600.0000000000 141 10596 95 94 3599.2300000000 3600.6400000000 1.4100000000 769 5661 0.8461538461 10 26 3600.0000000000 1314.3697404184 94 100 1007.7234042553 False False 1992 353 377 335 121 4427 1071 636 708 4019 110 1988 940 629 1568 907 652 510 523 1589 1619 1196 2187 2004 387 2656 210 1587 131 145 2127 723 810 236 495 1383 237 166 431 804 3553 2373 558 696 524 4460 1169 454 461 294 487 687 1000 1561 1210 4044 609 394 883 893 1034 2555 250 594 127 519 539 586 926 403 877 762 353 621 511 593 445 375 216 242 191 1542 467 1836 2494 970 504 385 244 170 323 2029 1430 314 10597 987.0000000000 142 10597 14 10 984.8900000000 989.3600000000 4.4700000000 1 10438 1.0000000000 1 1 987.0000000000 82.1000000000 10 33 82.1000000000 False False 93 86 72 87 74 63 111 108 67 60 10598 995.2100000000 142 10598 7 7 994.8800000000 996.0600000000 1.1800000000 5 10437 1.0000000000 1 1 995.2100000000 80.2857142857 7 17 80.2857142857 False False 62 90 61 54 93 151 51 10599 1000.0000000000 142 10599 94 94 999.8100000000 1000.2500000000 0.4400000000 6 6141 0.6666666666 4 6 1000.0000000000 418.3551049178 94 100 2865.6595744680 False False 2337 3020 2518 2549 2273 3778 4637 3962 4169 3069 2577 2897 2514 4351 2176 3992 4350 2353 4174 3044 2631 2551 2813 3000 3617 3235 1903 2977 2170 2857 2734 2525 2739 2508 2588 2419 3044 2053 3494 2390 3427 3354 1782 2090 2248 3523 2229 3108 3421 2790 2056 2587 2295 2610 2636 2840 3106 1706 2240 2481 2116 3857 3022 3322 2332 3634 3531 2890 2334 3836 4933 2095 2895 2871 1876 2368 2051 3053 2400 2230 2426 2888 3377 4492 3442 1978 3378 2596 1801 2554 2528 3243 2852 2654 10600 1009.4300000000 142 10600 7 7 1008.8600000000 1009.8800000000 1.0200000000 9 10444 1.0000000000 1 1 1009.4300000000 99.2857142857 7 67 99.2857142857 False False 70 75 59 118 66 99 208 10601 1014.7400000000 142 10601 35 28 1013.3100000000 1015.3500000000 2.0400000000 10 10445 1.0000000000 1 1 1014.7400000000 67.5000000000 28 50 67.5000000000 False False 59 77 63 62 55 72 69 62 54 53 65 82 52 56 63 115 62 78 82 64 64 58 63 60 75 52 97 76 10602 1029.8200000000 142 10602 30 28 1029.0600000000 1033.1500000000 4.0900000000 14 10442 1.0000000000 1 1 1029.8200000000 120.6071428571 28 100 120.6071428571 False False 87 66 121 125 59 205 78 86 123 52 162 115 78 54 74 215 182 71 253 77 68 57 135 76 115 82 161 400 10603 1050.9900000000 142 10603 31 5 1047.1400000000 1054.1700000000 7.0300000000 20 10443 1.0000000000 1 1 1050.9900000000 167.6000000000 5 100 167.6000000000 False False 160 142 157 179 200 10604 1060.6200000000 142 10604 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 4 46 1060.6400000000 19743.2397652944 5 100 69443.8000000000 False False 63168 64088 71020 50190 98753 10605 1091.4400000000 142 10605 6 5 1090.9200000000 1092.3300000000 1.4100000000 27 10441 1.0000000000 1 1 1091.4400000000 77.4000000000 5 100 77.4000000000 False False 80 62 61 76 108 10606 1103.6600000000 142 10606 8 8 1103.2800000000 1103.8400000000 0.5600000000 30 10439 1.0000000000 1 1 1103.6600000000 64.5000000000 8 50 64.5000000000 False False 57 63 75 56 68 67 63 67 10607 1128.0000000000 142 10607 8 8 1127.2400000000 1129.6400000000 2.4000000000 35 10440 1.0000000000 1 1 1128.0000000000 111.5000000000 8 60 111.5000000000 False False 52 53 75 311 226 66 58 51 10608 1136.2300000000 142 10608 11 7 1135.5000000000 1136.7000000000 1.2000000000 36 10451 1.0000000000 1 1 1136.2300000000 90.2857142857 7 50 90.2857142857 False False 69 68 180 107 62 85 61 10609 1146.2100000000 142 10609 73 71 1145.8400000000 1146.9500000000 1.1100000000 40 6807 0.5000000000 4 6 1146.2200000000 188.6640985864 71 100 497.0281690140 False False 96 439 465 333 192 1251 950 714 1186 450 876 659 929 292 477 316 452 658 632 248 1537 224 435 248 356 184 691 330 218 580 115 261 120 197 353 172 1554 1209 468 380 439 299 1506 124 316 614 360 324 550 640 286 232 179 796 304 222 283 115 281 152 541 347 333 884 292 246 323 1207 337 771 739 10610 1149.7400000000 142 10610 36 30 1147.8700000000 1151.6200000000 3.7500000000 40 10450 1.0000000000 1 1 1149.7400000000 246.9333333333 30 100 246.9333333333 False False 68 62 174 1296 102 91 73 56 216 74 1273 178 739 82 107 54 112 54 227 148 75 57 97 74 494 143 915 117 181 69 10611 1161.8700000000 142 10611 95 85 1161.2300000000 1162.5600000000 1.3300000000 42 10449 1.0000000000 1 1 1161.8700000000 112.3176470588 85 100 112.3176470588 False False 110 97 135 70 205 88 154 192 92 57 58 181 67 174 168 67 110 191 166 97 90 108 72 118 94 119 85 155 68 126 89 115 146 82 106 91 121 102 196 132 90 102 68 74 131 79 70 80 85 84 130 96 109 87 62 134 132 133 137 154 89 87 213 84 137 132 112 111 156 130 140 86 152 76 99 179 61 106 72 103 104 91 61 93 142 10612 1177.9600000000 142 10612 42 42 1177.1900000000 1179.3700000000 2.1800000000 49 129 4.0000000000 1 1 1177.9600000000 1105.1904761904 42 100 1105.1904761904 False False 2717 60 146 59 1469 2826 248 58 2446 759 56 193 351 1757 2026 61 2052 97 1813 193 3111 3134 2678 2425 1910 102 2863 1801 907 646 121 1880 3141 56 60 69 65 56 232 1170 425 179 10613 1182.5200000000 142 10613 11 10 1181.5100000000 1183.0800000000 1.5700000000 50 10448 1.0000000000 1 1 1182.5200000000 60.9000000000 10 40 60.9000000000 False False 64 61 66 64 54 56 60 55 69 60 10614 1188.7600000000 142 10614 96 94 1188.1200000000 1189.2800000000 1.1600000000 51 10447 1.0000000000 1 1 1188.7600000000 284.0106382978 94 100 284.0106382978 False False 230 274 219 560 254 334 360 334 371 415 318 397 236 352 199 272 357 355 404 285 282 200 267 322 336 269 261 316 217 205 318 249 213 314 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314 96 123 70 198 248 251 478 122 202 62 130 135 362 293 400 421 414 78 148 184 328 478 259 307 164 213 111 308 109 217 122 97 71 86 163 90 110 104 218 69 338 353 241 10617 1259.3800000000 142 10617 103 94 1258.7400000000 1260.3100000000 1.5700000000 72 5994 2.0000000000 1 1 1259.3800000000 186.5638297872 94 100 186.5638297872 False False 150 170 136 161 134 224 153 228 229 694 113 209 108 215 130 201 189 167 147 242 205 158 137 248 178 177 372 190 160 81 215 554 186 181 101 174 104 153 118 155 199 243 81 192 173 219 122 141 192 147 127 126 141 160 188 204 165 141 132 111 96 220 131 170 135 194 206 139 62 189 218 141 106 181 164 161 170 239 109 221 397 234 140 769 237 82 183 152 158 146 147 180 127 282 10618 1267.1100000000 142 10618 10 10 1266.4800000000 1267.5400000000 1.0600000000 75 256 6.0000000000 1 1 1267.1100000000 156.8000000000 10 100 156.8000000000 False False 253 75 157 86 69 62 461 93 124 188 10619 1272.0000000000 142 10619 11 8 1271.2300000000 1272.9200000000 1.6900000000 76 10454 1.0000000000 1 1 1272.0000000000 92.3750000000 8 100 92.3750000000 False False 92 75 99 132 104 80 102 55 10620 1274.9900000000 142 10620 5 5 1274.9100000000 1275.1300000000 0.2200000000 77 219 0.8571428571 11 14 1274.9200000000 476.2761443401 5 100 749.6000000000 False False 923 673 485 816 851 10621 1277.0900000000 142 10621 58 49 1276.5200000000 1278.5800000000 2.0600000000 78 10453 1.0000000000 1 1 1277.0900000000 102.7346938775 49 100 102.7346938775 False False 89 162 87 93 89 90 69 103 71 73 66 123 78 109 73 66 193 89 145 121 70 91 66 178 114 99 162 154 83 171 89 187 89 59 81 109 116 52 70 177 64 59 126 58 95 106 158 65 97 10622 1286.3400000000 142 10622 32 25 1285.5200000000 1287.1600000000 1.6400000000 82 10452 1.0000000000 1 1 1286.3400000000 88.1600000000 25 100 88.1600000000 False False 118 69 94 75 86 58 83 90 74 101 133 133 72 89 65 90 101 86 77 75 121 54 101 96 63 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 10623 1292.8700000000 142 10623 37 37 1292.4100000000 1294.2100000000 1.8000000000 84 6012 0.5000000000 1 18 1292.7900000000 49307.4975680599 37 67 9595.7297297297 False False 319 264 36664 1019 31777 21738 4427 199 1494 940 1612 56 210 618 1817 34791 1008 961 440 57890 5490 12377 226 12288 94541 401 9552 83 1043 399 517 679 2948 579 15460 155 60 10624 1296.2600000000 142 10624 88 85 1295.6100000000 1297.0700000000 1.4600000000 85 332 1.0000000000 1 2 1296.2400000000 684.3247349991 85 100 40842.8705882353 False False 337 723 219 231258 14983 624 5784 23716 208 5146 107713 221754 43098 525 5898 197 2030 191234 76030 963 1550 357 27931 34263 201560 2332 130003 1083 4060 144 2676 186 182488 128 1188 140293 614 18084 1110 233130 639 98355 240 155033 143868 104872 446 15308 136552 161249 66804 60318 783 19457 67 166816 1391 175601 187 223 962 6942 9925 878 12467 174 509 243 494 106 163 1415 571 9974 5073 619 5016 1000 53499 1410 89842 306 31282 14673 272 10625 1302.0400000000 142 10625 16 15 1300.4200000000 1304.7900000000 4.3700000000 89 347 0.5000000000 4 6 1301.7000000000 279.2947346907 15 100 217.6666666666 False False 88 62 554 408 160 334 91 429 96 60 60 69 357 426 71 10626 1320.2300000000 142 10626 55 49 1319.8500000000 1320.8000000000 0.9500000000 95 297 0.2857142857 5 7 1320.2300000000 113.8973055559 49 100 89.5510204081 False False 108 65 80 73 140 97 129 180 77 65 97 102 112 115 74 108 93 85 132 66 71 65 67 106 68 80 82 161 93 66 72 132 84 72 59 80 85 111 107 90 69 67 61 51 69 77 91 82 72 10627 1335.7600000000 142 10627 5 5 1335.6700000000 1335.8500000000 0.1800000000 103 405 25.0000000000 1 2 1335.7400000000 550.0090772830 5 100 679.0000000000 False False 1042 650 570 428 705 10628 1346.2000000000 142 10628 55 43 1345.2800000000 1347.0400000000 1.7600000000 110 384 0.2727272727 8 11 1346.2300000000 200.5949482897 43 100 98.6046511627 False False 79 229 62 125 178 183 61 57 141 90 69 67 129 112 70 142 57 65 82 70 54 110 57 65 68 81 76 56 255 89 104 65 129 287 86 100 66 70 67 83 64 58 82 10629 1351.3100000000 142 10629 43 39 1350.5500000000 1352.2300000000 1.6800000000 111 5320 0.3076923076 11 13 1351.0000000000 185.3995816870 39 100 85.9487179487 False False 62 67 83 66 204 97 105 58 58 64 54 140 84 87 71 70 80 58 62 68 61 115 187 63 93 130 69 88 77 114 62 128 62 78 68 112 59 76 72 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 10630 1370.4200000000 142 10630 52 46 1369.8500000000 1371.1900000000 1.3400000000 118 5306 0.2631578947 2 19 1370.2100000000 1559.8316976130 46 100 458.6739130434 False False 93 72 63 2931 1422 128 87 833 88 167 681 386 109 70 515 89 131 149 982 495 122 692 438 542 209 64 64 565 275 3106 146 89 77 115 108 62 57 122 166 68 153 1073 106 1355 1759 75 10631 1393.4700000000 142 10631 21 20 1392.4800000000 1394.0400000000 1.5600000000 126 10421 1.0000000000 1 1 1393.4700000000 91.1500000000 20 80 91.1500000000 False False 63 161 61 96 79 54 64 67 124 78 69 174 137 60 102 65 70 52 191 56 10632 1418.7300000000 142 10632 40 35 1418.1800000000 1419.2000000000 1.0200000000 135 7190 0.6666666666 2 3 1418.7400000000 103.9906292861 35 83 70.5714285714 False False 55 79 83 136 62 71 63 68 68 79 62 68 65 70 61 57 60 82 79 64 57 89 68 60 68 71 62 73 71 75 69 66 62 72 75 10633 1422.3100000000 142 10633 29 26 1421.1300000000 1422.9500000000 1.8200000000 136 8575 2.0000000000 1 1 1422.3100000000 85.8846153846 26 100 85.8846153846 False False 64 64 237 57 74 56 82 76 111 108 66 56 60 72 107 128 98 68 66 58 65 56 75 194 73 62 10634 1445.6500000000 142 10634 5 5 1445.3200000000 1445.8300000000 0.5100000000 144 496 9.6666666666 2 3 1445.6500000000 121.8397290606 5 100 357.6000000000 False False 223 90 92 1216 167 10635 1455.3100000000 142 10635 97 87 1454.6500000000 1456.1700000000 1.5200000000 149 10419 1.0000000000 1 1 1455.3100000000 121.8965517241 87 100 121.8965517241 False False 154 105 139 117 141 153 109 210 174 315 115 153 104 100 108 83 56 92 142 124 93 114 140 131 184 67 201 132 97 73 114 97 212 84 139 96 135 75 256 88 190 76 104 166 68 101 142 96 98 169 167 129 87 118 70 75 106 94 180 67 81 57 52 77 97 96 174 112 75 151 89 90 91 129 327 123 81 173 136 98 77 137 103 86 108 135 125 10636 1463.0600000000 142 10636 61 57 1462.3500000000 1466.4500000000 4.1000000000 150 557 2.9285714285 6 14 1462.8600000000 1378.7633737899 57 100 476.1052631578 False False 127 1890 676 663 2324 87 2361 176 183 417 70 1011 420 535 320 105 210 1109 137 173 219 574 110 585 398 424 159 953 169 437 551 205 136 71 503 354 191 68 189 456 308 466 888 167 800 71 782 1567 140 102 106 174 73 81 176 121 1370 10637 1477.3700000000 142 10637 86 84 1476.5900000000 1478.4300000000 1.8400000000 156 736 0.8803418803 99 117 1477.3100000000 192.4884139383 84 100 504.5833333333 False False 1039 598 585 313 136 1102 634 923 226 399 156 71 1425 131 587 556 143 297 1310 632 1020 453 405 220 111 411 619 520 110 653 331 313 774 406 911 619 441 237 596 126 693 306 452 207 1058 498 120 105 719 363 293 564 338 335 203 585 249 438 418 550 574 125 1516 180 882 500 791 718 890 211 872 148 1061 68 211 1233 700 250 896 313 531 193 88 401 10638 1499.9100000000 142 10638 84 83 1499.6500000000 1500.3300000000 0.6800000000 162 5433 0.9032258064 30 31 1500.0000000000 112.3284604641 83 100 292.3253012048 False False 314 310 276 260 203 501 381 398 562 333 439 520 213 423 475 325 109 464 328 257 306 325 162 281 266 200 382 214 255 226 182 273 109 258 373 228 138 366 284 127 125 170 336 288 255 112 255 250 349 244 253 130 249 424 288 342 238 364 336 129 213 374 552 310 168 342 255 280 277 362 203 299 324 242 336 485 433 208 374 273 238 286 246 10639 1502.3700000000 142 10639 16 16 1501.9100000000 1502.7300000000 0.8200000000 162 10420 1.0000000000 1 1 1502.3700000000 887.2500000000 16 100 887.2500000000 False False 1171 1094 276 1045 1298 184 320 666 360 770 486 1330 2443 408 1312 1033 10640 1505.7200000000 142 10640 6 5 1505.2600000000 1506.3500000000 1.0900000000 164 10424 1.0000000000 1 1 1505.7200000000 270.8000000000 5 100 270.8000000000 False False 162 383 228 229 352 10641 1509.4400000000 142 10641 35 34 1508.8800000000 1510.0000000000 1.1200000000 165 627 0.5384615384 11 26 1509.3400000000 588.5705860062 34 100 256.8823529411 False False 55 70 292 387 154 364 77 177 786 279 55 145 61 473 72 93 64 444 507 585 239 384 53 500 111 564 73 90 78 58 445 538 408 53 10642 1514.8200000000 142 10642 24 18 1513.5300000000 1517.3200000000 3.7900000000 166 660 0.7551020408 46 49 1513.8300000000 135.3602824913 18 100 298.7222222222 False False 79 1672 53 70 1503 105 73 404 99 59 66 74 119 60 84 311 475 71 10643 1524.1000000000 142 10643 99 88 1522.4000000000 1525.0100000000 2.6100000000 170 710 5.3333333333 2 3 1524.1000000000 102.6169941557 88 100 1922.6022727272 False False 1075 808 1150 292 1126 1484 979 622 936 36172 1643 247 286 1490 350 1197 595 137 1356 298 507 1943 692 1987 781 17460 2594 275 605 717 13886 1059 872 818 466 817 230 1712 181 661 767 633 125 298 1832 328 881 1733 499 137 760 1261 1103 380 710 279 219 122 740 292 1057 214 268 193 312 2113 1784 595 795 382 909 194 118 1176 11126 370 495 27923 326 224 240 350 615 642 140 643 1432 948 10644 1528.6200000000 142 10644 84 83 1528.1000000000 1529.7000000000 1.6000000000 171 873 30.0000000000 1 1 1528.6200000000 674.2650602409 83 100 674.2650602409 False False 671 706 281 723 276 758 204 844 703 910 749 466 731 352 429 790 518 843 1174 1379 288 574 708 1087 1340 760 114 216 376 1144 243 989 870 529 602 761 2021 1054 533 388 1032 1732 966 467 488 308 724 1761 700 838 876 472 397 706 1513 768 338 178 331 1007 179 452 1229 407 498 616 584 285 605 232 423 791 95 1050 113 1069 605 533 646 355 791 369 331 10645 1539.2800000000 142 10645 30 29 1538.8100000000 1539.9700000000 1.1600000000 174 10425 1.0000000000 1 2 1539.2900000000 214.4516855764 29 100 199.5172413793 False False 55 137 269 102 81 167 501 315 63 173 261 395 382 346 330 281 52 311 175 61 84 118 290 58 114 103 298 193 71 10646 1541.9500000000 142 10646 5 5 1541.4900000000 1542.0800000000 0.5900000000 177 10426 1.0000000000 1 1 1541.9500000000 157.6000000000 5 100 157.6000000000 False False 350 118 87 67 166 10647 1554.1700000000 142 10647 84 76 1553.5700000000 1554.6800000000 1.1100000000 184 8570 1.0000000000 2 2 1554.2000000000 100.0000000000 76 100 143.2105263157 False False 112 92 79 194 75 99 134 273 155 202 81 134 71 116 291 184 122 138 110 201 108 129 215 178 141 82 107 132 233 177 125 140 79 66 223 160 148 90 305 94 96 134 156 83 134 295 135 176 76 102 137 70 201 137 151 183 89 136 83 82 171 108 115 196 145 163 74 89 267 154 208 120 256 56 227 84 10648 1562.4400000000 142 10648 16 14 1561.9100000000 1563.1400000000 1.2300000000 187 10422 1.0000000000 1 1 1562.4400000000 68.4285714285 14 83 68.4285714285 False False 62 59 63 92 68 65 78 67 64 79 65 69 64 63 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 10649 1568.0800000000 142 10649 18 17 1567.5100000000 1568.4200000000 0.9100000000 189 836 0.1351351351 36 37 1568.1200000000 132.0172840320 17 100 78.7647058823 False False 59 67 115 94 56 76 65 84 75 67 60 123 57 106 60 66 109 10650 1571.5000000000 142 10650 74 74 1570.4500000000 1571.9700000000 1.5200000000 191 1054 3.4000000000 5 5 1571.5000000000 195.0959612404 74 100 333.5945945945 False False 105 135 347 188 346 421 359 618 2195 235 162 332 88 323 69 185 712 281 152 118 390 347 266 1153 328 116 210 1231 84 305 106 316 108 140 108 361 136 266 203 319 254 253 379 143 332 599 457 149 152 162 142 225 183 115 69 374 340 229 374 107 105 95 155 926 304 2053 171 118 507 154 139 77 539 441 10651 1583.6000000000 142 10651 59 57 1583.2500000000 1584.2200000000 0.9700000000 197 1024 0.9130434782 1 23 1583.6100000000 10833.5776843413 57 100 10960.0175438596 False False 20644 4235 110 4439 3779 1294 21864 23209 9342 80 2246 214 15078 33583 197 106 7774 9735 27815 589 27507 1361 339 14216 100 14893 4825 34996 107 17557 26997 44708 22639 2239 1332 19213 25050 21247 34037 3728 19810 155 24970 2092 3443 215 4077 879 70 5070 1105 78 1025 14764 16136 20425 6983 10652 1590.3500000000 142 10652 23 20 1589.6800000000 1590.6700000000 0.9900000000 202 10423 1.0000000000 1 1 1590.3500000000 65.6500000000 20 100 65.6500000000 False False 59 92 58 75 101 68 62 60 70 55 62 64 54 72 64 53 66 68 54 56 10653 1594.0600000000 142 10653 20 19 1593.7000000000 1594.3700000000 0.6700000000 204 7755 0.7142857142 4 7 1594.1200000000 537.2139839462 19 100 341.1578947368 False False 361 535 230 488 486 180 278 210 285 264 503 464 480 172 533 57 246 462 248 10654 1601.4700000000 142 10654 82 71 1600.1100000000 1602.6100000000 2.5000000000 206 933 0.2500000000 3 24 1601.6000000000 1360.4153344936 71 100 484.2112676056 False False 237 109 58 97 163 130 353 165 1414 65 1398 440 55 1806 158 122 196 241 622 1476 97 2241 64 126 592 178 748 114 383 93 2294 140 479 108 748 2414 1364 218 168 94 2120 1101 2196 164 229 59 77 205 127 86 101 167 59 650 107 139 97 85 176 91 125 224 416 132 140 707 132 1083 67 1238 111 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 10655 1608.4800000000 142 10655 9 9 1607.9200000000 1609.6100000000 1.6900000000 208 915 0.7000000000 1 20 1608.3000000000 4246.2017126611 9 100 5257.2222222222 False False 12537 19744 7001 94 186 70 4049 3583 51 10656 1613.4500000000 142 10656 52 45 1611.9300000000 1614.3200000000 2.3900000000 210 10428 1.0000000000 1 1 1613.4500000000 212.5555555555 45 100 212.5555555555 False False 173 85 101 60 64 341 200 66 142 343 241 92 151 457 371 74 56 213 164 431 95 140 74 326 412 425 370 501 92 66 501 305 212 91 92 118 216 88 90 239 75 252 149 468 343 10657 1619.1800000000 142 10657 22 17 1618.5100000000 1620.6800000000 2.1700000000 215 10016 1.0000000000 2 2 1619.2800000000 100.0000000000 17 100 82.8235294117 False False 69 104 85 87 127 53 93 59 67 115 94 107 64 92 57 64 71 10658 1629.3200000000 142 10658 46 45 1628.6200000000 1630.5700000000 1.9500000000 220 1328 73.0000000000 1 1 1629.3200000000 658.8666666666 45 100 658.8666666666 False False 808 204 167 1282 1287 707 164 1675 1444 530 138 79 1667 114 57 52 163 623 70 348 1822 992 439 91 1867 1250 1286 173 164 163 1920 113 501 94 145 1478 104 124 96 1266 810 729 342 1830 271 10659 1634.3900000000 142 10659 9 7 1633.3800000000 1635.8000000000 2.4200000000 222 7092 0.6666666666 2 3 1634.0000000000 522.5256705634 7 100 537.0000000000 False False 1303 591 655 62 57 382 709 10660 1640.1400000000 142 10660 9 5 1639.6200000000 1640.7700000000 1.1500000000 225 7091 0.6666666666 3 3 1639.7900000000 100.0000000000 5 100 128.6000000000 False False 183 138 101 91 130 10661 1645.5300000000 142 10661 40 34 1644.4400000000 1645.9100000000 1.4700000000 228 1349 0.1754385964 18 57 1645.4500000000 273.5495426519 34 100 188.9705882352 False False 66 205 1227 100 79 218 137 115 72 156 262 70 331 67 71 110 63 57 92 193 76 355 88 86 81 67 351 382 61 234 685 89 56 123 10662 1663.5700000000 142 10662 5 5 1663.4900000000 1663.7000000000 0.2100000000 236 1145 0.7777777777 6 63 1663.6800000000 4357.4931226570 5 100 6961.0000000000 False False 8629 5893 4415 6573 9295 10663 1666.8800000000 142 10663 72 71 1666.4500000000 1669.5200000000 3.0700000000 236 1137 0.5625000000 14 48 1666.8900000000 9132.0524224068 71 100 3943.8309859154 False False 1152 784 154 275 243 249 422 1216 15084 20273 1423 978 8539 383 343 1541 2017 2485 15082 20379 446 189 465 4013 1235 9740 497 1955 1089 10819 152 8910 668 7804 22860 23524 1143 890 432 224 20099 6588 19380 1013 1924 256 142 429 608 59 424 1356 133 1265 534 826 494 225 324 331 2051 826 734 856 5455 621 13086 682 8440 646 128 10664 1700.6900000000 142 10664 73 65 1699.5100000000 1702.1500000000 2.6400000000 248 1567 3.0000000000 1 1 1700.6900000000 190.0769230769 65 100 190.0769230769 False False 86 93 201 67 964 215 77 176 69 76 110 224 70 87 116 187 865 230 100 184 616 165 79 169 103 70 199 156 220 224 234 159 92 59 84 255 181 182 52 87 74 67 86 95 91 289 88 75 116 63 131 89 66 731 100 290 1102 78 234 185 86 214 154 71 197 10665 1706.7500000000 142 10665 17 17 1706.4500000000 1706.9600000000 0.5100000000 250 1592 1.0000000000 2 5 1706.7000000000 111.4019142787 17 100 88.1176470588 False False 101 72 111 70 94 67 62 124 58 69 107 157 63 92 74 115 62 10666 1709.8900000000 142 10666 85 84 1709.2600000000 1710.3000000000 1.0400000000 251 1479 2.3333333333 2 3 1709.8300000000 100.1637031681 84 100 202.9166666666 False False 153 196 190 192 153 263 317 276 334 57 288 352 238 198 146 80 152 247 353 323 262 116 225 258 260 221 197 201 86 184 239 129 114 228 118 135 177 382 152 193 60 181 386 243 131 220 128 265 324 250 190 207 175 104 189 229 227 136 140 94 144 216 222 401 97 249 201 167 161 159 78 231 307 227 274 123 215 257 143 183 87 318 205 116 10667 1713.6300000000 142 10667 5 5 1713.3800000000 1713.9700000000 0.5900000000 252 1509 4.0000000000 1 3 1713.4700000000 306.3172164779 5 100 286.0000000000 False False 309 246 194 270 411 10668 1722.7100000000 142 10668 49 39 1721.7300000000 1723.3800000000 1.6500000000 256 1397 0.4000000000 37 75 1722.5800000000 1491.4759507851 39 100 412.3333333333 False False 55 53 92 64 4476 104 65 83 64 166 159 2033 69 1584 81 78 67 153 69 90 243 57 59 71 117 161 221 79 64 61 80 1301 77 3389 67 122 165 77 65 37c71c07-0d69-452c-8c54-7d01be02c146 Orotic acid Pyrimidine M000279 101 C5H4N2O4 InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) 65-86-1 ChEBI:16742 C00295 Orotate 39a2e740-e621-4c83-a324-bc29e470a2f5 Orotic acid (3TMS) A176003 101 C14H28N2O4Si3 True False False 1 10669 1733.2100000000 142 10669 36 35 1732.8000000000 1733.6700000000 0.8700000000 259 1812 9.0000000000 3 3 1733.2200000000 100.0000000000 35 100 850.0285714285 False False 140 6329 105 108 74 184 183 109 4041 204 4700 128 93 119 61 130 53 144 120 104 159 87 136 138 129 67 78 241 3658 151 7292 115 105 125 141 10670 1742.7700000000 142 10670 5 5 1742.6000000000 1743.1200000000 0.5200000000 261 10427 1.0000000000 1 1 1742.7700000000 193.4000000000 5 100 193.4000000000 False False 300 251 115 65 236 10671 1747.6800000000 142 10671 78 70 1747.0500000000 1748.6600000000 1.6100000000 265 1789 2.0000000000 1 1 1747.6800000000 140.1000000000 70 100 140.1000000000 False False 118 116 76 89 155 182 94 52 99 236 59 189 158 80 67 294 113 93 122 140 273 167 67 104 215 100 130 157 66 136 130 261 141 148 430 105 56 67 77 147 80 213 308 402 114 129 119 60 131 96 176 116 227 129 86 101 131 73 107 60 59 155 64 99 86 185 78 362 221 131 10672 1749.6100000000 142 10672 5 5 1749.5700000000 1749.8200000000 0.2500000000 265 1740 0.7692307692 4 13 1749.6100000000 1219.9448497363 5 100 2602.0000000000 False False 3640 3094 1896 1404 2976 10673 1755.0600000000 142 10673 82 68 1754.1900000000 1755.9400000000 1.7500000000 269 1680 1.0000000000 3 5 1755.0600000000 265.1880212572 68 100 104.3088235294 False False 151 97 79 96 313 84 84 67 82 93 212 70 69 90 104 54 86 76 57 175 64 66 74 100 74 104 85 77 73 128 64 177 62 77 82 59 78 100 212 101 68 124 56 117 91 143 268 60 94 95 62 111 86 53 75 115 63 70 333 63 223 71 101 71 92 122 79 191 10674 1767.5300000000 142 10674 20 19 1766.8500000000 1768.4500000000 1.6000000000 272 10430 1.0000000000 1 1 1767.5300000000 174.2105263157 19 100 174.2105263157 False False 259 123 113 128 431 261 114 65 154 123 153 82 351 267 183 109 244 74 76 10675 1774.8500000000 142 10675 5 5 1774.6500000000 1774.8600000000 0.2100000000 276 1614 0.5483870967 1 31 1775.0500000000 8823.8529851129 5 100 20274.2000000000 False False 25500 15952 13171 19106 27642 10676 1776.9800000000 142 10676 21 16 1776.3200000000 1777.5600000000 1.2400000000 276 1620 0.4166666666 10 12 1776.3400000000 385.4568903616 16 100 78.5000000000 False False 78 82 93 68 71 55 118 66 94 98 71 58 71 64 103 66 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 10677 1785.2100000000 142 10677 7 6 1784.9100000000 1785.4200000000 0.5100000000 278 1664 0.2777777777 21 36 1785.2200000000 135.1864647485 6 67 117.6666666666 False False 95 207 182 74 65 83 10678 1790.7900000000 142 10678 40 34 1790.0400000000 1792.0100000000 1.9700000000 280 2255 39.0000000000 1 1 1790.7900000000 503.7352941176 34 100 503.7352941176 False False 59 130 90 199 212 3543 66 92 2494 77 76 2228 78 89 85 59 109 84 53 55 68 165 81 129 96 232 88 56 2196 3810 65 67 54 142 10679 1793.3000000000 142 10679 8 7 1792.8000000000 1793.6900000000 0.8900000000 280 2195 0.4500000000 12 20 1793.3000000000 134.7682948846 7 67 196.2857142857 False False 230 217 76 338 199 72 242 10680 1799.9000000000 142 10680 94 94 1799.4400000000 1800.3200000000 0.8800000000 283 5780 1.6666666666 1 3 1799.9000000000 146.7744259995 94 100 334.9574468085 False False 261 283 207 220 229 414 516 426 432 508 481 413 317 427 256 403 413 277 710 410 343 209 413 384 394 322 164 490 207 195 309 327 213 300 142 264 269 210 352 179 497 407 261 239 342 718 422 341 302 283 263 232 256 446 461 569 379 292 268 254 179 324 309 339 180 321 304 243 309 398 502 316 314 261 225 242 256 363 175 272 452 273 418 751 346 284 294 368 241 366 217 568 320 235 10681 1804.7600000000 142 10681 88 88 1803.7000000000 1805.8600000000 2.1600000000 284 2132 1.0000000000 1 2 1804.7800000000 272.9570934635 88 100 2805.6022727272 False False 4115 4413 1719 4646 914 3267 446 1742 2537 4616 2049 3559 1114 2268 769 2510 5125 4036 1338 5082 4656 2216 2304 1238 2960 7412 3787 3672 598 1665 3364 3463 3146 2009 5135 2910 3043 1513 3892 4180 4446 2394 1221 3240 4278 2852 2034 1741 861 3865 5646 1109 1770 4692 1579 2174 4266 4674 4085 1939 896 1648 4212 698 801 5888 769 3285 4403 3158 2405 1755 1171 3680 2781 4725 647 3549 4879 560 4310 1043 3548 1952 1271 1124 821 2620 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10682 1813.7100000000 142 10682 91 88 1812.0900000000 1815.1600000000 3.0700000000 287 1851 0.5865384615 51 104 1813.6900000000 694.7400852224 88 100 4279.7840909090 False False 3239 2326 2302 7210 7357 3910 8268 4171 4511 2492 5108 7276 5690 3699 7395 380 5352 7878 4484 5581 6717 2750 5097 4305 4269 2414 4346 4950 6902 1628 1243 2935 5119 265 6975 6799 1984 5792 2286 4294 2809 4998 1587 4963 4330 4264 3180 5450 7503 7945 4307 4381 4262 3034 7314 249 7858 6510 5931 333 1034 1335 2871 7885 7023 5560 7996 2688 2351 3559 2253 2619 128 2854 642 3465 8002 1541 3694 6657 5694 5827 3411 5136 1855 4174 5240 220 10683 1817.5500000000 142 10683 12 12 1817.0200000000 1817.8200000000 0.8000000000 287 2037 4.0000000000 1 1 1817.5500000000 3484.7500000000 12 67 3484.7500000000 False False 2004 3776 2389 801 4901 3364 4944 2966 4888 3915 3934 3935 10684 1830.0900000000 142 10684 5 5 1829.6900000000 1830.5000000000 0.8100000000 292 10429 1.0000000000 1 1 1830.0900000000 751.2000000000 5 100 751.2000000000 False False 1354 817 481 106 998 10685 1835.6300000000 142 10685 5 5 1835.3500000000 1835.8000000000 0.4500000000 294 1829 0.7282608695 15 92 1835.6200000000 1015.2895784867 5 100 1973.4000000000 False False 3826 1554 1300 569 2618 10686 1840.2300000000 142 10686 85 74 1839.2600000000 1841.6600000000 2.4000000000 296 2656 18.0000000000 1 1 1840.2300000000 439.9189189189 74 100 439.9189189189 False False 67 99 95 179 107 144 213 193 132 9558 89 231 189 104 86 168 157 175 150 160 57 168 130 200 3594 222 158 126 2600 58 195 99 207 308 91 93 91 511 80 230 105 143 90 148 94 78 249 200 122 111 82 83 143 169 367 65 129 140 182 113 85 63 927 116 115 5650 150 69 189 261 91 362 93 56 10687 1848.2300000000 142 10687 6 6 1847.8800000000 1848.4400000000 0.5600000000 301 2502 3.1428571428 4 7 1848.2300000000 447.7963023335 6 100 1352.6666666666 False False 3123 754 926 102 634 2577 10688 1850.9000000000 142 10688 85 82 1849.8900000000 1851.8600000000 1.9700000000 301 2495 0.4640000000 39 125 1851.0500000000 7644.3702304418 82 100 1314.5487804878 False False 1725 360 181 157 219 629 161 677 251 249 61 2052 342 328 219 54 5897 3246 271 786 441 2744 984 1860 68 355 215 125 9412 166 92 8215 1255 442 211 9582 205 6404 133 7408 635 295 234 706 182 69 1610 6502 3554 299 420 266 84 310 228 171 297 167 280 4908 144 415 226 276 261 179 229 446 1018 2099 172 459 425 73 70 4362 1539 175 183 5167 337 139 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 10689 1860.3700000000 142 10689 85 82 1859.7500000000 1861.1000000000 1.3500000000 304 2385 0.4844720496 29 161 1860.5200000000 6257.0237713219 82 100 1363.0121951219 False False 1748 269 118 161 215 554 135 598 188 1900 244 77 2015 303 306 197 6199 3036 69 190 868 434 2827 1476 1745 65 367 966 87 9727 129 69 8270 1328 461 195 9110 160 6416 101 7932 625 332 201 594 144 1550 6231 4142 264 406 264 72 70 223 203 149 68 276 165 264 4950 168 359 186 262 208 143 92 358 1209 2032 165 2094 326 4405 1427 196 114 5133 281 161 10690 1866.0600000000 142 10690 11 10 1865.7600000000 1867.2100000000 1.4500000000 305 2332 13.5714285714 5 7 1865.9800000000 623.8190290518 10 100 1354.0000000000 False False 87 3079 2631 1535 69 63 52 2286 3683 55 10691 1872.3100000000 142 10691 5 5 1872.1100000000 1872.4400000000 0.3300000000 307 2281 13.0000000000 1 1 1872.3100000000 383.0000000000 5 100 383.0000000000 False False 447 296 275 395 502 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 10692 1876.7600000000 142 10692 88 81 1874.3800000000 1877.6000000000 3.2200000000 308 3174 0.7454545454 35 55 1876.8000000000 5736.0092930459 81 100 1000.7530864197 False False 805 248 205 104 211 472 378 499 275 2977 169 98 1399 146 201 141 68 3138 2057 141 302 431 1577 2122 1254 60 184 233 1396 207 6399 278 80 5657 738 187 87 6434 101 4663 3891 421 155 94 548 144 999 3810 1413 130 292 286 80 68 302 244 142 99 368 238 3784 339 157 177 189 67 89 526 2022 1523 347 3308 266 154 3109 1040 158 102 3300 242 316 10693 1881.8300000000 142 10693 36 35 1881.2600000000 1882.2700000000 1.0100000000 311 3098 7.6000000000 1 5 1881.8300000000 557.1766633460 35 100 417.5428571428 False False 602 200 99 149 591 1313 965 196 177 439 173 88 103 470 184 215 266 188 131 231 1183 1203 83 103 1211 108 85 791 117 59 898 544 104 1264 81 10694 1884.4300000000 142 10694 15 12 1883.3200000000 1885.0700000000 1.7500000000 311 3105 5.0000000000 2 2 1884.2000000000 100.0000000000 12 100 252.9166666666 False False 512 134 449 261 112 78 70 69 346 61 412 531 10695 1893.6200000000 142 10695 46 42 1892.9600000000 1894.2800000000 1.3200000000 313 3296 0.5652173913 7 23 1893.5800000000 332.4959170471 42 100 209.3571428571 False False 561 166 59 350 95 227 260 211 71 62 152 423 96 343 327 65 150 297 117 228 66 162 1089 70 70 258 841 84 122 112 77 241 72 66 81 238 251 171 127 177 66 92 10696 1897.3800000000 142 10696 6 5 1897.1200000000 1897.8000000000 0.6800000000 314 10408 1.0000000000 1 1 1897.3800000000 230.0000000000 5 67 230.0000000000 False False 267 274 236 245 128 10697 1900.0000000000 142 10697 94 94 1899.6700000000 1900.2400000000 0.5700000000 314 5485 0.9500000000 36 40 1900.0000000000 198.4552382332 94 100 633.6595744680 False False 668 647 469 519 430 886 930 917 969 784 553 936 487 942 548 824 886 676 920 894 789 493 801 683 713 468 661 814 517 383 737 484 479 433 316 631 470 516 681 469 563 885 458 555 662 858 582 426 596 629 533 278 575 789 626 872 692 585 540 309 521 736 652 681 421 659 631 333 540 812 1050 651 411 630 490 564 559 700 389 567 746 577 793 955 837 462 703 667 474 505 423 798 667 524 10698 1909.1800000000 142 10698 7 7 1908.6300000000 1909.4600000000 0.8300000000 315 3384 0.4444444444 9 36 1909.2200000000 615.3107844925 7 100 547.2857142857 False False 1008 1310 535 76 326 520 56 10699 1917.4100000000 142 10699 13 13 1917.1300000000 1918.3200000000 1.1900000000 316 2678 0.5294117647 13 17 1918.0500000000 348.7929406415 13 100 384.3076923076 False False 118 1076 349 197 913 481 54 226 163 333 125 274 687 10700 1920.9100000000 142 10700 42 38 1920.2400000000 1921.5300000000 1.2900000000 316 2677 0.3111111111 9 45 1920.8000000000 363.5843538516 38 100 142.2368421052 False False 269 141 110 59 105 99 120 177 87 75 148 99 56 74 195 110 158 87 205 65 119 665 56 73 197 745 76 70 64 105 82 136 102 59 67 150 133 67 10701 1927.8400000000 142 10701 32 32 1927.0200000000 1929.0500000000 2.0300000000 322 2779 0.6500000000 10 20 1927.7900000000 267.5009587287 32 100 130.6562500000 False False 266 102 54 94 59 80 65 146 104 89 140 66 61 151 85 157 126 129 55 100 589 70 146 619 63 52 85 60 57 144 66 101 10702 1932.6100000000 142 10702 16 14 1932.3000000000 1933.3600000000 1.0600000000 323 2969 0.2000000000 18 20 1932.6400000000 120.8546631359 14 67 70.2142857142 False False 125 60 57 53 73 81 61 86 60 66 81 51 62 67 10703 1939.9400000000 142 10703 111 84 1936.5200000000 1940.7500000000 4.2300000000 326 2816 0.2380952380 2 21 1937.3600000000 1666.1839691476 84 100 992.3809523809 False False 336 282 286 1261 811 560 1025 1423 462 715 1744 1944 871 275 979 117 993 1459 1581 580 1607 295 678 1129 2530 649 2949 424 487 243 174 80 3081 475 2553 131 883 250 4419 347 2082 158 2650 2487 1013 339 1944 1033 1043 3050 1841 1899 512 1343 797 1408 2361 125 122 357 246 552 1096 495 445 290 275 768 167 142 692 118 409 908 516 579 304 890 1430 414 989 281 2337 1365 10704 1946.2500000000 142 10704 64 55 1944.0500000000 1947.3100000000 3.2600000000 327 3002 0.1935483870 4 31 1946.7900000000 1163.9750891908 55 100 272.7272727272 False False 69 116 590 143 160 823 757 974 136 91 55 223 513 182 68 467 67 251 52 591 185 137 442 97 144 123 132 921 551 92 70 715 116 189 65 478 375 88 181 145 102 85 282 206 65 66 85 155 463 60 925 79 256 528 69 10705 1950.4200000000 142 10705 9 8 1949.6200000000 1950.6600000000 1.0400000000 328 2991 0.2000000000 11 15 1950.2400000000 112.2291115029 8 50 84.2500000000 False False 78 147 78 84 55 56 55 121 10706 1954.1400000000 142 10706 6 5 1953.9700000000 1954.4300000000 0.4600000000 330 3692 14.0000000000 1 1 1954.1400000000 191.2000000000 5 83 191.2000000000 False False 76 327 128 283 142 10707 1959.8200000000 142 10707 73 67 1958.7800000000 1960.6600000000 1.8800000000 332 5914 0.2500000000 7 16 1959.8800000000 360.1463408314 67 100 146.2089552238 False False 79 68 175 84 232 83 129 914 263 62 86 149 75 160 58 294 68 92 53 126 93 119 394 70 69 138 283 102 93 197 53 171 70 114 52 119 421 259 128 84 82 150 69 255 100 91 108 130 81 110 106 110 85 154 136 61 128 105 102 100 108 414 104 134 299 67 128 10708 1972.7200000000 142 10708 7 5 1972.1100000000 1973.6800000000 1.5700000000 335 9904 1.0000000000 2 2 1972.9000000000 100.0000000000 5 60 83.0000000000 False False 63 65 116 104 67 10709 1978.6000000000 142 10709 6 6 1978.3900000000 1978.8100000000 0.4200000000 336 3719 1.0000000000 3 3 1978.5000000000 100.0000000000 6 50 71.6666666666 False False 61 52 74 57 126 60 10710 1984.0400000000 142 10710 5 5 1983.9200000000 1984.3700000000 0.4500000000 338 3740 0.9551282051 112 156 1984.1200000000 383.2712897994 5 100 549.8000000000 False False 731 540 302 356 820 10711 1987.3200000000 142 10711 21 19 1986.8200000000 1988.0600000000 1.2400000000 338 10412 1.0000000000 1 2 1987.2400000000 154.1446410892 19 83 94.5263157894 False False 84 77 146 66 54 73 62 64 76 135 67 86 172 127 82 61 79 225 60 10712 1997.3400000000 142 10712 77 76 1996.6000000000 1998.7800000000 2.1800000000 341 3866 31.0000000000 1 2 1997.3300000000 110.6752006874 76 100 202.8947368421 False False 100 192 400 218 199 72 248 299 228 213 665 205 104 163 159 471 197 111 320 116 250 267 208 186 272 246 69 281 204 189 60 178 199 104 113 377 61 176 113 315 168 77 248 202 355 344 152 145 84 124 306 352 496 83 64 237 207 184 232 104 103 127 99 200 223 138 101 284 318 80 201 163 65 78 299 229 10713 2002.9400000000 142 10713 8 8 2002.3600000000 2003.2700000000 0.9100000000 344 3912 0.4705882352 12 17 2003.1700000000 147.5903539750 8 83 139.5000000000 False False 115 231 142 106 62 218 109 133 10714 2028.4600000000 142 10714 6 5 2027.8700000000 2029.0900000000 1.2200000000 352 10411 1.0000000000 1 1 2028.4600000000 346.4000000000 5 100 346.4000000000 False False 339 278 470 105 540 10715 2079.0200000000 142 10715 88 88 2078.3900000000 2080.3200000000 1.9300000000 374 3524 54.0000000000 1 1 2079.0200000000 3351.7272727272 88 100 3351.7272727272 False False 1119 1035 9065 1433 12990 18609 1429 2284 18487 4273 1721 1959 1174 1067 15073 469 1362 2093 2282 1605 1490 683 2096 1620 2270 4014 2175 1016 550 6203 4339 1432 2467 186 1406 2438 805 1776 730 3522 1094 1697 450 2290 2811 1367 845 1629 19656 1187 2537 1970 2355 1251 1385 315 1161 1209 1759 390 8993 835 1058 601 18821 1686 16936 13719 904 1395 1132 588 146 1388 1649 1133 1949 4732 2137 504 1080 1814 798 1284 409 2544 18348 264 10716 2091.8300000000 142 10716 61 58 2090.6300000000 2093.5100000000 2.8800000000 378 3588 4.0000000000 1 1 2091.8300000000 147.2931034482 58 100 147.2931034482 False False 94 65 77 102 90 122 124 845 73 132 79 91 96 182 151 87 120 154 390 239 55 283 206 66 176 58 73 302 164 166 68 106 91 227 186 140 88 74 85 120 77 111 108 155 100 75 61 61 67 122 89 671 70 77 189 84 285 94 10717 2098.6000000000 142 10717 5 5 2098.5400000000 2098.8300000000 0.2900000000 380 10409 1.0000000000 1 1 2098.6000000000 136.4000000000 5 100 136.4000000000 False False 112 139 96 128 207 10718 2127.6200000000 142 10718 8 5 2126.7900000000 2128.6700000000 1.8800000000 390 10410 1.0000000000 1 1 2127.6200000000 112.8000000000 5 80 112.8000000000 False False 107 54 64 175 164 10719 2136.3300000000 142 10719 63 58 2134.9900000000 2138.0900000000 3.1000000000 394 4424 25.0000000000 1 1 2136.3300000000 171.7758620689 58 100 171.7758620689 False False 76 184 261 154 78 101 106 302 114 52 55 222 295 208 113 229 114 129 337 75 218 143 64 65 330 229 276 89 171 487 262 284 326 199 127 58 117 227 195 182 163 202 100 184 196 268 199 116 159 60 70 91 167 188 174 61 103 208 10720 2142.3400000000 142 10720 76 76 2141.4800000000 2146.0300000000 4.5500000000 395 4300 0.9328859060 45 149 2142.3100000000 5535.4224173580 76 100 4741.5131578947 False False 1116 7235 1250 11656 975 2483 5586 3920 73 1947 14176 1900 1026 1974 9378 12910 3729 1644 9826 539 3036 3643 15299 108 3493 6729 1111 126 1797 14569 11884 11585 745 1793 7166 17558 9156 11975 342 13401 3800 2128 605 5245 1587 9142 3345 3245 4068 9673 3844 9214 9508 11922 1139 791 8954 2470 1665 1751 2704 7809 1181 264 600 2562 1426 271 488 7770 2460 728 1754 320 4064 2999 10721 2158.9200000000 142 10721 10 9 2158.5200000000 2159.5000000000 0.9800000000 400 4271 0.1739130434 44 46 2159.0800000000 133.8775787034 9 67 87.8888888888 False False 53 127 67 63 84 126 65 68 138 10722 2192.6800000000 142 10722 17 14 2191.8400000000 2193.4000000000 1.5600000000 409 6324 8.0000000000 1 1 2192.6800000000 330.5714285714 14 100 330.5714285714 False False 509 54 798 64 1715 107 73 67 65 59 53 313 683 68 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 10723 2200.0000000000 142 10723 94 94 2199.5200000000 2200.5700000000 1.0500000000 411 5530 1.0000000000 36 47 2200.0000000000 263.4810809858 94 100 688.2340425531 False False 665 762 363 536 374 1135 768 965 1159 777 570 1234 508 998 625 826 1065 771 1178 1082 897 450 840 804 818 534 609 853 550 338 911 458 457 698 315 689 574 517 657 487 1141 1100 551 594 733 953 490 352 656 745 481 261 577 796 830 1050 873 608 516 242 522 814 689 604 489 825 738 221 460 939 1187 731 426 717 601 523 593 804 276 613 563 725 761 1104 895 497 772 676 494 470 390 1173 630 406 10724 2225.0600000000 142 10724 6 5 2224.4300000000 2225.4100000000 0.9800000000 420 10415 1.0000000000 1 1 2225.0600000000 63.0000000000 5 33 63.0000000000 False False 58 71 53 54 79 10725 2244.8800000000 142 10725 74 70 2243.7900000000 2245.8200000000 2.0300000000 427 3998 0.7777777777 1 9 2244.8900000000 485.2033925650 70 100 207.4428571428 False False 82 146 126 539 99 197 238 285 129 462 174 80 200 323 486 187 113 407 93 312 174 303 251 224 73 95 269 389 255 62 130 127 435 155 329 55 298 197 183 58 217 104 454 260 176 237 171 100 430 392 586 64 74 125 150 135 119 172 145 141 61 62 88 182 120 272 158 121 261 204 10726 2265.8400000000 142 10726 12 11 2265.1100000000 2266.8300000000 1.7200000000 432 3936 2.0000000000 1 1 2265.8400000000 127.3636363636 11 67 127.3636363636 False False 97 53 83 137 92 71 64 58 66 621 59 10727 2286.2700000000 142 10727 65 65 2284.4700000000 2289.8200000000 5.3500000000 438 4067 0.9178082191 58 146 2286.2100000000 981.6219231177 65 100 4042.3538461538 False False 4345 2810 3977 3994 182 6062 5355 6867 3419 3031 4882 8416 6041 3360 1810 4535 3782 7975 98 8611 2291 60 865 6885 4092 5356 2786 3268 2878 8589 3791 5902 1088 6553 7833 6498 1902 2554 3481 7914 8221 8782 3946 1424 3323 3172 4575 705 3474 6244 3161 1965 1040 1912 1713 137 5397 162 2046 2740 8014 2657 5673 827 7305 10728 2291.2900000000 142 10728 59 59 2290.6900000000 2293.3500000000 2.6600000000 438 4062 0.8023255813 46 86 2291.2600000000 2590.7791574955 59 100 781.3220338983 False False 729 315 429 439 819 604 1577 374 338 494 3152 1207 328 213 530 387 1166 1511 201 96 905 390 701 492 374 332 1957 390 695 152 821 1764 979 229 298 360 1482 2779 3365 431 194 348 388 495 356 1263 341 242 115 211 174 973 218 308 1983 474 717 129 3364 10729 2301.7100000000 142 10729 36 35 2300.6100000000 2302.2300000000 1.6200000000 440 4647 0.3392857142 36 112 2301.7300000000 1252.7533490384 35 100 298.0857142857 False False 307 53 62 84 100 536 88 1096 508 57 134 152 142 99 224 67 190 63 109 126 211 100 61 171 932 1251 64 63 498 76 463 776 222 110 1238 10730 2304.2500000000 142 10730 5 5 2303.7100000000 2304.3800000000 0.6700000000 441 10414 1.0000000000 1 1 2304.2500000000 181.0000000000 5 100 181.0000000000 False False 186 198 115 101 305 10731 2341.7800000000 142 10731 5 5 2341.7600000000 2342.0900000000 0.3300000000 457 4621 0.8333333333 13 48 2341.8200000000 645.7475465466 5 100 860.6000000000 False False 1054 799 504 685 1261 10732 2353.3200000000 142 10732 9 9 2351.7800000000 2353.7300000000 1.9500000000 462 5609 0.2142857142 8 28 2352.9600000000 475.8562036215 9 100 257.0000000000 False False 500 67 398 56 272 67 66 333 554 10733 2359.5900000000 142 10733 77 74 2358.3800000000 2360.5400000000 2.1600000000 463 4768 11.5000000000 1 2 2359.5800000000 100.0620610362 74 100 140.5945945945 False False 194 65 70 192 129 100 195 163 83 163 257 83 121 164 208 214 265 199 189 282 136 148 105 130 74 87 60 147 76 232 133 151 59 242 99 106 169 214 91 141 106 170 223 349 131 107 72 123 147 170 118 75 72 104 125 200 81 105 81 128 74 79 170 131 96 159 91 88 210 94 72 296 106 115 10734 2369.2800000000 142 10734 5 5 2369.0600000000 2369.8000000000 0.7400000000 466 4738 0.7195121951 43 82 2369.3500000000 277.0412672459 5 100 434.6000000000 False False 526 413 301 156 777 10735 2382.4100000000 142 10735 8 7 2381.6600000000 2382.9400000000 1.2800000000 471 10413 1.0000000000 1 1 2382.4100000000 97.2857142857 7 67 97.2857142857 False False 68 64 76 83 73 79 238 10736 2408.7600000000 142 10736 5 5 2408.1400000000 2409.1300000000 0.9900000000 481 10418 1.0000000000 1 1 2408.7600000000 572.8000000000 5 100 572.8000000000 False False 819 410 607 457 571 10737 2411.5500000000 142 10737 17 17 2410.9100000000 2412.0300000000 1.1200000000 481 6207 2.0000000000 1 1 2411.5500000000 70.4117647058 17 67 70.4117647058 False False 55 79 60 71 55 55 106 57 59 108 87 62 82 62 71 74 54 10738 2447.5000000000 142 10738 11 5 2445.7500000000 2448.4400000000 2.6900000000 491 10417 1.0000000000 1 1 2447.5000000000 157.6000000000 5 100 157.6000000000 False False 141 141 94 90 322 10739 2458.2300000000 142 10739 5 5 2457.4800000000 2459.2300000000 1.7500000000 492 5572 0.5333333333 10 30 2458.3400000000 812.0608666877 5 100 878.0000000000 False False 1115 893 634 425 1323 10740 2572.0000000000 142 10740 77 69 2570.4700000000 2572.6100000000 2.1400000000 524 4985 1.2500000000 3 4 2571.9900000000 115.9142265721 69 100 144.8260869565 False False 102 147 237 167 466 100 353 358 109 139 195 67 123 167 78 96 231 274 105 204 65 182 129 129 65 111 132 112 112 199 119 81 99 72 71 250 193 237 123 104 131 196 72 59 89 64 73 57 104 80 227 163 72 305 122 176 88 67 164 151 75 313 89 137 81 52 142 275 66 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 10741 2621.2100000000 142 10741 88 88 2619.4500000000 2622.8200000000 3.3700000000 531 5012 0.6558441558 45 154 2621.2200000000 3201.6214955175 88 100 8723.9204545454 False False 7677 7054 4144 10631 7841 12380 12933 12478 10135 1414 13180 9633 11073 8826 11999 4831 5441 12815 14208 10791 8538 4427 13610 12967 14845 951 13726 4775 8307 6194 707 3535 14997 2144 8523 14885 4894 12123 4575 11111 7908 13972 2638 14867 11507 14360 5021 11481 9781 11653 12188 14687 14293 7557 9863 2906 13821 7514 11549 3691 3532 3833 5794 11815 13889 12213 12155 8878 4679 6366 4836 3873 1283 6152 976 9181 14126 2027 9356 8289 6901 13129 4581 12630 2310 13759 11838 2729 10742 2624.4900000000 142 10742 8 8 2623.9800000000 2624.7300000000 0.7500000000 532 8437 0.3500000000 14 20 2624.4900000000 170.7878155277 8 83 9713.1250000000 False False 8658 6527 12101 9256 9870 10235 11237 9821 10743 2668.6600000000 142 10743 6 5 2668.3600000000 2669.2700000000 0.9100000000 546 4943 7.0000000000 1 1 2668.6600000000 99.4000000000 5 50 99.4000000000 False False 65 92 81 140 119 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 10744 2716.5000000000 142 10744 5 5 2716.4500000000 2717.1000000000 0.6500000000 561 4902 0.8550724637 61 138 2716.5000000000 602.6691393191 5 100 599.8000000000 False False 549 410 485 296 1259 10745 2721.9600000000 142 10745 20 18 2721.3100000000 2722.6800000000 1.3700000000 562 4828 0.5172413793 42 87 2722.0400000000 619.9178865882 18 100 238.8333333333 False False 62 53 685 66 82 481 72 364 81 135 139 58 92 68 73 53 478 1257 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 10746 2733.5800000000 142 10746 9 8 2732.9800000000 2733.8000000000 0.8200000000 565 4805 0.3170731707 32 41 2733.5600000000 150.5658366554 8 67 106.0000000000 False False 60 69 167 56 143 167 69 117 10747 2800.0000000000 142 10747 94 94 2799.3800000000 2800.4000000000 1.0200000000 578 5699 0.9534883720 38 43 2800.0000000000 139.8198848951 94 100 342.0531914893 False False 376 288 207 246 93 593 547 493 509 501 176 649 231 527 313 464 437 344 551 600 502 245 404 423 312 345 269 485 158 181 510 240 213 267 119 370 247 197 280 219 594 555 309 330 362 568 245 227 321 247 240 282 328 524 407 625 369 242 281 181 243 392 274 316 154 400 320 137 319 425 570 362 201 332 246 254 307 321 131 248 285 348 369 540 567 316 353 279 212 206 181 562 362 253 10748 2807.0000000000 142 10748 6 5 2806.6900000000 2807.3300000000 0.6400000000 579 5280 13.0000000000 2 2 2807.1400000000 100.0000000000 5 100 161.4000000000 False False 212 90 75 117 313 10749 2832.8100000000 142 10749 5 5 2832.5500000000 2833.3600000000 0.8100000000 585 5158 0.8395061728 57 162 2833.0900000000 1043.3108067025 5 100 1582.8000000000 False False 1596 837 1221 847 3413 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 10750 2866.1900000000 142 10750 5 5 2865.6200000000 2866.4600000000 0.8400000000 593 5203 0.7200000000 68 75 2866.2700000000 156.6222395060 5 100 185.4000000000 False False 169 104 152 97 405 10751 3085.2700000000 142 10751 11 11 3084.1600000000 3086.1600000000 2.0000000000 638 10416 1.0000000000 1 1 3085.2700000000 66.6363636363 11 50 66.6363636363 False False 56 70 54 52 65 141 50 60 59 56 70 10752 3095.6700000000 142 10752 5 5 3095.0300000000 3096.4200000000 1.3900000000 641 5130 5.0000000000 1 1 3095.6700000000 109.2000000000 5 100 109.2000000000 False False 127 72 75 79 193 10753 3200.0000000000 142 10753 86 86 3198.9200000000 3201.0900000000 2.1700000000 663 5659 6.0000000000 1 1 3200.0000000000 187.8255813953 86 100 187.8255813953 False False 298 77 65 68 498 232 163 201 392 438 162 172 217 257 163 167 187 341 285 196 323 266 115 260 82 283 357 127 137 77 101 242 80 72 110 140 440 381 180 100 379 176 106 124 67 100 115 169 283 204 458 121 109 180 156 173 241 80 136 59 139 127 115 160 128 250 185 87 149 134 122 140 110 78 67 244 102 310 378 174 145 120 99 438 196 68 10754 3345.7600000000 142 10754 35 29 3344.0600000000 3348.2300000000 4.1700000000 697 5133 0.4736842105 5 38 3345.5100000000 482.9920303493 29 100 176.1034482758 False False 101 118 100 517 174 123 78 96 265 125 124 280 117 85 108 64 124 251 287 90 120 167 77 203 887 73 98 194 61 10755 3599.8100000000 142 10755 75 62 3598.8400000000 3601.2300000000 2.3900000000 769 5682 3.0000000000 1 2 3599.8100000000 227.4415933967 62 83 169.0806451612 False False 261 152 560 133 82 492 247 111 67 213 111 89 78 65 193 214 131 284 264 333 211 257 76 114 58 167 108 461 270 75 87 56 505 138 62 79 80 109 167 169 497 77 95 68 120 260 64 73 59 62 107 125 100 88 56 205 218 306 100 57 255 162 10756 984.1200000000 143 10756 24 24 983.3300000000 985.5500000000 2.2200000000 1 7062 1.0000000000 4 7 984.1200000000 186.0181733208 24 67 550.6666666666 False False 316 1231 352 623 387 88 377 438 338 94 359 549 480 281 451 575 483 293 444 414 1328 2318 256 741 10757 999.9100000000 143 10757 94 94 999.6600000000 1000.2500000000 0.5900000000 6 10264 1.0000000000 1 1 999.9100000000 325.0531914893 94 100 325.0531914893 False False 282 362 283 300 340 455 501 430 464 369 292 333 288 476 267 412 509 245 446 376 332 311 328 355 420 334 214 381 309 301 236 282 276 350 293 285 346 201 315 207 352 380 210 255 248 395 263 361 358 330 216 298 266 348 334 376 364 210 229 299 302 392 333 424 293 405 284 287 287 425 529 254 357 220 249 277 216 410 280 268 273 311 357 468 364 254 300 292 216 320 260 361 370 319 10758 1030.6600000000 143 10758 33 29 1029.8000000000 1031.4900000000 1.6900000000 15 7793 0.5000000000 1 6 1030.6200000000 132.9622211182 29 60 74.5517241379 False False 65 75 81 58 91 59 84 79 65 65 70 67 63 60 67 62 67 63 66 59 97 67 54 88 181 73 87 79 70 10759 1044.9900000000 143 10759 75 73 1044.2700000000 1045.8700000000 1.6000000000 20 6073 3.0000000000 1 1 1044.9900000000 342.3150684931 73 100 342.3150684931 False False 463 458 248 61 729 380 817 139 65 276 745 167 309 155 100 1065 213 528 400 164 67 218 135 178 562 318 312 324 60 223 68 533 118 162 312 1001 583 113 89 735 766 290 114 117 150 166 793 69 142 58 239 576 324 478 79 509 298 339 144 475 967 583 1161 351 69 1100 90 205 230 86 122 178 128 10760 1053.2600000000 143 10760 78 66 1050.1100000000 1055.7500000000 5.6400000000 20 10270 1.0000000000 1 1 1053.2600000000 90.4696969696 66 100 90.4696969696 False False 72 73 63 88 121 106 128 82 119 75 107 65 128 98 82 128 86 105 58 96 113 108 111 114 57 93 108 63 84 139 82 72 79 101 64 91 59 64 96 120 142 64 82 69 82 91 76 90 103 131 96 76 73 59 111 141 108 96 62 66 79 63 52 65 134 62 10761 1061.5000000000 143 10761 37 31 1059.7500000000 1063.4000000000 3.6500000000 21 48 22.0000000000 1 1 1061.5000000000 1711.3225806451 31 100 1711.3225806451 False False 90 68 93 74 9715 61 69 89 65 64 61 60 93 97 66 10316 10097 68 87 84 72 69 53 61 67 7316 75 86 13648 89 98 10762 1103.6400000000 143 10762 24 23 1103.0300000000 1104.3400000000 1.3100000000 30 10268 1.0000000000 1 1 1103.6400000000 66.2173913043 23 67 66.2173913043 False False 55 68 61 59 54 58 65 71 71 51 50 63 91 73 64 54 61 77 58 89 52 83 95 10763 1127.5100000000 143 10763 6 6 1126.9900000000 1127.7600000000 0.7700000000 35 10269 1.0000000000 1 1 1127.5100000000 89.0000000000 6 20 89.0000000000 False False 57 104 199 64 59 51 10764 1146.1800000000 143 10764 39 37 1145.4500000000 1146.8600000000 1.4100000000 40 10266 1.0000000000 1 1 1146.1800000000 101.7027027027 37 100 101.7027027027 False False 77 82 154 145 130 163 65 129 95 135 71 62 70 223 86 57 66 178 155 62 62 50 207 50 70 67 52 88 82 97 58 71 65 119 152 136 132 10765 1149.2300000000 143 10765 25 16 1148.0500000000 1150.4400000000 2.3900000000 40 10267 1.0000000000 1 1 1149.2300000000 107.6875000000 16 100 107.6875000000 False False 59 91 418 72 90 168 132 64 66 55 61 76 55 70 159 87 10766 1157.9700000000 143 10766 9 8 1157.2300000000 1158.3700000000 1.1400000000 41 10265 1.0000000000 1 1 1157.9700000000 67.7500000000 8 50 67.7500000000 False False 60 82 59 63 63 86 65 64 10767 1178.2300000000 143 10767 36 32 1176.9100000000 1179.3700000000 2.4600000000 49 114 0.7333333333 17 30 1178.2800000000 1340.7204824169 32 100 753.5937500000 False False 1360 96 821 1426 166 1248 484 147 243 909 1058 1092 889 138 1613 1483 1361 1237 951 97 1391 1006 536 386 96 1028 1522 80 195 640 296 120 10768 1188.2700000000 143 10768 14 14 1186.7700000000 1189.3600000000 2.5900000000 51 10263 1.0000000000 1 1 1188.2700000000 62.1428571428 14 50 62.1428571428 False False 63 78 64 51 63 64 60 56 61 79 59 64 53 55 10769 1192.3500000000 143 10769 17 17 1191.6200000000 1192.7400000000 1.1200000000 52 161 0.4166666666 4 12 1192.3400000000 500.3843152855 17 50 246.8823529411 False False 283 209 107 703 68 168 198 256 347 221 186 340 268 311 318 114 100 10770 1197.6600000000 143 10770 95 93 1196.9100000000 1198.9200000000 2.0100000000 53 140 2.1428571428 1 7 1197.6200000000 2036.3772647969 93 100 6550.6881720430 False False 9901 12316 10214 2217 1291 19165 252 13576 15358 424 4162 1635 1882 11855 2857 10530 6236 1368 2547 11150 7464 12922 6004 14110 4374 227 4991 4774 312 6325 349 15344 4956 6944 8395 9627 6265 15492 11469 6889 11723 2496 6916 5741 5772 4761 81 10323 14095 1744 65 1849 6638 3353 3583 13563 7957 9815 90 2516 9469 3426 7741 5935 7978 10029 54 363 1408 12011 3503 61 12904 9790 17968 9294 6942 4347 15688 240 11650 97 563 18073 159 7369 2056 6906 3836 6752 1623 1846 9883 10771 1200.8400000000 143 10771 33 30 1200.0000000000 1201.5400000000 1.5400000000 53 10262 1.0000000000 1 1 1200.8400000000 83.6000000000 30 100 83.6000000000 False False 59 129 82 78 121 88 56 64 94 71 72 154 72 57 83 78 99 74 79 62 107 77 72 63 80 87 71 142 62 75 10772 1217.5800000000 143 10772 13 9 1216.5400000000 1218.2400000000 1.7000000000 57 10261 1.0000000000 1 1 1217.5800000000 65.2222222222 9 33 65.2222222222 False False 78 73 64 52 77 61 64 63 55 10773 1223.1600000000 143 10773 6 6 1222.4300000000 1223.8700000000 1.4400000000 60 10260 1.0000000000 1 1 1223.1600000000 61.8333333333 6 67 61.8333333333 False False 58 67 56 61 66 63 10774 1229.5400000000 143 10774 6 6 1229.1500000000 1229.7900000000 0.6400000000 64 6847 4.0000000000 1 1 1229.5400000000 658.0000000000 6 100 658.0000000000 False False 957 61 580 824 305 1221 10775 1253.5600000000 143 10775 80 72 1252.8600000000 1254.4500000000 1.5900000000 71 215 4.5000000000 2 2 1253.5300000000 100.0000000000 72 100 257.2500000000 False False 120 69 338 309 129 252 231 108 468 593 279 141 281 73 411 495 147 192 90 291 315 390 729 54 193 66 331 109 231 76 221 66 549 55 401 337 773 625 76 196 317 487 707 394 458 76 230 320 173 427 62 68 190 359 169 180 67 85 82 100 122 250 139 152 115 342 92 493 69 545 373 69 10776 1259.3400000000 143 10776 97 94 1258.7500000000 1259.7700000000 1.0200000000 72 5981 2.0000000000 3 4 1259.3400000000 109.2742056537 94 100 197.5319148936 False False 174 162 149 154 147 278 187 227 234 718 95 209 104 255 130 259 216 177 159 254 206 178 149 234 180 192 375 207 176 103 236 607 193 201 124 197 109 142 132 164 239 237 106 194 151 223 130 153 206 150 138 140 114 181 212 199 194 134 171 133 67 221 123 240 169 191 208 144 97 183 236 137 140 197 165 152 187 284 149 217 422 215 173 824 269 96 178 166 146 142 138 225 132 137 10777 1263.2000000000 143 10777 33 27 1262.6100000000 1264.0600000000 1.4500000000 73 5352 0.2800000000 5 25 1263.2800000000 159.2220876815 27 100 100.8148148148 False False 89 55 134 63 170 57 51 149 182 98 69 65 141 184 75 165 79 75 101 134 55 64 114 92 68 75 118 10778 1267.3000000000 143 10778 11 11 1266.8800000000 1267.8200000000 0.9400000000 75 247 0.8333333333 12 18 1267.1400000000 225.6687221364 11 100 202.3636363636 False False 310 94 201 158 85 102 596 132 65 200 283 10779 1274.9200000000 143 10779 5 5 1274.7300000000 1275.0800000000 0.3500000000 77 227 2.5000000000 2 2 1275.1600000000 100.0000000000 5 100 143.8000000000 False False 182 130 93 142 172 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 10780 1292.8300000000 143 10780 27 26 1292.3100000000 1293.5700000000 1.2600000000 84 6012 0.5000000000 2 18 1292.7900000000 6743.0550559581 26 67 1820.1923076923 False False 5006 156 4423 2913 577 185 135 210 92 247 4686 134 145 7826 676 1660 1604 12521 1236 137 73 69 98 381 84 2051 10781 1296.2100000000 143 10781 75 71 1295.6100000000 1297.3600000000 1.7500000000 85 332 1.0000000000 2 2 1296.2400000000 100.0000000000 71 100 6586.6338028169 False False 215 30323 2009 101 730 3162 756 14729 28215 5718 76 745 79 272 25593 9400 216 207 4292 4847 25094 322 17374 131 535 386 25183 94 163 18848 144 3136 157 33137 127 13951 22837 19645 14020 75 1672 59 17144 21252 9267 8801 137 2635 22805 157 22678 118 1102 1292 119 1761 74 61 101 172 1291 715 84 715 140 7391 189 12208 4256 1946 265 10782 1300.7000000000 143 10782 50 49 1300.1700000000 1301.1700000000 1.0000000000 89 378 2.0000000000 1 1 1300.7000000000 180.4489795918 49 100 180.4489795918 False False 156 187 300 201 449 375 222 237 89 156 225 194 115 66 252 258 155 255 146 93 180 131 173 71 225 160 124 137 54 84 369 81 195 139 176 196 466 202 135 167 161 152 105 288 140 103 73 112 112 10783 1302.0500000000 143 10783 5 5 1301.9800000000 1302.1400000000 0.1600000000 89 349 0.3684210526 12 19 1301.9800000000 100.0000000000 5 100 254.4000000000 False False 396 243 181 187 265 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 10784 1309.8600000000 143 10784 83 82 1309.3400000000 1310.6000000000 1.2600000000 90 280 1.7500000000 1 4 1309.8600000000 116.3402580509 82 100 178.6829268292 False False 265 264 191 195 78 262 92 214 348 174 143 54 139 106 339 350 139 101 243 368 119 160 126 90 164 282 159 135 229 129 200 403 103 191 152 179 71 294 99 97 102 65 117 196 65 132 90 113 103 219 72 214 188 334 209 258 149 125 279 96 358 89 200 258 265 225 103 154 297 80 270 126 216 330 218 89 186 57 66 81 126 285 10785 1316.9900000000 143 10785 101 92 1316.4000000000 1317.5900000000 1.1900000000 93 10256 1.0000000000 1 1 1316.9900000000 152.3260869565 92 100 152.3260869565 False False 168 175 102 119 81 220 197 204 228 199 126 203 97 225 143 232 221 164 207 243 119 130 174 114 186 166 109 135 123 103 188 120 103 122 110 131 131 116 181 95 211 227 106 170 168 184 92 142 163 128 108 122 198 150 199 182 60 112 82 143 149 147 193 98 202 164 99 210 260 122 132 138 92 124 170 185 107 123 129 124 185 231 222 146 186 104 204 91 70 225 105 120 10786 1320.3900000000 143 10786 83 74 1319.9400000000 1321.5200000000 1.5800000000 95 304 1.0000000000 2 2 1320.3200000000 100.0000000000 74 100 141.9189189189 False False 109 65 193 142 141 125 240 208 60 198 328 136 99 187 241 242 204 124 159 204 216 193 58 266 136 93 86 117 102 198 106 133 79 177 105 82 331 140 165 75 171 303 123 149 67 137 94 173 183 228 179 78 88 163 148 108 111 128 66 72 60 63 87 83 105 142 116 51 131 128 143 134 81 146 10787 1335.5400000000 143 10787 5 5 1335.4100000000 1335.6200000000 0.2100000000 103 427 39.0000000000 1 1 1335.5400000000 332.2000000000 5 100 332.2000000000 False False 498 320 314 146 383 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 10788 1346.4000000000 143 10788 88 88 1345.8200000000 1347.4500000000 1.6300000000 110 383 0.5833333333 3 12 1346.3400000000 490.3452243001 88 100 1355.6477272727 False False 953 2145 4085 1312 2751 3956 246 622 3613 1113 811 934 414 1333 3058 1162 1318 715 579 1335 1541 985 498 404 905 896 721 2964 434 2221 897 903 1295 549 2596 1043 856 509 1260 1510 1501 651 861 1528 337 285 1090 604 3133 916 1510 400 804 1616 756 1420 1068 1175 1152 789 5738 704 1944 259 2396 1219 3528 6655 1966 1290 1143 1006 952 1057 1057 850 355 902 1388 382 1218 404 802 477 578 629 2089 1271 10789 1351.0000000000 143 10789 6 6 1350.7500000000 1351.3900000000 0.6400000000 111 10253 1.0000000000 1 1 1351.0000000000 71.8333333333 6 50 71.8333333333 False False 67 64 113 61 67 59 10790 1361.6800000000 143 10790 46 42 1360.7900000000 1362.0500000000 1.2600000000 116 10254 1.0000000000 1 2 1361.7200000000 100.0000000000 42 100 141.6904761904 False False 211 233 72 99 163 216 65 145 243 63 98 201 97 154 311 111 139 176 157 144 136 95 146 80 293 62 65 159 67 72 235 168 240 111 93 110 157 119 77 178 117 73 10791 1364.9600000000 143 10791 23 23 1364.5000000000 1365.2600000000 0.7600000000 117 10255 1.0000000000 1 1 1364.9600000000 84.0869565217 23 100 84.0869565217 False False 56 85 70 79 102 72 62 59 99 107 102 60 104 70 60 108 114 85 71 67 92 71 139 10792 1369.0400000000 143 10792 91 77 1368.3700000000 1370.8600000000 2.4900000000 118 5311 2.0000000000 1 1 1369.0400000000 178.6753246753 77 100 178.6753246753 False False 61 75 90 135 121 181 259 182 140 897 145 479 86 69 105 127 286 141 108 65 145 161 234 76 250 76 97 96 115 202 71 80 170 67 84 52 432 56 220 72 267 270 206 137 190 104 266 158 1078 73 63 66 119 92 169 63 90 68 258 136 135 72 94 187 55 134 80 146 554 109 77 93 351 114 484 603 89 10793 1387.6100000000 143 10793 11 11 1386.9300000000 1387.8400000000 0.9100000000 124 10259 1.0000000000 1 1 1387.6100000000 66.3636363636 11 50 66.3636363636 False False 59 54 69 80 62 74 66 58 55 60 93 10794 1391.1200000000 143 10794 78 72 1390.0900000000 1391.7500000000 1.6600000000 125 480 0.4545454545 2 11 1391.1200000000 441.4163239103 72 100 172.6111111111 False False 128 245 82 171 69 130 141 195 155 102 93 302 357 173 123 215 442 155 217 127 108 80 134 341 67 187 164 476 93 115 198 248 164 345 91 126 136 247 92 192 128 79 148 151 105 292 122 122 431 79 106 123 286 71 243 83 104 232 165 111 222 197 178 60 260 387 93 148 124 114 133 105 10795 1406.4200000000 143 10795 67 63 1405.9300000000 1407.1800000000 1.2500000000 130 448 0.6363636363 9 11 1406.4400000000 115.6365436693 63 100 170.0000000000 False False 87 189 105 263 128 197 135 178 676 95 79 122 211 533 176 75 252 69 223 297 148 203 121 296 168 189 97 89 88 510 191 256 278 112 139 123 242 152 187 235 98 92 214 174 277 101 165 134 94 116 134 148 58 62 65 57 63 115 152 86 79 155 157 10796 1411.8700000000 143 10796 75 71 1411.4300000000 1412.4600000000 1.0300000000 132 531 3.0000000000 1 2 1411.8400000000 356.3592411799 71 100 177.0000000000 False False 140 291 102 127 79 127 165 143 219 72 116 284 102 268 105 137 126 409 219 211 128 185 179 355 73 172 126 448 148 133 231 220 214 284 77 143 168 253 170 179 141 80 216 149 151 306 73 128 371 152 89 113 238 95 214 97 111 216 228 112 190 212 198 183 324 158 148 200 137 110 99 10797 1419.1700000000 143 10797 37 33 1418.5600000000 1419.5700000000 1.0100000000 135 10257 1.0000000000 1 1 1419.1700000000 92.2424242424 33 50 92.2424242424 False False 61 82 121 311 116 109 104 103 98 62 75 88 83 60 66 108 70 96 76 59 76 87 92 97 53 114 94 57 108 83 73 59 103 10798 1422.1400000000 143 10798 56 45 1421.2400000000 1423.0500000000 1.8100000000 136 10258 1.0000000000 1 1 1422.1400000000 82.2222222222 45 100 82.2222222222 False False 57 97 90 95 89 56 63 63 67 62 104 70 95 87 65 123 78 76 101 93 160 67 56 161 59 72 85 68 108 67 83 62 58 103 61 133 85 80 61 65 120 81 62 56 56 10799 1445.8300000000 143 10799 5 5 1445.2800000000 1445.9200000000 0.6400000000 144 499 5.1666666666 6 6 1445.7000000000 100.0000000000 5 100 345.4000000000 False False 183 153 71 1157 163 10800 1452.6000000000 143 10800 13 11 1452.1400000000 1452.8400000000 0.7000000000 147 10248 1.0000000000 1 1 1452.6000000000 75.7272727272 11 67 75.7272727272 False False 77 73 50 66 66 90 71 57 125 57 101 10801 1455.2300000000 143 10801 20 19 1454.5200000000 1456.2600000000 1.7400000000 149 10247 1.0000000000 1 1 1455.2300000000 75.2105263157 19 80 75.2105263157 False False 71 115 62 97 115 74 51 72 74 58 61 59 69 86 118 67 63 58 59 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 10802 1462.6800000000 143 10802 88 88 1462.2900000000 1464.1100000000 1.8200000000 150 549 0.8225806451 14 62 1462.7000000000 28770.7715541030 88 100 6661.5227272727 False False 1122 3306 38817 13879 13759 44807 404 3048 44864 574 3418 8844 314 1873 20823 471 9143 11556 606 1326 6811 1246 2652 3905 22897 385 4005 5820 226 12631 408 1524 12988 264 8967 9898 796 1456 3833 20213 3845 9672 829 11551 4729 2862 1000 2193 11395 7936 5236 437 443 4853 1232 289 9621 7425 11049 971 19803 740 3970 313 16494 1814 16283 31585 4279 2487 1234 1311 172 2408 416 1291 404 647 1888 298 3889 557 976 2487 956 566 27141 358 10803 1466.2200000000 143 10803 43 41 1465.7500000000 1466.5600000000 0.8100000000 151 537 3.0000000000 1 1 1466.2200000000 184.0000000000 41 100 184.0000000000 False False 220 244 131 157 136 187 171 112 60 181 123 467 149 174 153 81 139 201 70 199 161 69 126 102 84 108 151 194 291 74 320 245 207 101 76 1016 211 223 60 144 226 10804 1470.2800000000 143 10804 6 5 1470.1400000000 1470.6100000000 0.4700000000 153 10245 1.0000000000 1 1 1470.2800000000 66.4000000000 5 50 66.4000000000 False False 70 67 57 66 72 10805 1477.3400000000 143 10805 88 88 1476.7000000000 1478.3400000000 1.6400000000 156 736 0.8803418803 13 117 1477.3100000000 5787.2342272449 88 100 14352.6022727273 False False 31497 18982 17965 9081 3749 35154 826 18633 27080 6105 11700 4334 2664 41018 3727 17156 16464 4400 9567 38557 18361 30318 12315 11704 6079 3953 12590 18064 972 15007 3854 19464 10239 9190 23718 11959 27549 17738 13410 7682 17293 4753 19727 8544 13666 6545 31253 14462 2368 4614 21000 10458 8367 17264 10529 9855 5669 17699 6896 12210 12614 15308 17640 882 3791 43303 5613 25955 15080 23397 22549 26123 6793 26413 4120 32142 1033 6335 35561 561 20028 7830 27135 10500 15884 5295 4067 11080 10806 1482.8600000000 143 10806 5 5 1482.6600000000 1482.9700000000 0.3100000000 158 795 0.7058823529 21 34 1482.7800000000 369.0588492271 5 100 459.8000000000 False False 526 453 310 423 587 10807 1486.5700000000 143 10807 61 54 1485.2500000000 1487.3000000000 2.0500000000 159 10246 1.0000000000 1 2 1486.5700000000 104.6092801788 54 100 228.5185185185 False False 321 445 100 79 98 62 116 59 197 314 60 172 308 127 102 207 68 558 74 216 257 781 379 281 103 508 175 164 186 152 391 70 135 151 519 87 180 271 183 136 398 263 133 544 252 189 202 193 287 113 368 86 400 120 10808 1493.9600000000 143 10808 85 81 1493.5800000000 1494.4800000000 0.9000000000 161 10251 1.0000000000 1 1 1493.9600000000 202.3580246913 81 100 202.3580246913 False False 105 204 137 144 77 200 527 151 197 282 172 76 238 112 688 104 141 124 142 119 194 165 127 291 319 65 313 131 411 323 101 376 64 133 167 436 225 280 128 315 397 270 204 145 80 113 390 125 124 225 119 363 121 99 138 380 114 54 259 655 84 161 84 176 222 88 84 182 362 144 84 363 128 195 74 71 238 100 107 80 485 10809 1499.9100000000 143 10809 15 14 1499.1300000000 1500.3300000000 1.2000000000 162 10250 1.0000000000 1 1 1499.9100000000 64.5000000000 14 50 64.5000000000 False False 76 79 68 58 52 53 78 69 69 61 57 61 66 56 10810 1502.4700000000 143 10810 15 15 1501.9400000000 1502.9300000000 0.9900000000 162 10252 1.0000000000 1 1 1502.4700000000 249.1333333333 15 100 249.1333333333 False False 231 293 112 356 249 176 159 149 266 178 285 618 122 283 260 10811 1509.3800000000 143 10811 17 17 1509.1100000000 1509.8300000000 0.7200000000 165 627 0.5384615384 22 26 1509.3400000000 204.5704430489 17 100 173.0588235294 False False 99 167 165 328 88 57 186 174 207 233 98 158 217 259 114 223 169 10812 1514.6100000000 143 10812 75 71 1513.5800000000 1515.5800000000 2.0000000000 166 674 24.0000000000 1 1 1514.6100000000 350.6760563380 71 100 350.6760563380 False False 604 714 129 249 234 160 113 628 110 190 153 292 496 144 163 310 557 243 184 69 422 516 115 1030 91 138 432 513 1440 712 532 190 902 345 291 374 251 459 64 213 132 246 208 136 123 867 166 374 456 320 108 198 765 88 396 202 999 439 280 292 347 116 527 196 215 658 189 693 158 153 79 10813 1524.1900000000 143 10813 88 88 1523.8500000000 1525.0100000000 1.1600000000 170 688 0.7391304347 2 23 1524.5600000000 20931.1782940074 88 100 2263.6363636363 False False 1538 1023 1502 395 1313 1942 946 682 1036 42157 1981 430 444 1721 460 1242 787 223 1620 785 698 2152 937 2259 982 19765 3161 331 629 814 15940 1172 1060 847 718 1248 508 1821 213 1085 1076 908 170 507 2557 493 1124 1933 552 208 1185 1591 1434 469 848 279 329 224 845 345 1154 260 356 619 451 2733 1919 722 961 559 1125 223 151 1177 12016 684 542 30268 556 383 271 570 860 1032 199 929 1607 1229 10814 1528.1600000000 143 10814 83 83 1527.7100000000 1528.8100000000 1.1000000000 171 881 4.0000000000 1 1 1528.1600000000 843.7108433734 83 100 843.7108433734 False False 1023 1304 530 719 339 1131 997 947 1378 680 697 429 743 483 867 809 580 713 1432 1170 454 803 661 1268 1072 838 719 475 716 1263 898 958 1071 781 668 913 1844 1305 774 449 1332 1190 705 677 701 292 569 1261 510 657 1098 511 1018 586 1231 720 912 659 529 1322 394 484 1530 315 1272 1187 958 813 860 795 1372 1150 410 1578 479 787 477 647 623 425 663 445 983 10815 1533.8500000000 143 10815 9 8 1533.0200000000 1534.7200000000 1.7000000000 172 10249 1.0000000000 1 1 1533.8500000000 226.8750000000 8 100 226.8750000000 False False 71 164 770 155 64 346 163 82 10816 1538.8800000000 143 10816 73 67 1538.3500000000 1539.8700000000 1.5200000000 174 5444 2.0000000000 1 1 1538.8800000000 109.2835820895 67 100 109.2835820895 False False 72 89 71 106 68 65 230 130 90 97 111 85 75 86 71 138 100 88 120 85 188 122 79 119 71 147 88 142 56 92 86 195 82 134 151 140 103 75 73 98 132 124 105 102 109 73 61 104 94 86 327 125 135 74 61 85 81 79 172 96 197 72 114 116 135 79 166 10817 1545.2000000000 143 10817 89 88 1544.8500000000 1545.5200000000 0.6700000000 179 892 1.0000000000 16 32 1545.1800000000 238.2383074553 88 100 619.2272727272 False False 832 876 357 596 255 609 160 631 897 2498 256 444 273 377 351 663 620 492 529 1023 866 199 520 483 558 2012 403 755 88 378 1318 858 794 504 601 520 536 491 529 832 700 469 249 726 349 158 403 596 136 386 393 452 463 566 267 456 389 703 563 379 558 376 754 77 285 1531 201 955 1008 707 871 587 230 1650 1694 1069 200 2557 1243 138 351 324 558 245 232 461 311 532 10818 1554.1000000000 143 10818 95 88 1551.3800000000 1554.4900000000 3.1100000000 184 10241 1.0000000000 1 1 1554.1000000000 499.2159090909 88 100 499.2159090909 False False 324 458 235 858 322 233 102 482 398 354 702 901 388 481 187 868 527 1074 749 597 451 301 682 376 416 423 583 366 425 436 167 221 841 485 563 362 576 387 251 786 463 508 450 1273 350 371 555 671 333 501 1197 593 712 306 512 421 511 214 716 743 521 452 596 228 329 420 351 406 694 431 438 878 284 552 287 365 274 289 546 228 125 795 459 986 343 863 220 833 10819 1562.9700000000 143 10819 57 57 1562.5400000000 1563.4800000000 0.9400000000 187 6704 4.0000000000 1 1 1562.9700000000 254.3508771929 57 100 254.3508771929 False False 522 127 254 297 809 227 334 78 135 249 468 289 216 125 180 138 98 185 442 172 110 81 312 368 76 118 226 119 125 370 86 96 159 191 420 187 355 864 107 70 300 72 195 326 266 1041 389 84 234 143 102 93 210 194 276 180 608 10820 1568.0400000000 143 10820 69 69 1567.5800000000 1568.3100000000 0.7300000000 189 837 0.4375000000 3 16 1568.0400000000 736.8095009560 69 100 548.5507246376 False False 1200 55 281 73 173 1146 214 361 870 92 328 1132 1726 144 99 644 1648 139 676 100 145 1072 137 554 124 151 1448 123 68 974 91 82 74 481 53 1255 634 525 99 1313 525 378 69 1261 74 103 1144 113 66 64 631 2186 247 390 101 621 951 331 1592 696 238 617 54 517 1060 579 408 672 1658 10821 1571.5800000000 143 10821 88 88 1570.5500000000 1572.1000000000 1.5500000000 191 1083 45.0000000000 1 1 1571.5800000000 2469.0568181818 88 100 2469.0568181818 False False 1304 1896 3821 2019 4189 5237 591 4409 7901 1671 2712 2212 4374 1052 3621 168 803 1963 9082 3178 1812 1027 4554 4244 3077 898 4100 1246 308 2368 998 1135 3285 363 1113 3460 1350 1685 1138 4529 1554 2955 643 2532 4154 2946 659 3176 4750 1695 4221 7567 5930 1534 1709 308 1594 1721 2338 346 2189 599 1309 519 4566 4185 2835 4620 1268 1130 1241 684 187 1879 843 3083 325 1520 2063 281 1473 6145 1957 1939 581 7143 5234 254 10822 1576.5100000000 143 10822 9 6 1576.1300000000 1577.2800000000 1.1500000000 193 10242 1.0000000000 1 1 1576.5100000000 90.3333333333 6 50 90.3333333333 False False 75 75 97 94 71 130 10823 1580.4200000000 143 10823 6 5 1580.2400000000 1580.5800000000 0.3400000000 195 10243 1.0000000000 1 1 1580.4200000000 178.6000000000 5 100 178.6000000000 False False 89 279 164 223 138 10824 1583.5800000000 143 10824 44 44 1583.3600000000 1584.2800000000 0.9200000000 197 1024 0.9130434782 4 23 1583.6100000000 1546.2630831480 44 100 2138.2045454545 False False 3106 616 676 549 124 3324 3631 1411 334 2171 5042 1171 1450 4239 4148 210 2142 2183 648 5464 2614 4059 6800 3526 310 206 2880 3940 3231 5223 543 3059 3686 291 540 637 83 777 76 165 2192 2490 3054 1060 a6d1946c-187d-4b00-aca7-7d9430cf6331 NA160001 (classified unknown) A160001 101 C16H38O6Si4 True False False 1 10825 1588.2200000000 143 10825 54 49 1587.7900000000 1589.2200000000 1.4300000000 200 8093 0.2857142857 6 7 1588.1400000000 100.0000000000 49 100 139.4489795918 False False 112 147 98 182 85 166 202 151 89 130 101 92 217 207 101 149 198 180 90 95 51 84 89 200 204 162 104 229 195 161 89 96 99 103 210 87 157 112 95 147 170 123 204 173 170 100 234 108 85 10826 1594.5500000000 143 10826 25 21 1593.1800000000 1595.7700000000 2.5900000000 204 7760 2.0000000000 1 1 1594.5500000000 77.5714285714 21 83 77.5714285714 False False 56 76 87 72 95 99 85 67 57 60 57 55 67 62 59 76 72 97 121 129 80 10827 1599.3200000000 143 10827 6 5 1598.6200000000 1599.8900000000 1.2700000000 206 10244 1.0000000000 1 1 1599.3200000000 62.0000000000 5 33 62.0000000000 False False 55 65 65 67 58 10828 1601.7900000000 143 10828 87 82 1600.8700000000 1604.3000000000 3.4300000000 206 940 0.8000000000 2 10 1601.6900000000 3758.2146737389 82 100 1245.9512195122 False False 574 392 137 278 133 461 295 882 96 1059 3989 4086 1311 264 82 129 63 5156 580 482 572 554 1718 4184 825 6130 201 100 599 329 1721 393 2084 308 1031 278 7518 399 1139 404 2407 7032 3717 587 353 168 192 6074 3298 6479 430 600 253 260 434 325 64 171 344 481 175 1789 273 116 356 328 110 510 214 724 654 1087 991 351 345 2046 343 3012 266 3425 322 126 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 10829 1608.3800000000 143 10829 5 5 1607.7300000000 1608.4600000000 0.7300000000 208 915 0.7000000000 3 20 1608.3000000000 689.6018795529 5 100 1492.8000000000 False False 2115 2936 1136 690 587 10830 1613.0800000000 143 10830 64 60 1611.8300000000 1615.2600000000 3.4300000000 210 1005 10.0000000000 1 2 1612.8800000000 478.0268686937 60 100 404.0833333333 False False 905 92 108 201 326 62 1069 207 105 206 54 1749 1314 134 177 399 453 81 119 224 162 155 341 646 104 299 336 100 418 603 516 150 55 431 1435 1400 94 99 164 87 208 175 183 1627 69 78 59 132 231 1198 123 124 88 1152 803 400 88 1685 54 188 10831 1619.5600000000 143 10831 82 60 1618.5900000000 1620.7900000000 2.2000000000 215 7761 0.6666666666 1 3 1619.2700000000 431.2571540122 60 100 145.2500000000 False False 85 74 154 130 114 85 149 206 213 115 70 139 318 145 74 68 141 150 253 302 86 73 65 177 108 133 110 139 58 370 104 133 75 252 270 161 79 106 144 320 229 261 65 67 203 176 74 63 152 78 63 102 79 93 84 112 156 199 150 361 10832 1628.9700000000 143 10832 55 54 1628.5000000000 1629.9900000000 1.4900000000 220 1293 51.0000000000 1 2 1629.3200000000 449.1775346104 54 100 10966.5925925926 False False 17521 386 146 4050 3562 314 24669 26503 15003 3580 33896 29254 10689 728 2738 32025 1848 352 864 3040 14169 1280 6481 36047 20041 8922 1552 76 35908 26107 24486 700 3415 3108 404 2809 38240 102 377 2475 662 9784 1961 2435 29010 1821 1049 1866 24885 16326 14765 7118 37677 4970 10833 1635.5600000000 143 10833 45 37 1633.2800000000 1636.2300000000 2.9500000000 222 10235 1.0000000000 1 1 1635.5600000000 156.3243243243 37 100 156.3243243243 False False 92 58 62 578 193 124 58 100 72 80 83 115 416 119 69 578 92 109 64 221 111 75 200 141 85 113 60 81 64 85 74 60 308 800 72 97 75 10834 1642.0600000000 143 10834 5 5 1641.3700000000 1642.0800000000 0.7100000000 227 10234 1.0000000000 1 1 1642.0600000000 63.6000000000 5 67 63.6000000000 False False 74 70 63 52 59 10835 1645.4400000000 143 10835 87 86 1645.1000000000 1645.7600000000 0.6600000000 228 1345 0.9473684210 4 19 1645.4300000000 641.8876645837 86 100 1482.4651162790 False False 1241 1164 245 5242 366 204 90 772 227 672 2227 2155 6169 1017 656 1004 2690 3278 809 978 1051 948 639 3824 155 1930 1132 181 264 183 571 2047 1708 3550 873 842 966 2350 567 2637 824 5285 1892 2139 628 559 668 8436 2396 2473 1986 1760 969 68 7915 680 9155 71 238 461 783 160 635 920 685 444 1510 811 511 958 73 488 153 1098 80 393 455 100 771 2930 1172 1301 796 2827 1055 156 10836 1654.4800000000 143 10836 19 18 1654.1900000000 1655.0000000000 0.8100000000 232 10237 1.0000000000 1 1 1654.4800000000 71.3333333333 18 100 71.3333333333 False False 57 64 89 50 74 78 86 66 89 56 73 65 66 71 61 71 76 92 10837 1658.3700000000 143 10837 9 8 1657.7600000000 1658.5000000000 0.7400000000 234 10236 1.0000000000 1 1 1658.3700000000 101.3750000000 8 83 101.3750000000 False False 119 98 58 119 168 69 64 116 10838 1663.7000000000 143 10838 5 5 1663.4700000000 1663.8700000000 0.4000000000 236 1151 6.0000000000 2 8 1663.7300000000 1102.6694942881 5 100 3073.0000000000 False False 4105 2382 1861 2990 4027 10839 1666.8900000000 143 10839 69 67 1666.1700000000 1669.4200000000 3.2500000000 236 1137 0.5625000000 28 48 1666.8900000000 4649.8987467035 67 100 2152.0597014925 False False 595 399 122 123 109 187 621 8000 10379 729 521 4506 185 175 788 1066 1207 8219 10794 215 80 226 2236 554 4815 246 1053 556 5694 78 4693 324 3986 12046 11246 606 409 233 100 10611 3304 9967 559 978 141 134 215 280 219 698 763 259 440 276 119 122 179 1026 302 356 460 2850 282 6580 335 4268 344 10840 1672.3600000000 143 10840 82 77 1671.7000000000 1673.1700000000 1.4700000000 237 10239 1.0000000000 1 1 1672.3600000000 140.9610389610 77 100 140.9610389610 False False 119 152 174 87 131 158 112 215 251 109 104 207 68 96 79 84 124 222 156 165 143 182 95 424 140 96 98 127 217 149 151 138 90 113 262 113 142 128 129 90 114 222 92 65 438 154 119 127 109 99 111 124 71 95 119 109 225 73 208 153 168 137 147 176 198 92 73 193 58 73 163 122 99 96 157 138 97 10841 1683.1200000000 143 10841 66 63 1682.5500000000 1684.1400000000 1.5900000000 242 6119 0.3750000000 5 8 1683.0900000000 330.5398117752 63 100 126.3809523809 False False 74 106 79 116 64 88 147 132 132 138 119 67 67 131 163 179 132 106 114 181 181 245 119 65 198 53 136 181 96 81 87 266 68 135 155 211 159 115 78 271 150 116 86 123 69 168 164 58 72 230 116 98 81 85 177 117 117 136 103 90 202 94 75 10842 1692.1900000000 143 10842 61 58 1691.7400000000 1692.6900000000 0.9500000000 244 10238 1.0000000000 1 1 1692.1900000000 164.7241379310 58 100 164.7241379310 False False 104 180 116 99 95 254 160 100 150 241 87 84 267 175 91 104 150 242 216 536 103 88 243 81 239 75 106 405 238 58 122 145 93 201 94 88 512 359 131 75 81 116 196 132 233 94 63 70 58 104 251 56 142 94 295 135 404 123 10843 1700.4200000000 143 10843 119 89 1697.4000000000 1701.3300000000 3.9300000000 248 1535 3.0000000000 1 1 1700.4200000000 307.2471910112 89 100 307.2471910112 False False 133 129 121 306 105 79 407 91 69 2581 338 271 177 100 137 189 312 240 106 244 137 279 161 181 61 2205 160 150 366 1594 134 263 129 97 136 199 92 82 145 133 174 102 358 428 438 93 189 133 73 332 118 178 210 111 89 137 103 211 179 115 173 252 110 158 108 725 67 94 170 199 94 58 283 157 173 1867 69 741 2835 92 624 57 261 126 496 84 115 160 387 10844 1706.7800000000 143 10844 17 17 1706.2700000000 1707.1500000000 0.8800000000 250 10240 1.0000000000 1 1 1706.7800000000 109.9411764705 17 100 109.9411764705 False False 109 65 191 64 78 66 76 149 77 64 176 160 123 139 204 67 61 10845 1709.8700000000 143 10845 95 94 1709.3300000000 1710.5300000000 1.2000000000 251 1467 15.0000000000 1 3 1709.8700000000 479.1831932822 94 100 884.5957446808 False False 719 1050 946 811 799 1206 1503 1350 1521 256 1096 1538 1199 812 687 279 613 1157 1679 1483 1128 519 1070 1175 1300 199 178 1163 894 1173 479 150 756 902 1101 856 1182 675 703 789 1812 709 998 323 873 1507 1200 127 485 1100 808 120 968 1684 1228 930 995 815 742 78 822 1083 1172 701 603 364 675 120 1233 1047 1868 402 70 1130 898 711 654 448 605 959 175 1416 1312 260 1245 910 958 1165 912 856 344 1734 936 766 10846 1713.5300000000 143 10846 5 5 1713.3000000000 1713.6700000000 0.3700000000 252 1495 0.8181818181 9 33 1713.5800000000 632.4223880127 5 100 803.2000000000 False False 940 687 530 734 1125 10847 1718.0100000000 143 10847 39 30 1716.1900000000 1718.6500000000 2.4600000000 254 7229 2.0000000000 1 1 1718.0100000000 104.3000000000 30 100 104.3000000000 False False 55 59 86 110 127 94 84 209 60 100 92 128 93 140 79 70 94 107 72 62 134 160 82 67 65 112 108 66 157 257 10848 1722.5700000000 143 10848 42 41 1721.9000000000 1723.3600000000 1.4600000000 256 1397 0.4000000000 55 75 1722.5800000000 1546.9381998523 41 100 275.5853658536 False False 67 55 100 2575 152 67 87 71 184 163 1202 71 51 942 91 89 158 71 88 277 95 101 172 236 76 73 58 63 102 64 88 69 93 788 65 2033 61 122 188 88 103 10849 1726.7600000000 143 10849 73 68 1726.0300000000 1727.6700000000 1.6400000000 257 6394 0.1333333333 12 30 1726.7000000000 385.4761188328 68 100 171.1323529411 False False 57 81 80 254 76 108 202 124 367 266 292 253 89 248 308 117 130 239 236 253 258 336 106 202 105 245 56 100 186 96 346 253 124 340 249 63 163 74 188 334 285 152 78 110 197 117 275 114 90 150 62 138 72 63 86 275 125 62 358 133 68 119 218 64 127 72 319 104 10850 1733.4300000000 143 10850 7 7 1733.1000000000 1734.2000000000 1.1000000000 259 1817 13.0000000000 2 2 1733.3300000000 100.0000000000 7 100 715.1428571428 False False 1215 742 62 873 61 684 1369 10851 1738.3300000000 143 10851 85 83 1737.8300000000 1739.1000000000 1.2700000000 260 10231 1.0000000000 1 1 1738.3300000000 278.6746987951 83 100 278.6746987951 False False 224 168 183 350 182 191 206 492 354 493 542 444 105 116 75 109 414 588 481 353 159 630 403 344 410 239 142 95 243 372 184 180 320 209 252 165 555 99 351 112 245 545 432 206 395 180 272 483 544 470 125 309 108 299 299 416 89 133 143 178 182 190 475 88 198 152 240 253 113 71 299 438 231 375 145 175 492 291 185 107 735 178 112 10852 1743.0000000000 143 10852 6 5 1742.8900000000 1743.1700000000 0.2800000000 262 10232 1.0000000000 1 1 1743.0000000000 163.6000000000 5 80 163.6000000000 False False 111 273 145 117 172 10853 1747.7600000000 143 10853 100 87 1747.0300000000 1749.5200000000 2.4900000000 265 1734 0.2592592592 3 27 1747.8300000000 1243.9134390147 87 100 388.3793103448 False False 265 256 105 95 220 219 410 394 218 2799 192 278 452 179 352 311 194 252 508 311 250 153 219 348 569 2117 434 162 233 133 1362 149 485 196 258 311 128 303 250 606 297 403 65 806 332 145 164 248 333 106 526 479 766 262 286 253 120 242 297 163 142 86 382 223 428 287 167 243 284 138 135 161 155 229 1710 246 297 2761 170 242 135 424 211 157 735 378 294 10854 1754.8400000000 143 10854 143 87 1753.9000000000 1758.6000000000 4.7000000000 269 1684 3.0000000000 1 1 1754.8400000000 534.3333333333 87 100 534.3333333333 False False 980 795 815 198 337 1131 988 452 1228 249 293 222 675 367 779 410 415 335 1307 303 691 395 218 257 270 321 607 436 746 257 349 534 244 761 419 528 416 785 289 422 604 349 165 72 644 557 302 122 242 449 294 599 607 284 566 171 469 358 499 706 460 696 909 389 1266 381 84 911 708 835 732 660 407 1004 85 981 1158 1192 725 328 300 673 241 464 425 355 835 10855 1767.1600000000 143 10855 10 9 1766.6600000000 1767.9300000000 1.2700000000 272 10233 1.0000000000 1 1 1767.1600000000 139.5555555555 9 67 139.5555555555 False False 78 141 78 217 356 127 98 69 92 10856 1770.0700000000 143 10856 9 9 1769.8000000000 1770.6300000000 0.8300000000 273 8001 0.2222222222 5 9 1770.0700000000 151.9213815922 9 67 102.5555555555 False False 80 81 81 68 82 123 83 131 194 10857 1774.7600000000 143 10857 5 5 1774.6500000000 1774.9600000000 0.3100000000 276 1614 0.5483870967 5 31 1775.0500000000 1552.4548091878 5 100 3580.0000000000 False False 4681 2722 2336 3265 4896 10858 1777.1700000000 143 10858 14 12 1776.5200000000 1777.6000000000 1.0800000000 276 1633 0.7500000000 4 4 1777.0600000000 100.0000000000 12 83 74.0833333333 False False 63 72 89 67 74 98 53 79 68 63 106 57 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 10859 1785.2300000000 143 10859 17 15 1784.7700000000 1785.6600000000 0.8900000000 278 1664 0.2777777777 3 36 1785.2200000000 552.5053716615 15 67 249.4666666666 False False 153 424 765 185 99 97 662 364 87 301 68 52 74 70 341 10860 1790.0900000000 143 10860 91 87 1789.6100000000 1792.0100000000 2.4000000000 280 2214 44.0000000000 1 1 1790.0900000000 1384.6206896551 87 100 1384.6206896551 False False 163 346 445 218 483 605 263 483 823 23595 453 360 250 381 298 152 164 327 241 360 387 329 513 364 432 15719 1024 306 128 242 14706 249 531 134 296 422 133 79 257 787 268 426 170 371 826 458 210 397 389 189 1054 292 107 228 283 185 229 351 403 158 387 90 229 186 467 423 216 827 301 239 196 192 375 14641 334 176 23918 379 114 231 334 225 164 192 473 529 182 10861 1793.4600000000 143 10861 15 14 1793.0900000000 1794.0500000000 0.9600000000 280 2195 0.4500000000 2 20 1793.3000000000 526.8428090274 14 83 509.2857142857 False False 283 1067 177 67 815 353 66 271 1419 768 271 314 146 1113 10862 1800.0000000000 143 10862 7 7 1799.8000000000 1800.3300000000 0.5300000000 283 2160 2.1666666666 3 6 1800.1600000000 482.0238905476 7 67 563.5714285714 False False 824 358 136 1393 642 121 471 10863 1804.6200000000 143 10863 88 88 1803.1200000000 1806.0800000000 2.9600000000 284 2051 0.8278688524 12 122 1804.6200000000 7691.3511005827 88 100 24266.4431818182 False False 44447 46383 19382 54770 9418 36596 4903 15961 30301 7273 8890 37797 4722 25517 7302 29191 54496 42471 7632 53938 48023 24418 21113 9791 16927 5688 6990 39046 6706 19937 5090 38611 21603 22933 52644 21962 33982 14123 39145 17723 48040 9905 15239 20738 13466 6646 23444 16815 7999 40481 15256 6062 7682 50047 13883 24493 44501 49904 41597 22829 11396 19425 44775 4383 8913 59209 8171 36015 46380 34086 27380 20771 14313 40190 3907 47448 8159 9533 50625 2761 45258 6518 37662 7484 15325 4941 7109 26438 10864 1813.6500000000 143 10864 88 88 1812.2000000000 1814.3700000000 2.1700000000 287 1879 24.0000000000 2 2 1813.6400000000 100.0000000000 88 100 32938.1022727273 False False 26899 19388 18716 55105 60963 32603 56933 35364 36566 447 37652 52475 41466 29887 53885 3103 44249 53675 36715 45239 52663 23105 37028 34566 36595 526 36297 40239 54285 13708 299 24273 40989 1901 55845 53560 16796 41706 18775 35473 23257 41130 13389 40483 36120 35371 26476 41801 55336 60993 34844 35588 35025 24864 49919 2044 61138 52300 49622 2503 8751 11421 23642 64890 54080 43926 53388 22316 19280 28679 18817 20900 1152 23062 163 28383 64521 449 30283 54501 45083 36029 28111 41170 15643 34065 41610 2076 10865 1818.5400000000 143 10865 38 36 1817.2200000000 1819.8700000000 2.6500000000 287 1878 5.0000000000 1 1 1818.5400000000 9050.6111111111 36 83 9050.6111111111 False False 111 162 64 20599 134 87 183 100 33358 223 290 21943 61 28872 150 80 91 32970 41255 27545 30278 29793 30725 130 347 71 150 112 110 61 90 169 58 146 110 25194 10866 1827.2400000000 143 10866 64 48 1825.7900000000 1829.6600000000 3.8700000000 291 10228 1.0000000000 1 1 1827.2400000000 87.0833333333 48 83 87.0833333333 False False 80 68 88 50 116 78 195 65 106 98 100 83 112 87 75 60 72 86 190 69 64 65 87 131 58 107 62 59 132 94 54 68 87 72 59 62 78 86 53 86 68 98 75 56 118 143 71 109 10867 1835.6600000000 143 10867 8 8 1835.3600000000 1837.0300000000 1.6700000000 294 1829 0.7282608695 67 92 1835.6200000000 239.2591868677 8 100 404.7500000000 False False 74 1210 474 415 55 56 162 792 10868 1840.2500000000 143 10868 89 88 1839.6600000000 1841.0400000000 1.3800000000 296 2621 8.0000000000 1 2 1840.2400000000 389.7377092648 88 100 778.8863636363 False False 372 516 690 879 490 700 1334 1086 779 2428 366 1290 1020 594 286 414 729 833 1010 843 837 379 784 692 1250 1220 1269 784 714 385 886 373 1102 454 1173 1821 358 468 592 2939 408 1349 212 715 827 470 169 1032 612 454 1739 1232 727 702 360 525 771 1046 2038 466 199 243 445 770 849 1125 226 651 299 590 231 107 233 386 528 666 744 1592 773 414 1024 1501 466 171 169 2114 614 419 10869 1846.7100000000 143 10869 8 8 1845.4300000000 1847.5200000000 2.0900000000 300 10229 1.0000000000 1 1 1846.7100000000 80.3750000000 8 60 80.3750000000 False False 85 51 75 59 81 68 148 76 10870 1851.4000000000 143 10870 92 88 1850.3800000000 1852.9100000000 2.5300000000 301 2525 21.0000000000 1 1 1851.4000000000 2663.8522727272 88 100 2663.8522727272 False False 4466 1456 1142 367 459 2312 235 1637 1870 3052 532 189 3699 1115 522 743 696 195 10390 7807 559 928 1620 859 5037 2513 3421 443 181 1102 1638 975 16734 462 732 14521 3145 954 759 17424 1091 11395 527 13650 1154 531 839 1863 328 126 3096 11951 6699 950 762 784 192 845 590 699 788 678 1027 261 477 11203 157 1800 1097 1694 1286 684 229 1886 2079 5073 454 3086 2308 124 377 7714 3406 296 595 9632 572 473 10871 1856.6200000000 143 10871 70 70 1856.0700000000 1857.1300000000 1.0600000000 303 2481 0.6666666666 1 3 1856.5800000000 101.5399272600 70 100 231.9428571428 False False 135 64 315 103 101 274 151 517 545 260 159 127 108 436 416 250 280 156 355 411 237 581 228 173 206 162 141 91 106 132 378 97 199 93 146 716 546 104 258 121 337 619 394 251 138 182 342 284 394 51 73 115 158 271 72 72 92 102 103 82 120 211 200 209 327 161 248 68 523 159 10872 1860.4500000000 143 10872 82 79 1859.6700000000 1861.1000000000 1.4300000000 304 2403 14.6000000000 2 5 1860.4500000000 6866.4770084979 79 100 1904.7721518987 False False 2483 379 138 60 260 768 172 670 230 2375 277 2643 349 393 264 8542 4093 71 274 1126 508 3855 1887 2294 71 490 1190 78 13277 176 11374 1781 615 159 12914 185 8803 137 11575 692 322 223 730 148 1904 8593 5932 303 478 375 71 257 296 177 105 309 202 284 6813 205 438 176 288 240 158 135 415 1574 2627 193 2726 362 5893 1998 206 144 7000 348 201 10873 1866.2600000000 143 10873 92 70 1865.0900000000 1869.2000000000 4.1100000000 305 2322 15.0000000000 3 6 1866.4800000000 1286.1095322563 70 100 1346.7000000000 False False 122 134 74 103 286 153 175 20321 128 76 186 97 114 124 128 131 100 107 99 198 17352 202 90 103 10160 66 101 111 177 280 165 140 297 174 96 222 70 104 94 90 248 153 128 102 179 290 107 73 191 183 199 104 97 69 110 71 84 14118 146 122 23365 151 75 167 193 107 60 240 85 102 10874 1876.3600000000 143 10874 132 88 1870.5700000000 1877.6000000000 7.0300000000 308 3215 7.5000000000 1 2 1875.6600000000 392.2526275565 88 100 2558.2954545454 False False 2193 568 229 214 631 1120 790 1602 526 8531 1151 257 3761 244 587 245 111 143 8537 5639 147 353 1035 1229 4266 5682 3400 116 512 543 3875 381 17485 594 188 15688 1931 556 213 17808 233 12943 158 10932 1707 1074 291 1827 496 127 2763 10802 4278 214 796 710 140 208 673 496 279 102 278 921 599 10605 219 624 226 312 366 154 207 1321 5883 4165 982 9330 583 486 356 8412 2773 1100 230 9302 639 727 10875 1881.6800000000 143 10875 80 80 1881.1600000000 1882.0900000000 0.9300000000 311 3077 9.0000000000 1 3 1881.8600000000 2875.8349011703 80 100 1815.7000000000 False False 5049 725 987 359 168 1068 164 1646 1448 1214 449 4610 781 331 122 599 371 9855 8242 757 751 1831 1524 3123 1632 462 350 1009 679 305 1589 688 4025 1680 1028 1837 383 521 356 556 1920 1515 521 1180 321 242 1852 9164 9613 1203 867 161 466 974 474 182 431 454 521 132 788 9949 283 904 707 1286 647 493 119 1176 6802 1613 1339 6961 4572 1027 425 9868 639 191 10876 1884.0800000000 143 10876 7 7 1883.9700000000 1884.5500000000 0.5800000000 311 3067 1.0000000000 4 23 1883.7700000000 4067.5876719924 7 100 1227.2857142857 False False 1991 1449 899 171 618 1503 1960 10877 1887.6400000000 143 10877 32 22 1887.0700000000 1889.5400000000 2.4700000000 311 10230 1.0000000000 1 1 1887.6400000000 112.6818181818 22 83 112.6818181818 False False 93 144 116 145 190 62 69 93 104 246 67 103 57 65 137 117 77 117 100 94 115 168 10878 1893.6300000000 143 10878 79 76 1892.7000000000 1894.2800000000 1.5800000000 313 3326 11.0000000000 1 1 1893.6300000000 337.3552631578 76 100 337.3552631578 False False 1485 95 139 114 486 141 121 123 645 234 116 182 600 80 659 559 69 69 161 154 426 684 145 280 187 61 875 160 389 756 385 112 578 210 450 57 3008 172 81 167 177 85 171 749 2441 142 210 295 74 313 113 184 250 100 138 583 212 131 102 197 80 67 173 189 309 163 94 424 82 76 477 314 123 508 181 297 10879 1897.2900000000 143 10879 35 35 1896.7100000000 1897.8200000000 1.1100000000 314 3355 4.3333333333 1 3 1897.2900000000 1637.6590725171 35 100 577.4000000000 False False 169 121 731 409 965 597 85 390 522 337 413 67 1875 1612 147 1918 1400 953 54 146 307 1126 264 77 127 1156 61 120 541 473 85 833 859 307 962 10880 1900.4000000000 143 10880 51 43 1899.2000000000 1901.4700000000 2.2700000000 314 10227 1.0000000000 1 1 1900.4000000000 92.4651162790 43 100 92.4651162790 False False 60 100 66 75 117 74 247 78 96 108 158 140 74 95 102 62 73 96 54 117 65 65 102 81 90 66 137 72 60 67 127 166 139 85 58 56 57 55 78 84 88 97 89 10881 1905.4800000000 143 10881 30 28 1904.0200000000 1906.4800000000 2.4600000000 315 8178 0.4000000000 2 5 1905.4400000000 163.3379417357 28 100 165.4285714285 False False 103 173 465 56 83 101 116 76 342 160 60 134 66 66 75 97 76 111 235 66 113 117 83 958 418 113 88 81 10882 1910.5700000000 143 10882 15 15 1908.7000000000 1911.0500000000 2.3500000000 315 10226 1.0000000000 1 1 1910.5700000000 129.7333333333 15 80 129.7333333333 False False 103 74 177 224 148 67 99 303 119 90 169 110 85 67 111 10883 1914.7900000000 143 10883 105 79 1914.0000000000 1917.6900000000 3.6900000000 316 2714 4.0000000000 1 1 1914.7900000000 668.1645569620 79 100 668.1645569620 False False 86 105 162 1496 746 277 143 583 251 4204 255 4301 218 136 306 147 2378 387 288 319 114 555 588 490 2361 300 194 128 1808 241 436 211 362 86 221 135 588 103 325 309 405 270 65 481 675 3051 311 302 223 137 360 2233 318 4687 115 115 93 164 2047 291 109 198 165 168 130 67 295 2383 281 191 3908 509 98 194 255 142 161 375 470 10884 1921.0100000000 143 10884 44 42 1920.3700000000 1921.7100000000 1.3400000000 316 2713 2.0000000000 1 1 1921.0100000000 313.7142857142 42 100 313.7142857142 False False 823 211 91 51 102 70 184 428 205 70 126 350 101 130 209 593 286 418 221 436 79 293 2559 119 89 84 125 427 2562 107 108 76 175 235 123 56 68 90 212 124 116 244 10885 1927.9800000000 143 10885 76 74 1927.0200000000 1928.6900000000 1.6700000000 322 2800 3.0000000000 1 1 1927.9800000000 652.1891891891 74 100 652.1891891891 False False 2974 145 74 104 582 60 155 809 176 486 312 346 615 53 1303 941 155 431 159 932 952 365 605 339 1719 105 823 1583 784 107 1238 374 956 142 6938 412 220 373 202 123 60 309 1586 7153 245 300 307 57 221 190 174 583 183 864 538 116 87 345 83 235 167 168 468 233 81 922 109 875 475 439 103 1052 216 146 10886 1932.6600000000 143 10886 29 29 1932.1400000000 1933.2700000000 1.1300000000 323 2989 2.0000000000 1 1 1932.6600000000 82.9310344827 29 83 82.9310344827 False False 54 66 172 62 57 76 60 68 65 113 110 98 62 146 94 83 68 99 79 79 79 65 95 66 76 51 119 69 74 10887 1936.1400000000 143 10887 12 12 1935.3200000000 1937.2100000000 1.8900000000 326 10225 1.0000000000 1 1 1936.1400000000 323.2500000000 12 100 323.2500000000 False False 284 670 809 245 211 144 177 111 181 310 367 370 10888 1940.2200000000 143 10888 88 88 1939.7400000000 1940.8700000000 1.1300000000 326 2863 9.0000000000 1 3 1940.2100000000 405.5817664225 88 100 7100.2613636363 False False 2463 2056 2115 10308 5202 5183 7413 11103 3294 1912 12147 11012 6512 3524 7623 1090 2057 13758 16504 4637 3010 3486 11868 10454 17941 2049 20734 2363 3097 2057 535 1876 22730 497 3887 18546 1446 9764 1895 32713 1508 15751 1570 19604 21513 13926 4100 13661 7170 10505 22688 12593 14963 1868 9830 537 7099 3119 17881 973 795 923 1801 3784 8072 3718 6802 2270 1864 5883 1702 2025 266 5004 500 2801 7228 2217 5354 2774 2665 10673 2898 11318 2374 16859 10148 385 10889 1946.6800000000 143 10889 73 71 1945.8900000000 1947.2000000000 1.3100000000 327 3018 2.0000000000 1 1 1946.6800000000 371.4366197183 71 100 371.4366197183 False False 130 97 1317 205 129 170 1009 2907 202 348 170 255 1552 357 163 611 345 360 182 128 309 301 61 99 197 123 68 158 124 115 125 183 151 121 212 1305 794 250 116 316 2247 361 214 183 209 76 1207 568 1085 153 133 584 158 287 88 70 82 160 264 116 117 126 111 65 341 220 80 557 165 348 232 10890 1950.1900000000 143 10890 11 11 1949.6000000000 1950.4000000000 0.8000000000 328 10224 1.0000000000 1 1 1950.1900000000 75.2727272727 11 67 75.2727272727 False False 61 102 57 64 72 56 95 64 78 70 109 10891 1954.0200000000 143 10891 6 6 1953.9700000000 1954.4300000000 0.4600000000 330 3688 0.7500000000 2 32 1954.0400000000 1542.3700868856 6 100 1422.5000000000 False False 1032 2587 1197 2448 1159 112 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 13d31296-ea78-4bca-a547-af2ae03e32ac Glucopyranose, D- (5TMS) A198006 101 C21H52O6Si5 True False False 1 10892 1959.8400000000 143 10892 90 88 1959.0200000000 1960.9200000000 1.9000000000 332 5927 0.8333333333 5 6 1959.8500000000 871.0247003417 88 100 540.7159090909 False False 442 266 408 981 417 1249 231 363 560 392 1592 377 384 504 708 262 813 406 1739 267 644 347 792 514 586 133 337 418 171 732 121 540 317 87 1027 218 359 1006 288 413 608 194 316 522 2520 1624 640 422 511 700 390 341 1500 571 394 228 559 549 372 191 548 535 395 511 446 340 813 676 262 859 499 608 84 514 106 147 195 296 569 267 667 282 144 1740 257 371 622 267 10893 1964.4700000000 143 10893 85 84 1963.7100000000 1965.2100000000 1.5000000000 334 3701 0.1111111111 1 27 1964.4600000000 1585.2809089615 84 100 510.3928571428 False False 300 399 605 1321 827 790 282 557 870 111 282 1340 551 384 814 661 1230 569 305 662 486 575 569 778 103 524 617 226 299 568 435 60 928 436 156 510 353 865 252 360 248 532 490 238 337 546 685 982 641 423 667 456 404 90 1047 642 1163 387 254 235 701 705 331 444 816 313 697 376 354 508 103 246 307 134 639 293 749 416 167 147 238 814 867 81 10894 1972.4500000000 143 10894 18 13 1971.7800000000 1973.1500000000 1.3700000000 335 10223 1.0000000000 2 2 1972.5400000000 105.6832561055 13 67 94.6153846153 False False 58 66 72 61 81 89 236 88 60 213 81 52 73 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 10895 1978.6200000000 143 10895 86 86 1978.2600000000 1979.3200000000 1.0600000000 336 3716 0.7500000000 10 24 1978.6200000000 324.1028404042 86 100 627.4767441860 False False 362 715 422 984 392 584 520 785 659 133 657 1324 566 395 397 184 697 1044 882 818 1317 347 901 825 1411 109 788 915 237 279 468 1442 220 875 1157 317 423 607 2272 600 1173 219 1055 974 596 285 684 384 798 894 821 702 693 502 252 738 1236 1070 188 281 222 516 394 507 916 230 524 647 442 438 252 81 646 564 378 100 872 242 990 664 441 362 172 1042 513 233 10896 1984.1600000000 143 10896 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 9 156 1984.1200000000 9866.3117601223 5 100 14020.6000000000 False False 18736 13556 8539 8794 20478 10897 1987.3700000000 143 10897 59 56 1986.7100000000 1988.0800000000 1.3700000000 338 3749 0.6666666666 15 21 1987.4500000000 182.1741993279 56 100 292.3214285714 False False 294 186 71 315 449 70 363 276 303 73 238 90 305 693 72 85 59 383 450 402 485 169 359 108 294 424 511 314 408 677 412 69 361 281 271 508 561 775 307 228 81 304 224 277 74 384 77 65 57 167 132 75 350 461 590 353 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 10898 1997.3500000000 143 10898 88 88 1996.9500000000 1997.7600000000 0.8100000000 341 3840 0.9240506329 2 79 1997.3400000000 3713.6843319969 88 100 8408.0113636363 False False 2597 5127 10117 18935 10980 10194 4740 12548 14260 5954 9996 34380 10350 4759 8178 677 7873 25729 9444 6651 15476 5945 11789 13057 10299 3867 12914 11788 3294 4116 2603 9987 9465 1623 8116 7873 1893 4538 4973 19602 3552 7306 2669 4573 14926 7733 3721 11830 9663 16683 16499 8030 7396 4268 7115 1174 14967 16827 24798 756 3764 2363 2925 9999 11112 7599 3262 11474 4840 5230 6460 3587 473 9272 3483 6844 5158 5737 15340 4437 9221 8364 3470 3585 4272 15280 9963 1198 10899 2004.2000000000 143 10899 55 41 2002.9000000000 2006.1500000000 3.2500000000 344 3927 6.0000000000 1 1 2004.2000000000 254.1463414634 41 100 254.1463414634 False False 91 961 66 116 97 1985 76 77 70 134 1007 110 84 129 118 96 88 189 69 116 74 63 116 56 1916 84 137 1007 184 204 65 71 74 54 120 107 61 60 164 51 73 10900 2007.6600000000 143 10900 7 6 2007.0500000000 2008.7900000000 1.7400000000 345 10222 1.0000000000 1 1 2007.6600000000 76.5000000000 6 60 76.5000000000 False False 59 105 71 70 71 83 10901 2012.5900000000 143 10901 21 19 2012.0100000000 2014.2600000000 2.2500000000 347 8186 0.4000000000 10 10 2013.9800000000 330.4714823164 19 100 109.1052631578 False False 247 80 77 223 115 57 58 95 63 55 64 62 98 72 82 131 75 325 94 10902 2027.7600000000 143 10902 88 77 2027.0700000000 2029.4100000000 2.3400000000 352 10220 1.0000000000 1 1 2027.7600000000 163.9350649350 77 100 163.9350649350 False False 97 159 205 218 105 238 79 202 245 91 174 226 141 142 95 131 199 176 185 233 121 211 167 208 84 228 213 93 120 232 208 180 113 100 147 354 132 158 145 255 287 192 89 176 100 172 278 180 162 152 149 176 232 226 109 105 65 147 293 60 237 138 68 119 134 184 214 89 97 254 195 149 130 78 70 204 103 10903 2042.9600000000 143 10903 6 5 2042.6300000000 2043.5600000000 0.9300000000 358 10221 1.0000000000 1 1 2042.9600000000 100.6000000000 5 60 100.6000000000 False False 149 65 117 84 88 10904 2046.0100000000 143 10904 98 94 2045.1900000000 2047.5200000000 2.3300000000 359 3435 7.0000000000 1 1 2046.0100000000 293.1595744680 94 100 293.1595744680 False False 348 291 133 227 206 560 243 370 394 932 257 474 140 427 317 246 390 245 420 446 179 302 425 208 348 255 938 219 262 147 424 431 101 261 111 406 239 245 291 162 550 496 191 310 332 442 150 188 294 250 155 112 206 417 210 482 327 145 207 67 264 194 261 201 233 301 295 82 60 332 395 383 207 304 154 166 347 312 79 280 654 205 115 633 506 166 361 223 161 258 104 446 204 120 10905 2051.7400000000 143 10905 8 6 2051.4300000000 2052.6000000000 1.1700000000 362 9847 1.0000000000 2 2 2051.8000000000 100.0000000000 6 50 122.0000000000 False False 102 129 213 154 76 58 10906 2064.9600000000 143 10906 12 11 2064.3100000000 2065.6300000000 1.3200000000 368 10219 1.0000000000 1 1 2064.9600000000 99.8181818181 11 83 99.8181818181 False False 154 119 158 55 65 151 55 135 83 66 57 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10907 2079.0900000000 143 10907 88 88 2078.5100000000 2080.4400000000 1.9300000000 374 3443 0.7272727272 7 99 2079.0900000000 4802.5827852161 88 100 23632.4431818182 False False 12971 10684 38008 16013 55278 77170 17057 25485 73932 50462 18665 22227 13146 11691 65338 5492 14333 23011 27745 18279 16761 7858 24351 17772 23901 48145 27032 10746 6139 28290 48563 17107 29268 2242 15561 28399 8769 19957 7960 42474 11159 19851 5072 25951 33492 15631 9327 19364 75240 12046 29191 22170 27764 12706 16072 3325 12533 15264 19209 4162 35957 10048 10787 7017 76683 20110 70797 56252 8953 15622 13393 7004 1655 15803 18625 13133 22356 59585 24685 5842 12765 20323 8752 14378 4511 29340 74606 2862 10908 2091.4400000000 143 10908 91 75 2089.3600000000 2092.6200000000 3.2600000000 378 3598 1.8333333333 4 6 2091.6200000000 349.4654863554 75 100 188.9733333333 False False 149 130 128 90 134 182 168 209 203 490 77 152 251 126 133 112 151 313 275 145 86 108 165 359 270 433 118 68 71 215 64 311 155 309 113 105 133 542 116 308 270 170 73 172 149 116 425 296 240 129 139 107 135 239 62 123 182 217 307 179 146 121 76 113 81 190 164 526 165 78 102 260 131 464 159 10909 2098.3600000000 143 10909 5 5 2098.2600000000 2098.8300000000 0.5700000000 380 3645 0.6307692307 54 65 2098.4600000000 173.6829792175 5 100 219.2000000000 False False 233 199 154 167 343 10910 2100.7800000000 143 10910 14 14 2100.2000000000 2101.4400000000 1.2400000000 380 10217 1.0000000000 2 2 2100.8400000000 100.0000000000 14 50 75.5000000000 False False 109 54 181 65 89 70 70 65 78 55 57 55 51 58 10911 2105.3000000000 143 10911 9 6 2104.6100000000 2106.0800000000 1.4700000000 382 10218 1.0000000000 1 1 2105.3000000000 71.5000000000 6 50 71.5000000000 False False 65 74 53 88 76 73 10912 2114.8200000000 143 10912 5 5 2114.2500000000 2115.3300000000 1.0800000000 384 6350 0.8000000000 5 5 2114.5200000000 100.0000000000 5 83 76.0000000000 False False 94 66 103 63 54 10913 2120.7100000000 143 10913 5 5 2120.1400000000 2121.1000000000 0.9600000000 386 10216 1.0000000000 1 1 2120.7100000000 96.2000000000 5 83 96.2000000000 False False 120 115 119 64 63 10914 2136.3000000000 143 10914 78 77 2134.5200000000 2136.8700000000 2.3500000000 394 4418 0.7804878048 10 41 2136.3300000000 2540.9655757695 77 100 689.2727272727 False False 383 924 113 1252 91 236 675 378 180 648 1559 597 352 174 1082 1448 1121 571 1088 204 564 584 1775 147 1028 850 91 131 285 1645 1284 1385 263 402 908 2540 1164 1377 141 1601 1176 689 260 610 151 1059 1052 964 1064 1105 438 1075 1112 1345 122 154 1009 225 580 165 259 939 223 121 240 342 167 487 311 198 925 823 297 630 114 1096 306 10915 2142.3200000000 143 10915 72 72 2141.6700000000 2144.3400000000 2.6700000000 395 4300 0.9328859060 9 149 2142.3100000000 29107.0625844374 72 100 25918.0000000000 False False 5902 37009 6815 59805 5204 13133 28905 20070 10389 74576 10067 5214 10443 48823 65095 19484 8940 50497 2947 16405 19478 78326 18310 35270 5734 9419 74378 60220 59490 3942 9440 37426 85791 48191 62609 1943 68862 20625 11362 3219 27441 8437 47635 17858 17257 22224 49432 20368 47787 50561 61159 6150 4222 46626 12667 8986 9091 14037 40321 6064 1412 3131 13462 7593 2638 40174 12991 3918 9239 1699 21624 16134 10916 2150.4200000000 143 10916 8 8 2150.0500000000 2150.8500000000 0.8000000000 398 10215 1.0000000000 1 1 2150.4200000000 97.0000000000 8 100 97.0000000000 False False 72 111 60 76 95 135 105 122 10917 2159.0800000000 143 10917 63 53 2158.1400000000 2160.2500000000 2.1100000000 400 4294 6.0000000000 1 1 2159.0800000000 218.4339622641 53 100 218.4339622641 False False 261 91 192 128 89 303 257 367 82 109 207 765 445 151 123 88 187 235 110 186 137 129 186 83 98 233 91 157 156 247 182 108 103 243 508 876 76 82 123 159 234 103 417 85 53 67 351 76 98 532 223 132 853 10918 2166.5800000000 143 10918 11 10 2166.3000000000 2167.2700000000 0.9700000000 401 6877 1.0000000000 3 3 2166.1200000000 100.0000000000 10 83 85.2000000000 False False 55 93 131 71 60 73 116 98 80 75 10919 2181.2500000000 143 10919 49 47 2180.7700000000 2181.8200000000 1.0500000000 402 4525 5.0000000000 1 1 2181.2500000000 147.2127659574 47 100 147.2127659574 False False 78 105 96 75 166 129 168 92 73 96 273 131 96 101 76 246 251 193 97 136 80 87 115 363 132 176 180 311 193 64 80 81 270 254 288 123 72 100 69 115 138 88 105 212 72 153 320 10920 2200.1400000000 143 10920 78 71 2198.9700000000 2200.8600000000 1.8900000000 411 4503 0.6666666666 1 3 2200.1400000000 369.0874307201 71 100 112.9014084507 False False 116 89 71 143 67 118 111 69 164 165 139 94 126 113 283 178 108 70 121 98 116 69 157 69 103 124 93 85 59 92 86 162 110 104 78 141 216 101 79 96 61 70 160 261 317 79 64 97 88 52 89 101 92 154 66 90 77 66 91 143 89 69 120 61 82 182 57 88 58 341 68 10921 2224.9000000000 143 10921 53 53 2224.2800000000 2225.6900000000 1.4100000000 420 4497 5.5000000000 2 2 2224.9300000000 100.0000000000 53 100 171.3962264150 False False 137 124 183 100 171 203 195 101 124 178 363 133 144 117 75 233 278 104 231 192 185 90 167 111 361 162 176 211 282 203 69 90 149 284 318 408 142 157 147 189 144 186 116 74 52 162 65 102 235 92 142 50 377 10922 2231.9300000000 143 10922 39 37 2231.1500000000 2232.6200000000 1.4700000000 423 4479 2.0000000000 1 1 2231.9300000000 110.5945945945 37 100 110.5945945945 False False 85 78 94 122 96 53 162 209 108 86 78 97 150 91 92 64 64 128 65 65 72 154 260 53 57 74 144 162 253 74 85 60 98 71 140 115 233 10923 2244.6300000000 143 10923 93 91 2241.2900000000 2245.7100000000 4.4200000000 427 3975 0.3750000000 8 16 2244.5400000000 346.6481148827 91 100 1058.9780219780 False False 729 1077 849 3383 648 1042 452 1504 1883 666 835 2743 936 671 1171 536 1729 3029 1206 980 2309 520 1504 1016 1799 455 393 946 1579 164 647 233 619 1597 146 2410 1300 650 807 842 2041 957 1307 550 1563 1011 851 248 493 1338 742 2634 1142 1098 1092 1212 730 480 2727 2344 3680 468 555 519 948 217 1130 995 838 224 1243 947 975 707 556 143 644 559 1097 271 661 908 399 1727 997 557 756 264 1272 1208 337 10924 2246.8400000000 143 10924 6 6 2246.7300000000 2247.0500000000 0.3200000000 428 10214 1.0000000000 1 1 2246.8400000000 661.5000000000 6 60 661.5000000000 False False 1517 331 69 115 83 1854 10925 2265.1700000000 143 10925 31 31 2264.0000000000 2266.7200000000 2.7200000000 432 3928 0.2500000000 11 24 2265.4400000000 374.7492907489 31 100 155.0645161290 False False 75 76 194 158 67 334 245 90 73 116 277 99 97 85 154 84 109 261 169 251 259 298 52 55 70 141 96 201 230 136 255 10926 2272.9300000000 143 10926 73 72 2271.8800000000 2274.2900000000 2.4100000000 435 5511 3.0000000000 1 1 2272.9300000000 178.2777777777 72 100 178.2777777777 False False 77 90 180 107 124 124 268 87 407 227 141 188 128 100 199 223 94 156 121 219 238 233 585 100 56 116 248 121 202 62 202 75 363 120 220 104 227 659 449 159 261 88 186 575 191 215 124 178 144 139 225 86 88 75 127 131 71 87 72 106 105 108 164 94 81 183 141 149 371 60 256 156 10927 2290.8100000000 143 10927 149 83 2284.7400000000 2295.2500000000 10.5100000000 438 4067 0.9178082191 12 146 2286.2100000000 6667.5407190745 83 100 22736.9036144578 False False 31934 20063 54 28660 151 129 27572 112 200 45412 39724 48913 24309 81 129 21480 35743 57454 44240 24287 12873 33887 27202 56029 145 57920 16669 92 72 108 6077 50197 80 30177 38897 20488 22771 20961 60261 27869 42188 8184 47792 57638 48279 14188 20256 93 25101 55990 56967 56744 28047 10399 96 24412 23827 33319 95 121 4974 24899 106 93 45176 68 22988 14351 7813 14086 12670 110 39806 100 173 15275 19177 56459 20584 40217 6789 53959 132 10928 2301.8400000000 143 10928 60 60 2301.2300000000 2302.6600000000 1.4300000000 440 4647 0.3392857142 4 112 2301.7300000000 8921.2124554787 60 100 1440.0833333333 False False 2442 367 460 421 733 664 4320 380 340 541 8434 3966 375 223 504 433 1060 1332 278 99 947 451 648 1578 402 389 1734 446 742 187 833 1595 923 270 336 385 1332 7047 9667 450 190 419 358 521 94 416 3816 390 237 94 253 174 3416 201 299 5913 1615 674 128 9463 10929 2304.2800000000 143 10929 9 8 2303.7100000000 2304.8700000000 1.1600000000 441 4708 1.3571428571 1 14 2304.2000000000 526.1816205046 8 100 311.7500000000 False False 74 64 566 411 265 81 380 653 10930 2324.3100000000 143 10930 7 5 2323.5700000000 2325.4000000000 1.8300000000 450 10213 1.0000000000 1 1 2324.3100000000 101.8000000000 5 80 101.8000000000 False False 150 58 66 152 83 10931 2341.7600000000 143 10931 5 5 2341.5200000000 2342.0700000000 0.5500000000 457 4621 0.8333333333 28 48 2341.8200000000 299.1616601256 5 100 401.8000000000 False False 503 387 209 333 577 10932 2352.4500000000 143 10932 59 55 2351.7300000000 2353.7600000000 2.0300000000 462 10211 1.0000000000 1 1 2352.4500000000 132.7090909090 55 100 132.7090909090 False False 76 68 101 101 364 100 128 127 88 79 142 269 139 107 97 65 142 214 217 66 149 168 68 102 108 63 100 185 88 100 154 156 81 57 79 78 215 250 237 63 93 75 89 92 136 63 52 86 235 119 364 213 65 142 284 10933 2359.5600000000 143 10933 83 83 2359.0000000000 2360.0800000000 1.0800000000 463 4760 0.8135593220 7 59 2359.5600000000 1006.4249868371 83 100 1604.1325301204 False False 2362 706 683 2388 669 2068 1273 2276 1761 1047 2179 3181 1030 1361 1997 2544 2291 3111 2429 2262 524 3346 1838 1990 1464 1450 990 1153 838 1570 856 2540 1095 1302 1846 730 2949 1051 1325 438 1834 2596 1022 581 1574 901 1213 2152 2820 4751 1456 1473 1276 1701 1903 2016 1324 873 824 1088 1563 868 2418 804 1251 995 1681 1056 799 757 1703 1653 1245 1876 1112 1214 2589 1105 800 258 4295 1170 1640 10934 2369.4300000000 143 10934 5 5 2369.0000000000 2369.5200000000 0.5200000000 466 4738 0.7195121951 18 82 2369.3500000000 559.2114319073 5 100 891.6000000000 False False 1232 738 562 316 1610 10935 2387.6900000000 143 10935 17 13 2386.4800000000 2389.6000000000 3.1200000000 473 10212 1.0000000000 1 1 2387.6900000000 77.2307692307 13 67 77.2307692307 False False 56 103 67 65 85 95 87 70 85 78 64 76 73 10936 2408.9400000000 143 10936 6 6 2408.5700000000 2409.2400000000 0.6700000000 481 4531 0.8095238095 14 84 2409.0200000000 2100.7077865703 6 100 2481.1666666666 False False 3838 3098 2137 181 1227 4406 10937 2411.6700000000 143 10937 71 66 2410.1000000000 2412.6100000000 2.5100000000 481 6193 0.1875000000 1 16 2411.6700000000 503.7850841964 66 100 171.2121212121 False False 93 73 233 78 117 152 60 220 334 189 130 109 156 267 307 126 219 92 161 168 190 374 137 193 216 155 79 103 88 295 103 208 71 186 448 234 124 179 229 375 296 344 126 114 144 220 292 74 87 69 107 140 96 86 104 78 97 134 125 205 233 81 209 64 352 152 10938 2414.6700000000 143 10938 5 5 2414.2600000000 2414.8100000000 0.5500000000 481 4532 0.4444444444 9 45 2414.5400000000 635.7616113058 5 100 760.0000000000 False False 1109 531 455 466 1239 10939 2442.9200000000 143 10939 92 67 2440.2700000000 2447.6300000000 7.3600000000 491 9612 1.0000000000 2 2 2447.9000000000 101.8689945284 67 100 134.8507462686 False False 81 89 96 125 120 270 99 206 358 67 102 92 145 186 119 171 109 127 184 118 157 426 121 101 120 207 68 115 101 94 60 59 254 62 110 150 133 120 168 72 91 131 172 161 93 78 96 131 116 83 83 152 81 103 200 68 98 143 109 510 71 92 126 60 78 192 155 10940 2449.5000000000 143 10940 6 5 2448.9200000000 2450.2600000000 1.3400000000 491 10208 1.0000000000 1 1 2449.5000000000 258.0000000000 5 100 258.0000000000 False False 264 230 154 231 411 10941 2453.4900000000 143 10941 29 22 2451.3200000000 2454.2600000000 2.9400000000 491 10209 1.0000000000 1 1 2453.4900000000 148.3181818181 22 80 148.3181818181 False False 75 385 120 70 55 190 66 517 175 97 62 241 118 65 58 71 80 81 64 455 65 153 10942 2458.3900000000 143 10942 5 5 2457.6300000000 2459.0900000000 1.4600000000 492 5572 0.5333333333 3 30 2458.3400000000 2944.6944183134 5 100 3181.2000000000 False False 3703 3313 2211 1632 5047 10943 2463.4400000000 143 10943 6 6 2461.9400000000 2463.7400000000 1.8000000000 494 10210 1.0000000000 1 1 2463.4400000000 69.8333333333 6 33 69.8333333333 False False 66 62 116 53 60 62 10944 2481.1100000000 143 10944 44 39 2480.5000000000 2482.2000000000 1.7000000000 501 10205 1.0000000000 1 1 2481.1100000000 100.0000000000 39 100 100.0000000000 False False 96 122 272 123 58 85 89 66 149 174 196 136 87 88 70 70 59 153 93 71 140 75 61 100 95 106 61 86 59 79 61 82 142 68 68 95 67 100 98 10945 2493.7900000000 143 10945 9 7 2492.6800000000 2494.1200000000 1.4400000000 505 6370 0.6666666666 2 6 2493.7800000000 101.0464987067 7 67 152.5714285714 False False 87 316 218 56 115 166 110 10946 2497.1700000000 143 10946 10 10 2496.2600000000 2497.6600000000 1.4000000000 506 10204 1.0000000000 1 1 2497.1700000000 177.8000000000 10 83 177.8000000000 False False 72 141 345 161 52 53 234 329 148 243 10947 2508.4300000000 143 10947 6 6 2507.8100000000 2509.5500000000 1.7400000000 509 10203 1.0000000000 1 1 2508.4300000000 77.0000000000 6 67 77.0000000000 False False 61 96 84 78 80 63 10948 2515.1600000000 143 10948 10 8 2514.5800000000 2516.0600000000 1.4800000000 510 4608 0.2187500000 23 32 2515.3500000000 136.5162275895 8 50 124.3750000000 False False 169 155 89 130 84 141 132 95 10949 2524.0200000000 143 10949 15 15 2523.3200000000 2524.6500000000 1.3300000000 512 10207 1.0000000000 1 1 2524.0200000000 113.3333333333 15 67 113.3333333333 False False 74 145 73 56 68 217 59 98 275 183 67 66 64 76 179 10950 2537.8900000000 143 10950 7 7 2537.4900000000 2538.4900000000 1.0000000000 515 10206 1.0000000000 1 1 2537.8900000000 98.4285714285 7 60 98.4285714285 False False 86 55 120 56 74 230 68 10951 2550.8900000000 143 10951 26 25 2550.3100000000 2551.5500000000 1.2400000000 517 6957 0.1875000000 6 16 2550.7700000000 240.3326522461 25 100 173.8800000000 False False 141 189 181 209 138 300 133 177 132 249 170 144 283 101 165 117 163 53 110 186 376 243 59 127 201 10952 2560.8200000000 143 10952 14 12 2560.5000000000 2561.8500000000 1.3500000000 520 10201 1.0000000000 1 1 2560.8200000000 87.5000000000 12 100 87.5000000000 False False 91 76 56 66 68 131 61 80 89 108 85 139 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 10953 2571.8800000000 143 10953 86 80 2569.9000000000 2572.4600000000 2.5600000000 524 4972 0.6666666666 4 6 2571.9500000000 254.6901897440 80 100 265.1000000000 False False 157 314 468 92 337 861 209 704 747 69 202 260 389 153 108 90 245 326 156 213 478 533 209 440 89 118 357 237 263 142 185 249 129 227 218 399 209 222 107 216 158 86 141 481 387 86 494 292 223 280 326 139 70 142 179 158 159 119 217 279 492 290 159 670 252 339 143 95 387 296 115 565 108 155 264 160 100 326 576 173 10954 2581.4400000000 143 10954 9 7 2580.5800000000 2582.2600000000 1.6800000000 526 10200 1.0000000000 1 1 2581.4400000000 80.1428571428 7 67 80.1428571428 False False 58 93 76 94 99 75 66 10955 2599.8900000000 143 10955 5 5 2599.6000000000 2600.2900000000 0.6900000000 529 10199 1.0000000000 1 1 2599.8900000000 172.0000000000 5 100 172.0000000000 False False 196 168 89 158 249 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 10956 2621.2100000000 143 10956 88 88 2619.3100000000 2622.6800000000 3.3700000000 531 5012 0.6558441558 12 154 2621.2200000000 14332.7542733084 88 100 38813.8181818182 False False 36424 31286 18960 47117 36070 53643 59291 56235 45688 6413 58729 43333 49864 39619 53556 21866 25018 55765 65235 50026 39020 20231 61336 57523 62571 4171 57352 22042 38101 28814 3122 16679 66968 9527 38359 61979 22819 52436 20914 45871 36510 64361 12358 63150 51267 61187 22894 50836 44224 48423 54658 63321 63936 35186 43946 13456 61130 33722 46791 16544 15904 18004 27078 52686 61193 54256 52328 39518 21311 28812 22794 17168 5770 27903 4184 41483 62552 9207 43648 39071 31059 56085 21012 53356 10539 61517 53039 12266 10957 2624.6000000000 143 10957 8 8 2624.1300000000 2624.8700000000 0.7400000000 532 8437 0.3500000000 7 20 2624.4900000000 694.1538545429 8 83 39617.2500000000 False False 37020 27814 52156 34062 42649 38535 49734 34968 10958 2627.7000000000 143 10958 12 12 2627.2700000000 2628.1800000000 0.9100000000 533 10202 1.0000000000 1 1 2627.7000000000 165.2500000000 12 100 165.2500000000 False False 87 255 265 181 229 126 92 75 343 99 70 161 10959 2651.7800000000 143 10959 27 23 2650.7200000000 2652.5100000000 1.7900000000 542 8981 0.6666666666 3 3 2651.7000000000 109.8782154758 23 100 141.3478260869 False False 84 147 199 67 75 150 154 141 108 174 104 354 103 200 141 219 107 149 144 211 66 70 84 10960 2668.1900000000 143 10960 29 24 2667.4200000000 2669.2700000000 1.8500000000 546 4936 0.4166666666 14 60 2668.1800000000 666.9912610557 24 100 279.8750000000 False False 108 514 387 221 425 213 131 232 107 561 115 65 120 121 180 721 101 123 888 168 870 71 90 185 10961 2692.4000000000 143 10961 21 20 2691.6500000000 2693.7700000000 2.1200000000 554 6166 0.5714285714 2 7 2692.4000000000 162.4787085438 20 100 141.8000000000 False False 81 186 184 97 173 97 120 63 219 89 64 103 174 57 89 313 77 228 331 91 10962 2696.2200000000 143 10962 10 8 2695.5100000000 2697.0900000000 1.5800000000 555 10197 1.0000000000 1 1 2696.2200000000 90.7500000000 8 50 90.7500000000 False False 57 74 64 251 51 73 61 95 10963 2701.0700000000 143 10963 27 27 2700.6400000000 2701.9500000000 1.3100000000 556 4883 0.4375000000 4 16 2701.1000000000 483.1366515572 27 100 264.8148148148 False False 195 408 308 271 277 417 193 65 214 206 396 227 201 451 171 284 177 93 329 96 217 341 515 476 145 205 272 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 10964 2716.4500000000 143 10964 11 10 2715.3400000000 2716.9600000000 1.6200000000 561 4902 0.8550724637 30 138 2716.5000000000 2906.4354393886 10 100 1076.7000000000 False False 74 2001 57 1364 1636 51 80 70 1071 4363 10965 2722.0100000000 143 10965 83 74 2721.1200000000 2725.4500000000 4.3300000000 562 4841 36.0000000000 1 1 2722.0100000000 377.3108108108 74 100 377.3108108108 False False 129 234 80 131 206 182 117 3687 145 247 54 69 146 155 115 272 103 58 163 171 213 348 2312 326 95 68 112 1962 407 70 120 313 117 100 641 121 333 52 416 383 229 126 130 202 326 81 99 161 97 103 194 115 215 106 115 130 178 105 146 94 118 67 2371 84 141 6325 112 77 106 60 155 105 179 96 10966 2733.4500000000 143 10966 35 34 2732.2600000000 2734.4200000000 2.1600000000 565 4810 3.3333333333 1 3 2733.5100000000 172.2047475454 34 100 187.8529411764 False False 237 74 137 52 276 268 76 231 685 91 63 68 86 85 53 85 61 58 69 126 82 113 178 78 617 697 184 271 75 102 67 403 530 109 10967 2738.8800000000 143 10967 30 28 2737.7100000000 2739.8900000000 2.1800000000 566 10198 0.6666666666 2 3 2739.1400000000 109.7250616642 28 100 97.1428571428 False False 129 118 139 74 69 93 105 58 120 67 105 102 179 97 125 100 117 55 80 92 127 83 93 58 103 61 60 111 10968 2742.5800000000 143 10968 5 5 2742.0700000000 2743.0500000000 0.9800000000 567 4866 0.7727272727 23 44 2742.4400000000 482.1564887440 5 100 510.2000000000 False False 469 315 399 282 1086 10969 2751.6800000000 143 10969 9 9 2751.1900000000 2752.1200000000 0.9300000000 568 7144 0.2727272727 10 11 2751.5100000000 125.4883544890 9 100 83.8888888888 False False 80 99 68 66 53 109 83 53 144 10970 2757.4600000000 143 10970 9 8 2756.3800000000 2758.2800000000 1.9000000000 570 10194 1.0000000000 1 1 2757.4600000000 66.3750000000 8 40 66.3750000000 False False 65 60 78 63 55 64 85 61 10971 2769.8000000000 143 10971 8 7 2769.5600000000 2770.1400000000 0.5800000000 572 10195 1.0000000000 1 1 2769.8000000000 75.4285714285 7 50 75.4285714285 False False 66 81 104 65 81 58 73 10972 2799.4300000000 143 10972 9 8 2798.8500000000 2800.2300000000 1.3800000000 578 10196 1.0000000000 1 1 2799.4300000000 69.2500000000 8 33 69.2500000000 False False 83 68 75 76 65 62 69 56 10973 2802.3400000000 143 10973 26 24 2801.0300000000 2804.2100000000 3.1800000000 578 7914 0.5555555555 6 9 2802.3400000000 381.8880921592 24 100 230.4583333333 False False 150 356 289 267 191 318 139 142 99 361 147 133 290 168 118 115 380 174 306 493 408 93 142 252 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 10974 2807.0300000000 143 10974 5 5 2806.9400000000 2807.3800000000 0.4400000000 579 5267 0.7272727272 13 55 2807.0300000000 598.3459926836 5 100 1091.6000000000 False False 1512 673 624 718 1931 10975 2809.7300000000 143 10975 32 29 2808.2500000000 2812.0500000000 3.8000000000 579 5265 0.3478260869 5 23 2809.4600000000 593.1616725743 29 100 230.6896551724 False False 186 255 356 63 128 206 322 286 60 78 219 248 270 184 640 189 388 216 107 74 365 85 197 308 348 378 121 191 222 10976 2832.9800000000 143 10976 5 5 2832.5500000000 2833.3600000000 0.8100000000 585 5158 0.8395061728 23 162 2833.0900000000 3312.7723978499 5 100 5110.8000000000 False False 5398 2634 3797 2522 11203 10977 2860.2200000000 143 10977 12 12 2859.3800000000 2861.1600000000 1.7800000000 591 10192 1.0000000000 1 1 2860.2200000000 93.5833333333 12 80 93.5833333333 False False 98 104 116 56 78 59 193 72 58 89 65 135 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 10978 2866.2700000000 143 10978 5 5 2865.9600000000 2866.5300000000 0.5700000000 593 5203 0.7200000000 16 75 2866.2700000000 712.1301698431 5 100 851.6000000000 False False 807 454 650 449 1898 10979 2877.6200000000 143 10979 13 12 2876.8500000000 2878.9100000000 2.0600000000 595 7895 0.3333333333 2 6 2877.5200000000 211.8222461924 12 80 117.5833333333 False False 136 127 140 104 91 68 261 112 60 147 72 93 10980 2887.7600000000 143 10980 21 16 2885.7900000000 2888.8500000000 3.0600000000 597 10193 1.0000000000 1 1 2887.7600000000 77.5625000000 16 100 77.5625000000 False False 84 111 76 76 93 51 56 64 61 71 110 65 69 81 74 99 10981 2914.0200000000 143 10981 22 17 2912.4500000000 2915.0200000000 2.5700000000 602 8082 0.6666666666 2 3 2914.0200000000 103.4738008000 17 67 77.9411764705 False False 62 74 67 68 64 105 66 111 85 72 91 71 53 91 88 64 93 10982 2927.5700000000 143 10982 24 24 2926.5400000000 2929.9300000000 3.3900000000 603 7896 0.2142857142 4 14 2927.4100000000 393.1264200525 24 100 162.2083333333 False False 452 61 171 217 79 412 200 74 57 133 162 158 65 62 436 102 89 270 63 84 79 186 123 158 10983 2936.3200000000 143 10983 23 22 2935.1800000000 2937.3900000000 2.2100000000 604 7133 0.6000000000 6 10 2936.3300000000 272.3167079432 22 100 167.3181818181 False False 139 162 181 100 62 193 122 197 131 171 311 107 187 99 285 164 187 271 260 71 116 165 10984 2963.5600000000 143 10984 31 28 2962.4600000000 2964.5100000000 2.0500000000 612 9992 1.0000000000 2 2 2963.4800000000 106.0290061346 28 83 88.7857142857 False False 60 148 132 99 65 92 89 126 62 67 56 81 76 81 59 63 149 167 79 68 62 68 85 74 59 110 155 54 10985 3003.2800000000 143 10985 6 6 3002.9700000000 3004.1400000000 1.1700000000 621 10187 0.5000000000 4 4 3003.4700000000 100.0000000000 6 50 98.1666666666 False False 112 80 89 194 64 50 10986 3021.9600000000 143 10986 12 11 3019.8300000000 3023.1100000000 3.2800000000 624 10190 1.0000000000 2 2 3022.2800000000 100.0000000000 11 67 90.7272727272 False False 96 109 92 135 58 56 169 84 53 86 60 10987 3057.0400000000 143 10987 13 13 3056.0300000000 3057.5100000000 1.4800000000 632 10188 1.0000000000 2 4 3056.9500000000 177.0321354260 13 67 138.7692307692 False False 238 110 145 211 118 74 88 71 339 121 117 63 109 10988 3085.7100000000 143 10988 69 63 3084.3400000000 3087.8600000000 3.5200000000 638 5231 2.0000000000 1 1 3085.7100000000 155.8888888888 63 100 155.8888888888 False False 239 87 132 257 324 131 129 264 168 57 132 251 225 102 210 260 348 77 182 117 124 121 134 287 95 64 161 100 80 69 166 81 64 93 145 138 219 283 119 176 134 337 188 220 65 130 87 351 85 113 77 69 95 168 77 137 111 209 86 56 281 172 162 10989 3095.6700000000 143 10989 5 5 3095.0300000000 3095.9000000000 0.8700000000 641 5118 0.6363636363 19 55 3095.7300000000 410.4345066951 5 100 471.2000000000 False False 592 193 374 239 958 10990 3346.8400000000 143 10990 72 63 3344.2500000000 3349.9700000000 5.7200000000 697 5132 0.2878787878 18 66 3346.2800000000 1735.6101709224 63 100 383.9365079365 False False 113 105 70 421 416 127 97 229 2116 66 634 508 126 85 59 332 351 983 139 450 169 110 127 495 308 62 96 1160 85 374 124 95 295 80 155 130 467 166 186 531 185 968 1190 79 450 524 668 65 121 319 77 77 73 102 775 120 3795 63 278 402 110 810 295 10991 983.9500000000 144 10991 17 12 982.8600000000 985.4700000000 2.6100000000 1 10191 1.0000000000 1 1 983.9500000000 101.8333333333 12 33 101.8333333333 False False 73 140 70 87 92 109 78 85 108 214 94 72 10992 998.7600000000 144 10992 94 94 998.4400000000 999.3100000000 0.8700000000 6 6782 1.0000000000 3 11 998.7600000000 998.5344475647 94 100 5247.8936170212 False False 5225 5159 4874 5984 5405 5962 5472 6160 6073 3998 5801 7575 5007 6250 5089 4925 5890 5303 6940 6037 5118 5038 5468 5920 6333 4682 3274 6095 4518 5039 6000 3249 4634 4896 4730 4575 5645 4621 5132 4306 6860 6471 4331 4974 6230 5934 5091 4827 4470 4697 4712 4750 5678 5611 6270 6774 5229 5059 4427 3720 5274 6110 5248 5648 3602 5504 5346 4811 4755 5660 6829 5577 4713 5032 4704 4999 5052 4760 4296 4182 3628 4864 6559 3417 5962 5074 5654 5280 5062 6305 4825 6759 5334 3960 10993 1044.9900000000 144 10993 35 33 1044.1200000000 1045.9500000000 1.8300000000 20 10183 1.0000000000 1 1 1044.9900000000 92.9090909090 33 83 92.9090909090 False False 66 82 101 95 96 87 82 137 80 74 82 66 135 61 82 126 140 95 79 127 74 83 73 73 50 70 70 154 90 155 71 70 140 10994 1060.7100000000 144 10994 5 5 1060.5100000000 1060.8100000000 0.3000000000 21 27 0.6956521739 28 46 1060.6400000000 869.9686039656 5 100 3054.0000000000 False False 2908 2769 3020 2267 4306 10995 1070.3700000000 144 10995 68 58 1068.9200000000 1072.4400000000 3.5200000000 23 10184 1.0000000000 1 1 1070.3700000000 106.6896551724 58 100 106.6896551724 False False 65 148 81 92 109 133 63 73 137 71 138 70 107 160 101 62 91 98 132 137 65 60 106 162 106 106 152 159 187 83 79 124 173 117 105 60 130 71 125 99 59 239 91 115 85 141 70 59 86 160 117 94 149 84 57 70 96 79 10996 1087.5600000000 144 10996 39 30 1086.2000000000 1088.6300000000 2.4300000000 27 10185 1.0000000000 1 1 1087.5600000000 82.5333333333 30 100 82.5333333333 False False 132 75 87 50 63 74 153 55 144 69 86 62 150 129 84 104 81 58 66 53 64 68 79 58 72 69 65 83 68 75 10997 1091.8300000000 144 10997 33 33 1090.8900000000 1093.1500000000 2.2600000000 27 54 0.4000000000 10 15 1091.5900000000 184.0813914074 33 100 163.4848484848 False False 70 60 824 61 74 72 75 71 99 107 426 117 469 108 100 61 150 54 74 129 67 65 69 59 136 54 65 407 990 79 51 71 81 10998 1103.6900000000 144 10998 88 84 1102.9200000000 1104.2300000000 1.3100000000 30 83 3.0000000000 1 1 1103.6900000000 157.5238095238 84 100 157.5238095238 False False 108 137 95 95 208 120 91 161 196 100 104 181 123 233 191 95 82 178 185 158 119 155 85 224 114 66 99 113 175 200 231 67 179 163 112 94 209 211 96 163 128 174 311 119 84 188 120 79 96 136 135 149 210 81 173 185 204 260 212 233 88 81 115 111 175 140 240 135 248 345 262 253 130 147 136 272 219 103 123 115 161 222 92 326 10999 1115.2400000000 144 10999 45 41 1113.7100000000 1116.4000000000 2.6900000000 33 10186 1.0000000000 1 1 1115.2400000000 136.9512195121 41 100 136.9512195121 False False 57 140 213 87 236 99 154 259 115 130 63 56 142 56 195 169 58 84 150 93 278 76 72 132 177 65 151 109 120 280 328 184 142 56 130 70 181 186 135 104 83 11000 1131.5900000000 144 11000 71 67 1130.8000000000 1132.9200000000 2.1200000000 36 6468 2.0000000000 1 2 1131.5400000000 103.0937666997 67 100 166.4328358208 False False 166 143 136 105 205 106 66 235 175 130 201 87 75 80 183 136 338 248 115 182 288 264 133 105 224 99 98 87 95 275 78 207 195 198 212 56 197 161 228 276 69 249 127 180 165 268 275 123 101 226 124 104 158 124 124 126 87 242 136 81 96 433 162 53 71 188 471 11001 1146.1000000000 144 11001 26 21 1145.3600000000 1146.6800000000 1.3200000000 40 10180 1.0000000000 1 1 1146.1000000000 96.7619047619 21 100 96.7619047619 False False 58 116 105 79 85 89 77 97 66 134 58 82 61 157 96 137 73 53 244 86 79 11002 1178.4700000000 144 11002 41 41 1177.0100000000 1181.7200000000 4.7100000000 49 114 0.7333333333 3 30 1178.2800000000 14252.2265052891 41 100 6174.3170731707 False False 14046 667 394 1294 8271 14782 2096 553 13083 5067 1577 2585 9132 10756 248 10998 9226 1527 15896 15299 13772 12702 9910 1048 285 14534 10087 5809 4132 1031 10723 15314 476 423 870 829 225 2309 6640 3214 1317 11003 1197.6700000000 144 11003 79 78 1197.1000000000 1199.1800000000 2.0800000000 53 140 2.1428571428 4 7 1197.6200000000 213.8812543705 78 100 827.5256410256 False False 1021 1278 1080 216 100 2114 1425 1655 437 175 192 1304 288 1104 628 148 242 1204 841 1381 614 1556 456 525 523 677 1668 508 771 924 1019 702 1698 1179 765 1305 231 763 581 583 501 1095 1549 173 186 655 382 375 1438 860 1056 272 1095 362 782 601 842 1054 153 1334 364 1343 1020 1907 985 742 469 1708 1203 1987 770 208 716 390 686 152 184 1067 11004 1202.9900000000 144 11004 45 41 1202.0000000000 1204.0900000000 2.0900000000 55 10181 1.0000000000 1 1 1202.9900000000 222.9756097560 41 83 222.9756097560 False False 161 93 245 69 77 291 346 314 51 787 108 77 118 119 242 183 274 74 110 79 101 81 549 709 153 283 167 94 565 313 74 625 170 98 109 574 160 77 159 97 166 11005 1208.5400000000 144 11005 106 88 1206.8500000000 1210.1800000000 3.3300000000 56 10182 1.0000000000 1 1 1208.5400000000 1354.5568181818 88 100 1354.5568181818 False False 1210 859 1759 2224 2473 1775 310 1172 1104 3155 2892 784 1903 555 1545 768 497 782 1161 514 329 670 1148 866 1090 5497 789 741 376 632 5027 636 1522 737 919 2509 770 1905 679 981 470 1762 551 1909 1050 2914 541 1370 2530 2304 1394 1164 1444 1008 1344 633 2133 548 3556 658 1327 622 449 1175 1555 909 2749 1622 561 877 573 423 474 860 2557 717 675 4996 580 960 959 1452 1161 2190 630 721 1943 936 11006 1253.6600000000 144 11006 88 88 1252.9900000000 1254.4000000000 1.4100000000 71 187 1.0000000000 5 22 1253.6400000000 1567.1210926582 88 100 7635.3295454545 False False 4367 2193 1826 11037 9427 3923 8976 8170 3015 1107 18933 19481 9085 5227 9323 1730 2718 14121 17497 5445 6191 3104 10169 11302 14979 630 25140 3290 6119 1327 574 2676 11535 1253 3818 7894 2599 7518 2139 19854 3465 14441 2152 11873 27362 20488 4289 8751 9245 16308 24084 13257 16512 2245 7826 898 11778 6074 14519 1031 1331 1768 2709 6357 11859 6157 8289 2688 1882 2635 1714 3570 818 3248 421 4856 9119 987 5235 5401 5606 11738 3293 18026 1872 20074 12450 1496 11007 1259.4000000000 144 11007 94 94 1259.0600000000 1259.8100000000 0.7500000000 72 5975 0.7586206896 21 29 1259.3800000000 386.5883958559 94 100 1293.3297872340 False False 1143 1228 976 865 917 1695 1326 1581 1765 4758 784 1374 754 1626 884 1573 1478 1065 1169 1707 1287 995 1078 1391 1191 1159 2591 1219 1030 725 1460 3873 1030 1157 874 1216 889 990 1034 921 1429 1638 756 1211 1035 1353 800 955 1354 1107 803 826 856 995 1233 1289 1334 940 1030 795 768 1484 764 1427 970 1398 1348 899 758 1258 1715 969 927 1168 1036 1068 1235 1547 913 1264 2930 1323 1122 5657 1667 763 1247 1063 1071 939 976 1298 975 1109 11008 1267.2000000000 144 11008 12 11 1266.8600000000 1267.9100000000 1.0500000000 75 247 0.8333333333 11 18 1267.1400000000 252.6294777548 11 100 229.4545454545 False False 336 119 216 177 97 96 671 158 65 220 369 11009 1271.9000000000 144 11009 10 7 1270.8800000000 1272.6600000000 1.7800000000 76 267 2.0000000000 1 1 1271.9000000000 92.0000000000 7 100 92.0000000000 False False 81 64 76 85 134 122 82 11010 1274.8200000000 144 11010 5 5 1274.5600000000 1275.2700000000 0.7100000000 77 231 3.6666666666 3 3 1274.9100000000 100.0000000000 5 100 170.0000000000 False False 210 141 108 188 203 11011 1290.5400000000 144 11011 7 7 1290.1300000000 1290.9600000000 0.8300000000 83 10339 1.0000000000 1 1 1290.5400000000 76.5714285714 7 67 76.5714285714 False False 66 107 85 62 92 57 67 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 11012 1292.5800000000 144 11012 15 15 1292.3200000000 1293.5700000000 1.2500000000 84 6012 0.5000000000 3 18 1292.7900000000 2066.5042694097 15 50 952.0000000000 False False 1531 1275 893 207 74 65 1439 2435 266 509 489 3916 392 124 665 11013 1296.2400000000 144 11013 61 60 1295.7700000000 1297.6600000000 1.8900000000 85 339 4.0000000000 1 1 1296.2400000000 2604.5666666666 60 100 2604.5666666666 False False 9760 656 62 513 1154 210 4662 9294 1829 270 138 119 8501 3453 70 90 1034 1502 8890 6872 65 220 109 8448 147 67 6068 1182 11007 4354 7257 6753 4589 697 108 5772 6718 2977 2767 70 844 83 7386 65 7273 104 68 672 507 505 135 517 229 326 2717 75 3832 1400 731 351 11014 1302.0000000000 144 11014 53 47 1300.6800000000 1303.1100000000 2.4300000000 89 351 0.6666666666 5 12 1302.0100000000 1030.9338011654 47 100 309.3829787234 False False 74 188 71 86 66 2724 327 200 138 59 71 227 116 66 72 89 175 1654 144 1471 151 161 62 228 218 188 194 175 72 204 230 113 101 53 68 116 213 71 78 62 1187 77 1997 105 179 147 73 11015 1309.8900000000 144 11015 9 9 1309.5200000000 1310.2300000000 0.7100000000 90 10338 1.0000000000 1 1 1309.8900000000 64.4444444444 9 33 64.4444444444 False False 56 77 62 54 72 56 72 62 69 11016 1316.7200000000 144 11016 26 24 1315.9400000000 1317.5400000000 1.6000000000 93 10342 1.0000000000 1 1 1316.7200000000 63.5833333333 24 80 63.5833333333 False False 67 61 65 54 72 56 56 74 69 62 67 60 72 74 52 55 58 71 77 52 68 59 53 72 11017 1320.3200000000 144 11017 9 9 1319.7900000000 1320.7000000000 0.9100000000 95 288 0.3333333333 9 9 1320.3100000000 100.0000000000 9 50 68.5555555555 False False 58 80 91 59 52 63 94 61 59 11018 1335.6700000000 144 11018 5 5 1335.4100000000 1335.8800000000 0.4700000000 103 408 13.6666666666 2 3 1335.6700000000 339.0806119502 5 100 463.2000000000 False False 685 438 432 289 472 11019 1346.2800000000 144 11019 84 77 1345.7000000000 1347.4200000000 1.7200000000 110 387 0.5000000000 6 8 1346.3000000000 117.3034488384 77 100 181.0909090909 False False 118 232 525 153 377 430 59 469 131 74 114 171 364 141 173 78 67 175 191 114 53 156 87 60 351 57 293 86 122 164 78 325 118 114 69 120 203 171 72 112 193 121 73 381 109 195 102 162 95 176 132 142 150 99 677 74 217 274 138 462 766 247 198 159 137 113 103 130 101 81 191 145 95 86 57 246 150 11020 1351.1200000000 144 11020 65 58 1350.3600000000 1351.5800000000 1.2200000000 111 5335 3.0000000000 1 1 1351.1200000000 338.8103448275 58 100 338.8103448275 False False 79 213 90 197 75 953 562 271 352 143 192 127 51 83 119 79 134 2720 285 89 2516 66 120 109 185 79 100 86 225 222 188 301 709 65 126 304 323 132 138 246 187 396 63 119 70 135 59 73 110 80 4420 134 70 126 59 292 114 90 11021 1355.3000000000 144 11021 5 5 1355.0000000000 1355.6400000000 0.6400000000 114 446 2.0000000000 1 1 1355.3000000000 155.8000000000 5 100 155.8000000000 False False 254 109 133 77 206 11022 1369.1800000000 144 11022 26 20 1368.0400000000 1370.1200000000 2.0800000000 118 10340 1.0000000000 1 1 1369.1800000000 91.3000000000 20 83 91.3000000000 False False 68 92 71 177 95 62 52 59 66 116 64 94 59 58 196 64 61 130 126 116 11023 1376.4600000000 144 11023 8 7 1376.1900000000 1376.9100000000 0.7200000000 119 10341 1.0000000000 1 1 1376.4600000000 71.2857142857 7 33 71.2857142857 False False 96 60 62 76 83 58 64 11024 1391.2100000000 144 11024 74 72 1390.7700000000 1392.0900000000 1.3200000000 125 477 0.8400000000 22 25 1391.2200000000 123.8049008558 72 100 263.8472222222 False False 198 354 144 212 129 213 224 285 250 134 120 471 94 559 240 169 333 618 265 327 228 195 203 523 133 268 235 683 144 191 354 377 239 560 129 216 171 338 151 288 199 65 114 230 221 185 509 177 174 664 138 158 167 469 95 381 106 168 368 253 199 350 313 273 388 607 143 211 203 190 176 138 11025 1406.4000000000 144 11025 6 5 1406.0200000000 1406.7600000000 0.7400000000 130 10344 1.0000000000 1 1 1406.4000000000 106.2000000000 5 33 106.2000000000 False False 113 109 196 56 57 11026 1411.8700000000 144 11026 75 72 1411.2300000000 1412.6800000000 1.4500000000 132 521 0.9130434782 20 23 1411.8800000000 121.8421200250 72 100 249.5277777777 False False 231 426 156 222 108 183 241 225 319 130 154 393 144 341 178 177 202 563 309 315 185 228 258 473 110 246 205 639 201 185 328 354 329 389 126 199 212 376 257 257 186 76 118 278 213 219 458 124 175 517 246 117 153 357 121 261 129 162 345 290 179 256 283 284 265 470 195 161 247 169 215 123 11027 1418.9100000000 144 11027 43 38 1418.2000000000 1419.2700000000 1.0700000000 135 10345 1.0000000000 1 1 1418.9100000000 87.1842105263 38 83 87.1842105263 False False 89 90 113 204 67 86 64 87 82 89 72 66 60 93 74 89 60 74 85 106 67 88 95 87 61 99 140 97 88 69 68 137 105 66 73 69 100 54 11028 1422.0000000000 144 11028 92 88 1421.5500000000 1424.0600000000 2.5100000000 136 515 0.8333333333 8 18 1421.9600000000 286.4947986969 88 100 784.9772727272 False False 953 936 628 581 349 1535 110 1253 1413 356 435 290 385 583 610 614 768 202 575 1581 1373 323 1334 1035 1175 219 750 1171 64 427 185 839 1712 402 1402 1340 867 1272 1157 1990 1230 751 520 1379 827 662 512 809 359 511 1208 655 413 1429 987 574 547 1497 588 478 438 764 1551 121 515 1233 478 1099 891 1443 693 723 367 989 137 1362 63 330 1770 99 1120 514 797 465 425 457 544 560 11029 1455.3300000000 144 11029 95 92 1454.5900000000 1456.3600000000 1.7700000000 149 10343 1.0000000000 1 1 1455.3300000000 147.6413043478 92 100 147.6413043478 False False 190 179 161 140 164 189 256 220 269 167 208 154 79 152 115 124 123 200 134 110 126 116 92 214 104 163 283 162 117 89 112 158 244 117 129 125 89 165 95 321 107 215 100 153 249 165 108 118 193 141 79 105 231 167 196 129 155 100 101 132 129 127 80 107 81 101 114 146 159 168 90 175 78 124 122 84 53 149 402 159 121 203 117 124 56 173 151 136 131 195 142 87 11030 1462.6500000000 144 11030 89 81 1461.6500000000 1464.6300000000 2.9800000000 150 623 35.0000000000 1 1 1462.6500000000 923.8148148148 81 100 923.8148148148 False False 155 428 5114 1784 1680 5557 74 380 5741 110 537 1142 97 263 2818 74 1197 1396 129 212 880 193 339 480 2719 96 534 730 1588 71 185 1678 1145 1172 105 181 441 2476 516 1247 123 1509 667 394 152 297 1397 1047 686 121 108 611 173 1221 955 1226 128 2454 106 509 2093 218 1941 4037 507 327 149 183 322 134 185 68 113 214 512 91 113 342 121 133 3478 11031 1477.3700000000 144 11031 88 88 1476.7000000000 1478.2600000000 1.5600000000 156 736 0.8803418803 54 117 1477.3100000000 902.6364598685 88 100 2218.0113636363 False False 4945 2984 2764 1418 621 5409 122 2871 4301 973 1791 683 452 6290 592 2629 2549 680 1478 5692 2864 4561 1926 1789 996 602 1913 2746 155 2306 630 3096 1637 1378 3662 1798 4312 2811 2062 1177 2657 718 3043 1351 2070 1030 4816 2298 403 723 3213 1655 1297 2557 1597 1448 946 2832 1092 1869 1889 2418 2669 162 593 6851 898 4088 2310 3713 3405 3920 1038 4070 629 4903 194 998 5334 96 3117 1217 4123 1612 2442 825 624 1767 11032 1482.6800000000 144 11032 7 6 1482.2000000000 1483.0700000000 0.8700000000 158 10349 1.0000000000 1 1 1482.6800000000 70.8333333333 6 80 70.8333333333 False False 88 65 59 64 52 97 11033 1487.2200000000 144 11033 10 9 1486.4800000000 1488.1700000000 1.6900000000 159 10348 1.0000000000 1 1 1487.2200000000 68.0000000000 9 67 68.0000000000 False False 62 87 56 71 76 66 71 57 66 11034 1493.8600000000 144 11034 7 7 1493.7100000000 1493.9900000000 0.2800000000 161 10350 1.0000000000 1 1 1493.8600000000 80.0000000000 7 60 80.0000000000 False False 76 128 72 57 91 58 78 11035 1502.3000000000 144 11035 17 17 1501.6800000000 1502.8300000000 1.1500000000 162 6495 0.8421052631 17 19 1502.4600000000 194.3392397108 17 100 289.4705882352 False False 65 310 326 185 416 368 97 222 184 193 325 209 364 703 159 419 376 11036 1509.3000000000 144 11036 18 18 1509.0200000000 1509.8000000000 0.7800000000 165 627 0.5384615384 21 26 1509.3400000000 233.4729298494 18 100 185.2222222222 False False 128 179 60 125 343 131 69 220 205 243 247 109 171 233 255 175 255 186 11037 1514.6000000000 144 11037 29 23 1513.5800000000 1515.8400000000 2.2600000000 166 10346 1.0000000000 1 1 1514.6000000000 111.5652173913 23 100 111.5652173913 False False 95 291 67 74 192 55 129 144 57 169 94 86 65 120 66 61 71 122 144 63 244 69 88 11038 1519.1500000000 144 11038 9 7 1518.4900000000 1519.8600000000 1.3700000000 169 10347 0.6666666666 2 3 1519.0000000000 151.9274806554 7 50 154.2857142857 False False 71 125 113 239 237 97 198 11039 1524.1500000000 144 11039 83 83 1523.5600000000 1524.9100000000 1.3500000000 170 688 0.7391304347 6 23 1524.5600000000 5504.8948598600 83 100 648.9277108433 False False 387 310 438 118 364 492 299 185 287 11514 530 131 100 481 121 369 202 433 156 145 566 270 593 275 5523 821 86 176 255 4225 305 285 250 189 298 111 496 281 264 255 96 586 116 257 525 155 58 271 435 333 114 245 77 78 254 79 318 75 57 179 121 713 543 191 262 127 316 52 61 325 3288 173 168 8604 134 246 88 138 219 153 237 452 356 11040 1528.5600000000 144 11040 83 83 1528.1000000000 1529.5600000000 1.4600000000 171 854 0.9411764705 23 34 1528.5800000000 382.2953831588 83 100 761.4819277108 False False 804 785 341 786 313 915 316 970 835 947 790 536 833 388 536 902 534 972 1375 1448 392 655 851 1181 1489 798 185 273 493 1247 396 1050 980 573 721 808 2193 1219 621 458 1122 1868 1022 536 607 316 782 1833 857 881 964 560 508 751 1647 850 420 212 348 1124 212 508 1419 458 594 744 706 374 643 298 553 903 146 1136 153 1087 665 590 749 377 868 440 463 11041 1545.2100000000 144 11041 57 50 1544.4300000000 1545.8300000000 1.4000000000 179 891 0.3333333333 3 12 1545.2000000000 237.8421243860 50 100 106.4000000000 False False 131 124 64 78 61 294 97 66 81 129 119 65 62 67 267 76 66 157 112 109 85 75 60 74 112 98 56 94 90 57 63 70 69 61 59 99 205 114 116 90 80 66 221 183 127 313 129 77 59 93 11042 1554.2000000000 144 11042 89 87 1552.9500000000 1554.6700000000 1.7200000000 184 817 0.3333333333 7 15 1554.2800000000 487.3014634336 87 100 220.3333333333 False False 129 164 97 315 145 104 164 175 753 268 391 133 177 90 101 224 447 282 224 224 150 284 131 202 479 243 201 119 172 369 66 374 81 245 163 212 132 85 331 234 201 203 516 166 149 232 250 126 213 455 253 264 119 244 120 209 136 329 118 218 187 226 75 148 200 151 170 254 165 204 363 87 222 417 121 120 726 226 101 61 304 198 373 121 323 70 155 11043 1562.8200000000 144 11043 22 18 1562.1800000000 1563.7100000000 1.5300000000 187 6707 6.0000000000 1 1 1562.8200000000 92.1666666666 18 83 92.1666666666 False False 109 159 56 76 104 54 81 56 71 88 77 75 145 61 206 68 67 106 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 11044 1568.0800000000 144 11044 26 26 1567.5800000000 1568.3300000000 0.7500000000 189 836 0.1351351351 25 37 1568.1200000000 230.4900357973 26 100 120.3076923076 False False 134 131 95 108 233 127 62 95 76 180 91 112 53 117 151 134 83 217 60 163 165 85 82 114 60 200 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 11045 1571.5200000000 144 11045 88 88 1570.6500000000 1572.0200000000 1.3700000000 191 1052 0.9019607843 17 51 1571.5100000000 567.7418112677 88 100 1558.0113636363 False False 903 1179 2436 1251 2545 3213 420 2673 4961 951 1833 1395 2725 778 2219 98 501 1254 5685 2228 1089 739 2767 2718 1909 471 2714 795 184 1524 479 684 2071 267 717 2083 909 1010 728 2802 950 1819 471 1554 2773 1876 513 1880 2958 1014 2772 4738 3655 939 1042 167 1004 1092 1513 251 1357 374 789 445 2715 2866 1715 2928 788 764 672 508 59 1232 392 2163 284 851 1349 198 922 3917 1350 1292 417 4497 3231 141 11046 1576.6000000000 144 11046 8 8 1575.7800000000 1577.0300000000 1.2500000000 193 10327 1.0000000000 1 1 1576.6000000000 86.3750000000 8 80 86.3750000000 False False 105 66 52 113 71 69 162 53 11047 1583.5000000000 144 11047 40 40 1583.2700000000 1584.3600000000 1.0900000000 197 1024 0.9130434782 9 23 1583.6100000000 517.3977585596 40 100 727.3750000000 False False 980 185 210 184 1024 1108 450 121 724 1596 331 482 1344 1285 642 693 238 1634 845 1251 2031 1093 101 79 868 1193 1013 1653 157 918 1146 108 194 181 250 65 670 781 938 329 11048 1601.7900000000 144 11048 84 79 1600.9400000000 1603.6700000000 2.7300000000 206 964 6.0000000000 1 1 1601.7900000000 750.5949367088 79 100 750.5949367088 False False 352 234 83 145 93 284 171 596 184 2238 82 2100 815 151 132 3148 341 289 314 411 1156 2586 163 3382 112 61 85 231 1007 266 1303 163 601 245 4127 276 723 214 1348 4152 2453 375 236 126 129 3700 1960 3699 230 388 180 171 339 214 111 222 325 117 1039 183 57 190 197 139 294 162 82 361 174 571 218 266 1255 230 1884 159 2145 201 151 11049 1608.2800000000 144 11049 5 5 1608.2500000000 1608.3800000000 0.1300000000 208 921 2.1666666666 1 6 1608.2700000000 486.7057029364 5 100 1406.4000000000 False False 1769 2825 1111 521 806 11050 1613.5000000000 144 11050 46 42 1611.9700000000 1614.1600000000 2.1900000000 210 1016 2.0000000000 1 1 1613.5000000000 226.1428571428 42 100 226.1428571428 False False 230 76 91 67 331 294 65 116 63 397 312 150 360 300 57 218 139 391 157 94 316 386 392 367 434 78 406 360 369 92 66 88 73 357 76 58 314 58 278 179 421 422 11051 1619.0300000000 144 11051 17 12 1618.1600000000 1619.6700000000 1.5100000000 215 10329 1.0000000000 1 1 1619.0300000000 71.9166666666 12 67 71.9166666666 False False 64 69 60 79 65 90 82 68 85 75 59 67 11052 1629.0900000000 144 11052 56 56 1628.2100000000 1630.5700000000 2.3600000000 220 1291 20.3333333333 1 3 1629.1100000000 822.0513721349 56 100 3882.3214285714 False False 6263 174 57 1702 1408 129 192 8937 9874 5406 1409 12425 10209 3903 315 1089 226 11442 657 120 224 352 1216 5124 545 2403 13041 7412 3316 615 12729 9467 8755 262 1307 1299 174 1052 13949 133 939 256 3557 748 963 10693 740 532 414 748 9330 5858 5361 2676 13370 1913 11053 1641.2600000000 144 11053 5 5 1641.0400000000 1641.4400000000 0.4000000000 227 7214 0.6000000000 4 5 1641.3600000000 100.0000000000 5 100 142.8000000000 False False 233 182 101 57 141 11054 1645.4100000000 144 11054 69 68 1645.1000000000 1645.9600000000 0.8600000000 228 1356 1.5000000000 1 4 1645.4100000000 1159.5516477900 68 100 476.1617647058 False False 184 181 733 108 6546 288 304 845 128 109 153 410 444 121 132 157 115 67 501 1511 234 170 1930 280 252 437 162 118 139 337 99 310 107 737 245 284 109 97 1163 343 372 277 261 129 1090 106 1294 71 99 65 105 97 69 216 120 63 143 73 1339 132 4070 132 384 160 204 134 415 169 11055 1660.2900000000 144 11055 12 10 1659.5600000000 1660.8900000000 1.3300000000 235 10328 1.0000000000 1 1 1660.2900000000 62.0000000000 10 33 62.0000000000 False False 67 64 74 51 54 63 76 58 52 61 11056 1663.6900000000 144 11056 5 5 1663.5600000000 1663.9000000000 0.3400000000 236 1145 0.7777777777 47 63 1663.6800000000 749.0870493250 5 100 1202.6000000000 False False 1593 986 759 1097 1578 11057 1666.8900000000 144 11057 71 71 1666.4000000000 1669.5200000000 3.1200000000 236 1137 0.5625000000 26 48 1666.8900000000 5972.0096623121 71 100 2549.0281690140 False False 738 535 130 178 166 193 263 786 9716 12460 900 675 5785 238 264 1021 1299 1636 9945 12744 289 93 307 2864 793 6116 323 1267 654 7349 110 5876 435 5063 16405 14656 698 623 308 135 12817 4113 12379 631 1195 158 99 284 393 61 318 849 100 882 366 539 333 150 129 250 1202 554 469 546 3315 349 8405 445 5091 445 78 11058 1692.0000000000 144 11058 12 10 1691.6800000000 1692.7500000000 1.0700000000 244 10333 1.0000000000 1 1 1692.0000000000 81.4000000000 10 100 81.4000000000 False False 65 84 97 85 105 93 53 57 62 113 11059 1700.7600000000 144 11059 30 26 1700.0000000000 1701.4700000000 1.4700000000 248 1561 5.0000000000 1 1 1700.7600000000 124.2692307692 26 100 124.2692307692 False False 91 406 60 53 66 54 66 348 64 246 57 81 70 75 71 79 92 61 55 222 173 408 109 69 77 78 11060 1706.8600000000 144 11060 25 25 1706.2300000000 1707.1300000000 0.9000000000 250 10332 1.0000000000 1 1 1706.8600000000 130.3200000000 25 100 130.3200000000 False False 53 131 86 172 66 64 71 181 138 258 99 119 97 138 73 123 190 135 55 72 120 385 151 208 73 11061 1709.8600000000 144 11061 84 79 1708.9700000000 1710.6800000000 1.7100000000 251 10331 1.0000000000 1 1 1709.8600000000 137.6835443037 79 100 137.6835443037 False False 103 113 182 116 108 199 178 170 231 159 212 158 110 117 94 159 191 222 167 76 176 157 171 136 129 191 65 126 126 94 119 169 85 104 98 242 100 108 95 228 101 65 152 80 138 107 160 119 145 123 116 135 153 130 100 101 67 88 166 107 268 68 181 95 116 113 62 150 206 125 193 153 141 154 142 121 184 134 134 11062 1713.5300000000 144 11062 5 5 1713.4500000000 1713.7000000000 0.2500000000 252 10330 1.0000000000 1 1 1713.5300000000 95.4000000000 5 100 95.4000000000 False False 129 57 52 129 110 11063 1717.8800000000 144 11063 18 16 1716.3700000000 1718.4700000000 2.1000000000 254 7230 1.5000000000 1 2 1718.0100000000 128.8446373740 16 83 95.5000000000 False False 74 58 92 62 58 149 70 146 72 66 68 73 51 270 91 128 11064 1722.6600000000 144 11064 24 21 1722.4100000000 1723.5200000000 1.1100000000 256 1459 25.0000000000 1 1 1722.6600000000 660.3809523809 21 100 660.3809523809 False False 4229 76 64 58 75 81 2080 1664 63 86 159 51 69 97 155 52 1197 3394 84 79 55 11065 1726.6800000000 144 11065 20 18 1726.1000000000 1727.5500000000 1.4500000000 257 10337 1.0000000000 1 1 1726.6800000000 62.1111111111 18 83 62.1111111111 False False 75 63 72 55 58 57 59 62 67 70 66 60 64 58 63 60 55 54 11066 1733.4000000000 144 11066 8 7 1732.3500000000 1733.6800000000 1.3300000000 259 1805 0.7317073170 4 41 1733.3600000000 680.1429209296 7 100 1071.4285714285 False False 1857 1150 64 1322 1047 1994 66 11067 1738.3000000000 144 11067 23 22 1737.7500000000 1738.8000000000 1.0500000000 260 10336 1.0000000000 1 1 1738.3000000000 89.4090909090 22 100 89.4090909090 False False 81 84 85 86 129 78 82 75 76 74 106 69 78 177 94 85 60 70 87 80 96 115 11068 1744.6500000000 144 11068 31 29 1742.7200000000 1745.2600000000 2.5400000000 263 10335 1.0000000000 1 1 1744.6500000000 135.1034482758 29 100 135.1034482758 False False 98 60 156 54 476 74 85 79 147 224 192 181 63 106 130 211 163 99 77 167 123 73 93 160 68 103 299 86 71 11069 1747.8000000000 144 11069 59 51 1747.0700000000 1749.9200000000 2.8500000000 265 10334 1.0000000000 1 1 1747.8000000000 146.5098039215 51 100 146.5098039215 False False 94 68 61 90 93 63 679 100 154 128 115 58 95 236 63 104 111 159 416 134 56 328 130 95 61 82 55 117 88 101 256 105 70 154 183 248 71 77 111 146 76 58 80 392 96 549 120 71 276 113 86 11070 1754.7000000000 144 11070 93 82 1753.9600000000 1755.6500000000 1.6900000000 269 1697 1.5000000000 1 2 1754.6800000000 459.9017297837 82 100 137.0487804878 False False 185 156 94 68 95 172 370 101 190 71 83 104 95 117 250 95 101 122 204 68 99 134 67 111 105 90 230 71 106 126 103 120 96 128 84 103 123 151 85 89 224 87 116 131 87 104 141 135 205 122 71 167 88 98 85 139 143 83 147 377 94 199 100 136 154 119 119 127 118 149 156 436 164 289 89 124 215 104 82 143 94 315 11071 1767.4000000000 144 11071 8 6 1766.9900000000 1768.0000000000 1.0100000000 272 7725 0.5000000000 2 4 1767.3500000000 100.0000000000 6 67 84.3333333333 False False 73 60 92 64 125 92 11072 1770.0700000000 144 11072 7 6 1769.1400000000 1770.4700000000 1.3300000000 273 8001 0.2222222222 8 9 1770.0700000000 100.0000000000 6 67 82.0000000000 False False 95 58 83 55 81 120 11073 1774.7600000000 144 11073 5 5 1774.6100000000 1775.0500000000 0.4400000000 276 1614 0.5483870967 12 31 1775.0500000000 497.9669588193 5 100 1146.8000000000 False False 1540 858 784 1017 1535 11074 1776.8800000000 144 11074 11 11 1776.3300000000 1777.2300000000 0.9000000000 276 10321 1.0000000000 1 1 1776.8800000000 77.0909090909 11 83 77.0909090909 False False 69 70 72 65 72 132 62 85 93 65 63 11075 1790.2900000000 144 11075 55 47 1789.6100000000 1792.0100000000 2.4000000000 280 2259 19.0000000000 1 1 1790.2900000000 388.5744680851 47 100 388.5744680851 False False 66 107 92 162 98 165 3475 58 79 77 73 61 66 2564 165 2411 91 68 65 62 131 69 103 93 73 81 165 63 61 65 143 91 61 112 74 65 172 56 83 2263 3803 69 56 59 60 76 111 11076 1793.4900000000 144 11076 5 5 1792.9600000000 1793.7900000000 0.8300000000 280 2260 8.0000000000 1 1 1793.4900000000 130.6000000000 5 67 130.6000000000 False False 150 89 183 89 142 11077 1800.0000000000 144 11077 5 5 1799.8000000000 1800.1100000000 0.3100000000 283 2163 2.0000000000 1 1 1800.0000000000 113.4000000000 5 67 113.4000000000 False False 95 74 208 97 93 11078 1804.6400000000 144 11078 88 88 1803.1200000000 1805.9700000000 2.8500000000 284 2051 0.8278688524 67 122 1804.6200000000 991.6805445628 88 100 3115.4545454545 False False 5331 5777 2510 7231 1198 4482 647 2231 3940 1055 1153 4874 620 3217 862 3721 7208 5656 989 6600 5961 3033 2651 1280 2146 808 1048 5118 888 2685 660 4818 2983 2901 6545 2844 4381 1798 4958 2434 6207 1315 1993 2371 1824 890 2986 2248 1000 4829 2041 732 957 6378 1828 3090 6016 6430 5049 2938 1385 2493 5838 566 1125 7597 998 4655 6110 4515 3441 2660 1814 5127 538 6209 1052 1299 6641 362 5859 813 4843 985 1971 652 880 3368 11079 1813.6400000000 144 11079 88 88 1812.2000000000 1814.4300000000 2.2300000000 287 1942 59.0000000000 1 1 1813.6400000000 6600.4431818181 88 100 6600.4431818181 False False 5286 3725 3526 11099 12133 6022 11866 7264 6872 551 7576 10607 7738 5925 10880 597 8774 10877 7896 8875 10367 4301 7496 7220 7674 601 7649 7911 10678 2635 349 4712 8349 391 11215 9874 3215 8535 3687 7359 4407 8423 2615 7677 7453 7254 5144 9145 11746 12790 7460 7584 7258 4820 10925 434 12189 10240 9978 502 1668 2142 4494 12388 10766 8467 11592 4247 3736 5667 3593 3997 225 4495 163 5460 12365 606 5804 10699 8810 7545 5471 7789 2996 7105 7772 426 11080 1817.5900000000 144 11080 13 13 1817.2200000000 1818.7700000000 1.5500000000 287 1944 3.0000000000 1 1 1817.5900000000 5106.5384615384 13 67 5106.5384615384 False False 4515 7593 63 4280 7283 5174 6011 5400 6901 6753 6350 54 6008 11081 1825.0600000000 144 11081 54 45 1824.6200000000 1825.7200000000 1.1000000000 291 6445 2.0000000000 1 1 1825.0600000000 107.0000000000 45 100 107.0000000000 False False 132 56 84 67 69 62 68 76 179 132 66 101 62 132 100 102 103 62 78 128 67 86 87 80 383 55 57 90 117 349 98 129 80 171 84 74 78 68 69 254 61 96 120 119 84 11082 1835.7400000000 144 11082 5 5 1835.3500000000 1835.8200000000 0.4700000000 294 1829 0.7282608695 21 92 1835.6200000000 835.4559223627 5 100 1626.0000000000 False False 3111 1320 1123 440 2136 11083 1840.1700000000 144 11083 87 76 1839.0100000000 1841.6500000000 2.6400000000 296 2662 28.0000000000 1 1 1840.1700000000 287.1447368421 76 100 287.1447368421 False False 72 112 128 153 68 146 231 207 142 4585 66 243 200 126 75 87 179 168 221 160 161 71 146 119 207 1516 244 156 99 79 1340 93 230 104 193 326 78 78 110 549 89 267 135 157 80 164 103 109 301 231 150 118 80 114 140 193 408 62 79 167 127 206 96 96 81 477 103 104 2818 155 209 274 85 377 129 71 11084 1848.1800000000 144 11084 6 6 1847.8800000000 1848.7700000000 0.8900000000 301 2526 6.6666666666 3 3 1848.2400000000 100.0000000000 6 100 652.1666666666 False False 1549 366 472 58 273 1195 11085 1851.2000000000 144 11085 86 81 1849.5800000000 1851.9400000000 2.3600000000 301 2520 6.6666666666 1 6 1851.3200000000 2458.7812564005 81 100 677.3209876543 False False 962 254 177 90 91 410 75 357 255 155 916 214 137 152 116 2736 1801 63 184 426 211 1331 544 901 60 192 127 151 4464 122 73 3860 736 217 127 4612 193 3032 89 3542 324 156 153 397 109 765 3029 1704 195 204 122 98 163 151 117 218 214 88 156 2566 83 279 196 267 220 127 68 305 465 1134 133 180 395 71 2094 844 77 129 2483 153 76 11086 1856.5400000000 144 11086 24 20 1856.0700000000 1856.8800000000 0.8100000000 303 10322 1.0000000000 1 1 1856.5400000000 79.1000000000 20 100 79.1000000000 False False 95 77 61 88 82 72 67 72 73 58 71 95 137 75 108 81 57 61 86 66 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 11087 1860.4400000000 144 11087 62 58 1859.6500000000 1861.1000000000 1.4500000000 304 2385 0.4844720496 53 161 1860.5200000000 2190.8357976436 58 100 682.2586206896 False False 643 88 67 221 207 65 686 71 716 98 78 2298 1119 84 314 147 1046 527 635 120 356 3595 60 3046 479 161 3422 64 2345 57 2973 196 87 68 194 536 2277 1470 70 135 108 80 92 1844 125 90 67 104 463 749 727 93 1616 517 63 1861 97 54 11088 1864.1000000000 144 11088 7 7 1863.3800000000 1864.4500000000 1.0700000000 305 10323 1.0000000000 1 1 1864.1000000000 64.5714285714 7 33 64.5714285714 False False 60 72 63 63 62 54 78 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 11089 1865.8600000000 144 11089 7 6 1865.7600000000 1866.9300000000 1.1700000000 305 2318 0.8727272727 22 110 1865.8400000000 1190.5599536879 6 100 2482.6666666666 False False 3521 2995 1764 66 2434 4116 11090 1872.0900000000 144 11090 5 5 1871.9400000000 1872.2300000000 0.2900000000 307 2310 24.0000000000 1 1 1872.0900000000 778.6000000000 5 100 778.6000000000 False False 989 594 498 792 1020 11091 1874.6700000000 144 11091 6 5 1874.0200000000 1875.2000000000 1.1800000000 308 3196 1.3333333333 3 3 1875.9400000000 100.0000000000 5 67 169.8000000000 False False 162 63 274 158 192 11092 1876.9600000000 144 11092 67 62 1876.1200000000 1877.6000000000 1.4800000000 308 3240 5.0000000000 2 7 1877.1300000000 1289.9821739063 62 100 633.3387096774 False False 421 117 199 140 236 184 288 128 1516 91 60 701 106 1433 1009 63 200 245 794 985 648 89 121 684 81 3131 85 2817 368 105 3257 2352 1954 351 100 490 1854 781 175 112 151 116 81 185 116 1907 177 69 68 105 212 987 754 162 1600 116 69 1512 513 1642 118 136 11093 1881.9600000000 144 11093 90 72 1881.1500000000 1883.8900000000 2.7400000000 311 3059 14.0000000000 1 2 1882.0000000000 425.3021283120 72 100 330.4722222222 False False 825 84 119 114 68 252 164 275 183 759 106 172 73 64 1588 1313 68 71 262 251 501 265 227 121 85 124 167 128 650 280 108 319 123 87 308 296 233 59 171 265 1497 1584 134 120 109 111 54 106 95 162 162 123 1583 75 121 117 178 99 77 89 166 210 1043 287 199 169 1096 726 113 1619 119 123 11094 1893.7200000000 144 11094 34 31 1893.0700000000 1895.1200000000 2.0500000000 313 3334 12.0000000000 1 1 1893.7200000000 124.8709677419 31 100 124.8709677419 False False 282 91 112 117 109 117 102 56 72 114 77 61 134 53 58 149 79 93 82 564 76 136 465 82 54 113 82 78 79 84 100 11095 1897.1800000000 144 11095 18 18 1896.7100000000 1897.8200000000 1.1100000000 314 3351 2.6666666666 1 3 1897.2200000000 159.6167705654 18 83 142.4444444444 False False 88 121 59 71 279 254 264 208 102 62 196 74 179 109 90 152 115 141 11096 1900.3600000000 144 11096 8 7 1899.4900000000 1900.7600000000 1.2700000000 314 10325 1.0000000000 1 1 1900.3600000000 62.5714285714 7 33 62.5714285714 False False 69 63 57 73 60 61 55 11097 1904.6900000000 144 11097 5 5 1904.2200000000 1904.9300000000 0.7100000000 315 10324 1.0000000000 1 1 1904.6900000000 86.6000000000 5 80 86.6000000000 False False 57 57 83 114 122 11098 1909.5800000000 144 11098 7 5 1908.8200000000 1909.8600000000 1.0400000000 315 3384 0.4444444444 31 36 1909.2200000000 167.6862425150 5 100 208.4000000000 False False 261 407 143 97 134 11099 1914.2700000000 144 11099 23 19 1913.6400000000 1914.8700000000 1.2300000000 316 10326 1.0000000000 1 1 1914.2700000000 71.7368421052 19 83 71.7368421052 False False 63 82 83 60 60 69 179 70 57 55 110 63 58 65 52 52 70 54 61 11100 1917.3400000000 144 11100 16 15 1916.4900000000 1917.9600000000 1.4700000000 316 2697 0.2857142857 5 14 1917.5500000000 344.1387685408 15 100 370.2000000000 False False 238 93 758 537 291 582 377 70 409 321 634 310 286 566 81 11101 1920.8500000000 144 11101 20 18 1919.9900000000 1921.4800000000 1.4900000000 316 2676 1.0000000000 5 10 1920.8400000000 208.4582393950 18 83 131.0000000000 False False 180 65 57 97 65 141 77 87 64 116 57 464 112 512 56 78 62 68 11102 1927.9600000000 144 11102 38 36 1927.2800000000 1928.8100000000 1.5300000000 322 2797 1.7500000000 4 4 1927.8000000000 103.0495369167 36 100 168.4166666666 False False 412 99 147 68 60 75 181 143 137 186 75 85 89 222 120 221 143 184 58 157 869 66 236 995 52 54 69 126 65 55 79 163 104 66 69 133 11103 1932.5200000000 144 11103 13 13 1932.0200000000 1932.8500000000 0.8300000000 323 2982 2.0000000000 1 1 1932.5200000000 71.5384615384 13 33 71.5384615384 False False 116 60 54 62 77 63 86 61 82 63 63 53 90 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11104 1940.1900000000 144 11104 89 87 1939.5200000000 1940.8700000000 1.3500000000 326 2818 0.8405797101 47 69 1940.1600000000 326.3911677416 87 100 1429.2873563218 False False 481 427 396 2641 1140 953 1404 2245 666 284 2462 2416 1227 711 1446 179 359 2683 3192 800 616 693 2521 1986 3467 325 4063 493 629 434 126 464 4345 107 693 3653 281 2101 402 6396 325 3187 353 3940 3961 2935 784 2713 1390 1945 4286 2522 2921 482 1875 99 1861 449 3357 233 82 274 412 744 1747 772 1448 453 403 1180 433 535 55 1028 543 1337 364 1077 565 644 1953 583 2482 486 3143 1993 87 11105 1944.2900000000 144 11105 5 5 1943.9700000000 1944.5100000000 0.5400000000 327 3002 0.1935483870 3 31 1946.7900000000 1625.4005347817 5 100 286.6000000000 False False 364 255 189 156 469 11106 1946.7400000000 144 11106 18 18 1945.3900000000 1947.3000000000 1.9100000000 327 3047 4.0000000000 1 1 1946.7400000000 144.0000000000 18 100 144.0000000000 False False 193 170 350 212 68 103 187 120 53 319 163 107 148 65 73 81 53 127 11107 1954.1400000000 144 11107 6 5 1953.9900000000 1954.3000000000 0.3100000000 330 3688 0.7500000000 19 32 1954.0400000000 211.1052312539 5 83 227.2000000000 False False 136 361 158 339 142 11108 1959.7400000000 144 11108 60 55 1958.7000000000 1960.4400000000 1.7400000000 332 10316 1.0000000000 1 1 1959.7400000000 114.2727272727 55 100 114.2727272727 False False 78 163 188 113 315 215 83 93 53 110 69 252 61 115 105 73 93 78 64 55 112 115 95 142 134 58 85 79 341 243 101 67 107 75 211 73 61 98 112 77 76 80 64 124 99 116 82 74 80 166 77 101 241 56 87 11109 1964.3600000000 144 11109 48 42 1963.6300000000 1965.1900000000 1.5600000000 334 3701 0.1111111111 8 27 1964.4600000000 205.1240282368 42 100 94.2380952380 False False 62 77 194 126 121 59 66 102 162 82 81 165 101 78 85 74 78 93 62 75 119 65 101 60 64 100 114 80 82 87 121 84 133 78 100 69 100 98 79 95 101 85 11110 1978.5000000000 144 11110 63 55 1977.3800000000 1979.5000000000 2.1200000000 336 3714 0.4166666666 8 12 1978.4800000000 159.4665985735 55 100 105.9090909090 False False 77 106 56 122 102 51 90 91 104 144 75 140 115 126 163 153 110 182 100 109 58 188 117 150 77 252 71 149 134 127 65 118 103 104 119 90 69 76 147 139 58 60 71 87 117 57 74 61 58 73 97 122 114 140 67 11111 1984.1300000000 144 11111 5 5 1984.0400000000 1984.1600000000 0.1200000000 338 3740 0.9551282051 61 156 1984.1200000000 1207.9516824541 5 100 1722.8000000000 False False 2321 1593 996 1142 2562 11112 1987.2800000000 144 11112 36 29 1986.1900000000 1988.2400000000 2.0500000000 338 3820 1.5000000000 2 2 1987.3600000000 100.0000000000 29 100 84.1724137931 False False 63 82 65 71 59 74 158 110 84 96 62 69 65 66 140 58 64 65 95 125 171 53 71 54 81 54 78 140 68 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 11113 1997.3100000000 144 11113 89 88 1996.6300000000 1997.7600000000 1.1300000000 341 3840 0.9240506329 29 79 1997.3400000000 452.3698997472 88 100 1020.1704545454 False False 324 597 1143 2335 1299 1178 599 1530 1739 681 1211 4111 1292 586 978 99 936 3150 1150 828 1948 725 1453 1561 1241 311 1578 1420 409 528 297 1184 1132 226 987 966 220 595 658 2371 416 969 356 549 1814 927 469 1483 1184 2080 1945 967 932 542 819 154 1805 2061 3035 125 471 309 361 1225 1342 963 424 1383 591 654 779 485 62 1106 444 830 627 378 1897 562 1073 1046 441 423 522 1779 1219 171 11114 2003.0600000000 144 11114 7 7 2002.9000000000 2003.3900000000 0.4900000000 344 3914 3.5000000000 2 2 2003.1200000000 100.0000000000 7 100 143.8571428571 False False 102 258 151 255 127 59 55 11115 2045.7100000000 144 11115 35 25 2044.8500000000 2047.1800000000 2.3300000000 359 3422 1.0000000000 2 3 2045.7100000000 114.3166021297 25 100 73.6800000000 False False 69 65 65 147 66 69 66 105 55 67 80 72 72 72 57 66 51 72 60 62 65 79 114 72 74 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11116 2079.0600000000 144 11116 88 88 2078.4700000000 2080.3200000000 1.8500000000 374 3443 0.7272727272 43 99 2079.0900000000 670.7420485730 88 100 3377.8863636363 False False 1806 1413 5795 2152 8415 11439 2397 3544 11637 6991 2499 3164 1868 1570 9969 740 1908 3172 3877 2553 2351 1102 3310 2507 3259 6688 3845 1474 853 4152 6809 2386 3809 308 2107 3766 1249 2736 1050 5863 1624 2718 665 3606 4787 2179 1245 2644 11405 1654 4054 3011 3917 1747 2141 495 1723 2141 2659 589 5215 1386 1499 974 12056 2762 10461 8545 1258 2206 1834 885 259 2213 2571 1907 3178 8077 3304 785 1735 2673 1139 1970 623 4123 11656 423 11117 2091.4400000000 144 11117 24 19 2090.3500000000 2092.7400000000 2.3900000000 378 3614 5.0000000000 1 3 2091.4500000000 156.0533177993 19 100 173.8947368421 False False 58 57 673 147 85 83 382 57 289 83 74 91 63 101 84 71 732 80 94 11118 2098.3800000000 144 11118 5 5 2097.8700000000 2098.8300000000 0.9600000000 380 3670 3.0000000000 1 1 2098.3800000000 99.0000000000 5 100 99.0000000000 False False 101 104 76 53 161 11119 2112.7200000000 144 11119 36 30 2111.6100000000 2113.8800000000 2.2700000000 384 10317 1.0000000000 1 1 2112.7200000000 70.8666666666 30 67 70.8666666666 False False 58 118 75 94 59 76 54 64 59 69 85 63 67 75 73 78 86 54 79 73 55 69 63 70 52 85 62 62 74 75 11120 2136.3400000000 144 11120 52 52 2134.8700000000 2136.9400000000 2.0700000000 394 4460 13.0000000000 1 1 2136.3400000000 167.8461538461 52 100 167.8461538461 False False 83 181 242 112 113 272 101 201 252 201 101 190 126 114 323 169 130 80 283 200 234 75 175 445 224 233 285 217 99 88 204 195 171 186 201 96 181 178 270 200 110 153 65 61 81 70 170 149 58 112 195 73 11121 2142.3100000000 144 11121 72 72 2141.6000000000 2144.4600000000 2.8600000000 395 4300 0.9328859060 51 149 2142.3100000000 4869.6653379612 72 100 4346.9027777777 False False 1023 6113 1109 9918 883 2175 4817 3401 1720 12342 1733 872 1762 8081 11294 3197 1458 8491 409 2776 3244 13138 3086 6054 960 1527 12388 10187 9996 682 1581 6150 15076 7994 10446 338 11499 3420 1879 538 4616 1380 7869 2962 2920 3713 8211 3363 7999 8412 10332 1018 725 7889 2108 1517 1563 2370 6741 1049 251 550 2228 1255 455 6771 2126 642 1577 276 3642 2690 11122 2159.1800000000 144 11122 33 28 2157.8700000000 2160.1900000000 2.3200000000 400 4271 0.1739130434 24 46 2159.0800000000 286.7367761439 28 100 119.8928571428 False False 95 58 51 81 156 68 304 176 72 51 61 64 58 63 78 95 100 55 91 208 308 65 146 176 85 193 97 302 11123 2192.8700000000 144 11123 6 5 2192.2100000000 2193.5200000000 1.3100000000 409 6320 0.3750000000 5 8 2192.6400000000 134.3891984016 5 100 251.6000000000 False False 137 312 488 83 238 11124 2200.0700000000 144 11124 16 15 2199.0500000000 2200.5700000000 1.5200000000 411 6961 0.5000000000 3 4 2200.0400000000 114.6309021803 15 67 75.4000000000 False False 91 68 76 75 79 72 62 71 83 78 112 55 55 63 91 11125 2245.0500000000 144 11125 85 80 2242.7300000000 2246.9200000000 4.1900000000 427 4006 0.5000000000 1 4 2245.1100000000 1109.5197055951 80 100 1491.4250000000 False False 124 246 156 707 128 175 70 359 397 36156 259 639 686 147 286 89 401 653 449 172 583 108 514 334 555 65 11723 824 366 103 1489 163 560 534 549 100 186 246 890 208 1172 71 846 647 586 57 106 354 190 594 698 498 387 254 222 78 590 597 831 100 97 183 252 195 181 277 231 199 83 104 150 278 43378 156 386 452 115 242 747 331 11126 2273.3400000000 144 11126 7 7 2273.1300000000 2274.4100000000 1.2800000000 435 10318 1.0000000000 1 1 2273.3400000000 80.0000000000 7 100 80.0000000000 False False 62 76 109 87 87 62 77 11127 2286.1900000000 144 11127 60 60 2284.6200000000 2288.8100000000 4.1900000000 438 4067 0.9178082191 51 146 2286.2100000000 979.5270888905 60 100 4643.7000000000 False False 4701 2967 4203 4165 6757 5777 7013 3557 3200 5041 8551 6529 3469 1917 4994 3999 8303 8651 2365 905 7353 4436 5722 3045 3319 3103 8938 3985 6275 1211 7270 8597 7030 2049 2778 3711 8971 8013 9157 4088 1549 3593 3448 4854 758 3645 6688 3289 2119 1103 2088 1787 5866 2148 2861 8669 2897 5960 964 8221 11128 2291.1800000000 144 11128 63 63 2290.4700000000 2293.2100000000 2.7400000000 438 4062 0.8023255813 45 86 2291.2600000000 2784.9324210509 63 100 813.1904761904 False False 821 342 453 487 444 907 670 1729 402 326 564 3500 1249 368 214 599 463 1269 118 1685 222 113 983 495 791 565 388 351 2125 501 734 151 877 1916 1029 174 286 394 1655 3016 3889 460 197 405 413 534 72 394 1397 349 246 137 216 131 1034 184 231 324 2102 497 743 145 3755 11129 2301.7500000000 144 11129 51 46 2301.0900000000 2302.7000000000 1.6100000000 440 4647 0.3392857142 26 112 2301.7300000000 1640.7399012652 46 100 310.8260869565 False False 390 75 74 73 66 132 145 726 78 125 1381 658 69 91 84 169 200 168 126 113 269 66 83 299 78 128 141 304 170 59 77 81 212 1195 1611 87 78 80 645 65 582 56 1005 267 140 1577 11130 2303.9900000000 144 11130 5 5 2303.6600000000 2304.2400000000 0.5800000000 441 10319 1.0000000000 1 1 2303.9900000000 99.8000000000 5 100 99.8000000000 False False 125 116 74 76 108 11131 2341.7200000000 144 11131 8 5 2341.2800000000 2342.7400000000 1.4600000000 457 4621 0.8333333333 48 48 2341.8200000000 100.0000000000 5 100 136.8000000000 False False 164 131 66 108 215 11132 2359.5000000000 144 11132 85 82 2358.9100000000 2360.4800000000 1.5700000000 463 4760 0.8135593220 47 59 2359.5600000000 133.8516567397 82 100 216.0609756097 False False 336 114 107 324 81 260 170 308 236 155 249 454 145 196 263 349 332 411 301 291 61 468 242 248 187 211 96 141 102 188 109 304 128 170 249 94 392 153 171 59 221 350 133 80 222 94 181 297 373 639 202 186 169 232 251 277 197 118 126 167 210 113 311 111 183 128 208 118 102 107 243 207 166 278 162 156 339 167 122 548 148 220 11133 2369.4300000000 144 11133 5 5 2369.0000000000 2369.4900000000 0.4900000000 466 4738 0.7195121951 79 82 2369.3500000000 107.5970341843 5 100 171.6000000000 False False 242 157 102 59 298 11134 2409.1300000000 144 11134 5 5 2408.4200000000 2409.3600000000 0.9400000000 481 4595 3.0000000000 1 1 2409.1300000000 409.8000000000 5 100 409.8000000000 False False 452 507 328 158 604 11135 2458.3700000000 144 11135 5 5 2457.6300000000 2458.5300000000 0.9000000000 492 10320 1.0000000000 1 1 2458.3700000000 335.2000000000 5 100 335.2000000000 False False 115 432 280 255 594 11136 2572.0000000000 144 11136 28 25 2570.8100000000 2572.7900000000 1.9800000000 524 4970 0.3076923076 6 26 2571.9200000000 176.1877271753 25 83 83.4800000000 False False 77 64 179 105 111 54 89 59 61 86 68 63 59 86 64 76 98 62 76 83 110 65 102 104 86 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11137 2621.2100000000 144 11137 88 88 2619.1600000000 2622.8200000000 3.6600000000 531 5012 0.6558441558 65 154 2621.2200000000 2101.8927738959 88 100 5695.0113636363 False False 5252 4480 2762 7124 5199 7893 8275 8090 6486 984 8615 6028 7090 5810 7531 3091 3620 8826 9636 7163 5861 2858 9193 8608 9349 632 8397 3162 5435 4211 480 2496 10192 1402 5554 9569 3272 7657 3142 7345 5311 9356 1803 9275 7549 9049 3110 7343 6229 7153 8122 9237 9671 5014 6444 1927 8963 5068 6798 2438 2305 2618 3921 7907 9479 7878 7578 5791 3179 4242 3262 2444 880 4067 650 6145 9150 1291 6268 5650 4613 8370 3003 7591 1552 9064 7797 1836 11138 2624.5600000000 144 11138 8 8 2623.9800000000 2624.8700000000 0.8900000000 532 8437 0.3500000000 20 20 2624.4900000000 100.0000000000 8 83 5767.7500000000 False False 5273 3149 8262 5688 6098 5521 7154 4997 11139 2668.2100000000 144 11139 11 9 2667.5900000000 2669.4200000000 1.8300000000 546 4936 0.4166666666 49 60 2668.1800000000 179.0729916331 9 100 132.0000000000 False False 58 128 121 106 61 133 162 207 212 11140 2700.9600000000 144 11140 12 11 2700.4900000000 2701.7200000000 1.2300000000 556 4883 0.4375000000 16 16 2701.1000000000 100.0000000000 11 83 78.4545454545 False False 74 73 87 87 77 82 66 67 101 90 59 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 11141 2716.3600000000 144 11141 5 5 2716.0700000000 2716.9600000000 0.8900000000 561 4902 0.8550724637 93 138 2716.5000000000 352.3973338030 5 100 349.2000000000 False False 314 232 287 182 731 11142 2721.9200000000 144 11142 14 13 2721.2800000000 2722.6000000000 1.3200000000 562 4830 2.8666666666 7 15 2722.0100000000 431.5705053202 13 100 236.7692307692 False False 555 67 68 341 66 276 79 123 81 83 60 353 926 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 11143 2733.5200000000 144 11143 5 5 2733.4500000000 2734.1500000000 0.7000000000 565 4805 0.3170731707 34 41 2733.5600000000 108.9388116366 5 67 103.2000000000 False False 56 134 111 125 90 11144 2801.2600000000 144 11144 10 8 2800.8600000000 2802.2900000000 1.4300000000 578 10306 1.0000000000 1 1 2801.2600000000 73.2500000000 8 67 73.2500000000 False False 58 92 91 88 52 78 69 58 11145 2806.9400000000 144 11145 5 5 2806.7500000000 2807.2100000000 0.4600000000 579 5284 16.0000000000 1 1 2806.9400000000 147.0000000000 5 100 147.0000000000 False False 184 69 87 120 275 11146 2809.3900000000 144 11146 9 8 2808.9900000000 2810.0000000000 1.0100000000 579 5285 5.0000000000 1 1 2809.3900000000 76.1250000000 8 50 76.1250000000 False False 65 64 62 134 73 59 88 64 11147 2833.0900000000 144 11147 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 102 162 2833.0900000000 548.1981586002 5 100 825.4000000000 False False 780 486 651 434 1776 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 11148 2866.1300000000 144 11148 5 5 2865.8400000000 2866.7000000000 0.8600000000 593 5203 0.7200000000 73 75 2866.2700000000 121.4313939279 5 100 145.2000000000 False False 148 83 93 82 320 11149 3345.4700000000 144 11149 28 23 3344.1400000000 3347.6000000000 3.4600000000 697 5137 0.6800000000 15 25 3345.6700000000 246.0060090642 23 100 129.6521739130 False False 68 67 77 304 103 61 69 139 75 84 181 68 85 91 165 187 68 73 101 64 139 600 113 11150 984.2400000000 145 11150 6 6 983.5200000000 984.4100000000 0.8900000000 1 6981 1.0000000000 2 2 984.4800000000 100.0000000000 6 33 69.0000000000 False False 52 57 59 54 54 138 11151 998.7300000000 145 11151 94 94 998.3200000000 999.2100000000 0.8900000000 6 6782 1.0000000000 9 11 998.7600000000 122.7086244254 94 100 644.6170212765 False False 629 623 623 738 697 749 651 776 761 487 678 934 654 731 654 610 779 644 877 688 602 600 702 707 751 611 380 758 558 622 694 418 550 588 583 567 700 568 649 479 826 760 552 633 711 690 625 611 606 636 593 567 688 734 793 850 621 643 599 510 711 672 683 656 461 674 655 603 499 691 853 723 627 621 560 548 619 619 572 519 417 583 770 419 729 573 712 680 606 693 584 826 620 498 11152 1014.9200000000 145 11152 106 94 1014.4200000000 1016.1700000000 1.7500000000 10 10314 1.0000000000 1 1 1014.9200000000 217.8936170212 94 100 217.8936170212 False False 265 231 209 200 241 157 392 205 152 172 242 170 244 183 202 136 147 252 223 215 199 198 212 185 223 247 234 155 265 198 204 186 241 266 182 229 196 281 242 204 176 201 176 302 271 182 180 242 196 272 180 173 161 221 162 204 268 227 249 252 168 172 193 244 279 256 201 171 171 243 214 256 211 299 255 241 258 198 190 236 246 256 151 138 225 232 252 240 208 249 207 205 250 287 11153 1020.3600000000 145 11153 94 94 1018.6400000000 1023.5300000000 4.8900000000 10 6970 1.0000000000 3 3 1020.3600000000 100.0000000000 94 100 279.6276595744 False False 255 239 190 250 191 376 394 310 363 263 206 379 231 369 211 433 368 342 433 326 338 233 291 319 312 262 216 325 255 241 313 193 225 231 184 242 222 163 281 223 380 353 209 263 271 351 225 248 331 298 214 250 218 300 342 322 264 224 229 208 215 383 219 364 218 401 305 211 214 354 420 227 201 247 237 212 234 347 229 301 236 292 398 361 349 204 282 332 225 219 195 425 265 265 11154 1030.8200000000 145 11154 96 93 1029.9600000000 1031.6500000000 1.6900000000 15 22 4.0000000000 1 1 1030.8200000000 184.9247311827 93 100 184.9247311827 False False 135 170 153 156 220 129 206 170 271 104 194 348 77 277 121 179 232 331 248 293 232 146 219 124 158 155 192 152 233 193 228 76 127 224 77 141 102 191 69 74 209 242 147 246 239 106 72 92 261 231 142 88 95 250 223 180 76 140 232 72 197 204 152 174 209 218 247 99 158 241 222 212 197 168 145 245 395 127 218 125 160 629 86 213 221 97 275 161 196 113 281 105 238 11155 1044.6300000000 145 11155 11 10 1044.2700000000 1045.2100000000 0.9400000000 20 10315 1.0000000000 2 2 1044.6900000000 100.0000000000 10 50 75.4000000000 False False 78 62 61 81 84 60 79 74 87 88 11156 1061.7300000000 145 11156 44 40 1060.5300000000 1062.4900000000 1.9600000000 21 47 9.0000000000 1 1 1061.7300000000 115.0750000000 40 100 115.0750000000 False False 75 95 95 380 52 77 66 68 77 88 76 325 380 69 62 79 102 69 86 67 89 73 85 79 87 69 109 68 88 69 73 59 58 61 225 86 540 98 138 61 11157 1091.6400000000 145 11157 5 5 1091.0100000000 1092.2300000000 1.2200000000 27 51 0.8333333333 6 6 1091.0100000000 119.8747523897 5 100 112.4000000000 False False 130 82 84 83 183 11158 1103.6700000000 145 11158 90 84 1102.7300000000 1104.3500000000 1.6200000000 30 79 0.4000000000 3 5 1103.6700000000 292.4961539657 84 100 125.9642857142 False False 90 108 74 95 63 163 96 64 110 148 88 79 140 135 163 163 78 64 145 147 123 89 113 68 167 98 60 83 81 167 148 179 72 135 126 107 106 169 148 84 125 97 142 238 95 74 135 90 67 79 98 123 110 174 59 138 127 161 235 162 171 91 79 76 120 152 108 166 111 180 268 201 205 113 101 79 239 177 118 99 162 156 86 258 11159 1114.9600000000 145 11159 30 28 1113.7700000000 1116.1700000000 2.4000000000 33 10313 1.0000000000 1 1 1114.9600000000 110.6428571428 28 100 110.6428571428 False False 102 138 129 82 162 67 93 103 128 89 108 60 182 64 188 123 93 74 63 184 220 107 94 86 108 138 56 57 11160 1131.6300000000 145 11160 77 71 1130.6100000000 1133.5400000000 2.9300000000 36 10309 1.0000000000 1 1 1131.6300000000 89.7042253521 71 100 89.7042253521 False False 68 100 78 63 109 62 67 103 55 51 90 108 78 69 73 53 96 68 87 104 97 144 63 87 161 112 67 120 68 69 90 120 76 84 96 70 87 75 51 76 96 97 112 56 125 99 101 110 137 74 59 63 91 64 73 89 100 108 62 53 146 86 63 83 111 196 71 67 91 57 234 11161 1145.9200000000 145 11161 10 10 1145.3600000000 1146.3900000000 1.0300000000 40 10310 1.0000000000 1 1 1145.9200000000 63.5000000000 10 33 63.5000000000 False False 54 68 55 64 58 69 59 76 71 61 11162 1157.6600000000 145 11162 72 41 1156.0300000000 1159.8400000000 3.8100000000 41 10311 1.0000000000 1 1 1157.6600000000 106.4390243902 41 100 106.4390243902 False False 107 129 88 124 125 89 119 74 80 97 100 131 90 96 111 133 139 160 182 66 54 128 121 75 158 73 71 111 229 51 185 69 61 61 61 89 75 80 141 131 100 11163 1168.2400000000 145 11163 6 5 1167.6300000000 1168.9400000000 1.3100000000 45 10312 1.0000000000 1 1 1168.2400000000 72.4000000000 5 50 72.4000000000 False False 96 60 67 63 76 11164 1178.4200000000 145 11164 42 37 1176.9100000000 1180.8500000000 3.9400000000 49 114 0.7333333333 11 30 1178.2800000000 2108.5633576078 37 100 1000.4594594594 False False 2099 70 80 200 1212 2203 340 82 1888 797 255 409 1347 1531 1576 1309 217 2307 2254 2028 1851 1410 152 2131 1480 881 631 146 1576 2242 78 138 124 326 982 478 187 11165 1197.6200000000 145 11165 78 78 1196.8900000000 1198.9200000000 2.0300000000 53 140 2.1428571428 5 7 1197.6200000000 130.4515433958 78 100 505.2692307692 False False 631 776 657 129 76 1310 875 1015 265 110 121 808 183 655 401 89 167 717 516 876 383 967 291 328 324 437 1009 315 466 587 639 428 1002 740 454 737 149 465 375 364 295 690 943 84 98 417 235 240 877 521 624 183 636 224 468 412 483 633 89 817 225 823 638 1129 610 443 267 1063 742 1208 415 116 431 275 433 72 120 595 11166 1202.7600000000 145 11166 7 6 1202.2600000000 1203.2700000000 1.0100000000 55 10307 1.0000000000 1 1 1202.7600000000 100.0000000000 6 40 100.0000000000 False False 113 71 103 68 90 155 11167 1208.5300000000 145 11167 113 80 1205.8500000000 1210.3200000000 4.4700000000 56 10308 1.0000000000 1 1 1208.5300000000 184.2000000000 80 100 184.2000000000 False False 126 145 164 313 275 268 64 93 160 422 448 104 269 83 215 103 83 125 229 106 59 157 118 138 592 163 62 73 593 66 88 61 142 316 96 299 77 151 89 233 287 114 348 156 355 315 166 276 151 171 231 98 463 114 123 66 81 68 177 279 257 52 112 66 58 73 379 132 96 710 102 93 109 126 138 248 57 174 260 87 11168 1232.3000000000 145 11168 29 28 1231.7700000000 1232.5900000000 0.8200000000 64 10298 1.0000000000 2 2 1232.2400000000 100.0000000000 28 50 121.9285714285 False False 59 71 115 140 83 73 153 79 179 153 98 165 111 145 134 103 117 173 93 184 122 118 186 136 126 133 106 59 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 11169 1236.7000000000 145 11169 94 94 1236.3800000000 1237.4500000000 1.0700000000 67 172 1.0000000000 12 26 1236.7100000000 805.1175416786 94 100 3396.5000000000 False False 3286 4032 2560 2637 2373 4578 4586 4580 4593 4014 3767 4431 2457 4438 2843 4497 4950 2992 4641 4315 3919 3126 3845 3478 4759 3527 2678 4010 2376 2154 3764 2721 2639 2827 2348 3512 3852 2311 4145 2403 4376 4422 2806 3241 2900 4757 2663 3439 2840 2761 2522 2282 3140 3987 3314 4711 4485 2349 3253 2241 2807 3780 3853 4032 2077 3739 2955 2152 2938 4082 4890 3167 3125 2788 2404 2874 3349 3602 2531 2746 3416 3169 3710 5337 4619 3196 4131 2992 2303 2609 2441 4466 3094 2444 11170 1253.5800000000 145 11170 91 87 1252.9100000000 1254.7200000000 1.8100000000 71 187 1.0000000000 19 22 1253.6400000000 183.9607485065 87 100 900.0574712643 False False 495 260 210 1352 1129 475 1005 937 354 131 2204 2301 1044 644 1072 206 325 1601 2032 666 716 374 1172 1304 1670 83 2895 382 703 149 67 290 1367 165 481 913 271 859 263 2311 407 1699 255 1373 3190 2419 522 1043 1099 1832 2810 1583 1855 271 890 123 1324 703 1721 96 172 214 349 733 1366 720 953 334 194 321 184 398 109 401 612 1042 127 636 628 667 1358 385 2121 233 2370 1406 179 11171 1259.3600000000 145 11171 94 94 1258.9300000000 1259.7300000000 0.8000000000 72 5975 0.7586206896 26 29 1259.3800000000 117.1316325159 94 100 394.0851063829 False False 323 351 287 266 280 537 394 459 541 1505 214 446 230 496 277 496 446 318 371 535 388 317 274 441 345 394 786 392 309 221 458 1176 326 348 249 377 244 279 267 287 446 510 197 384 270 443 252 303 410 335 266 267 224 315 391 394 418 260 330 303 193 463 226 475 286 418 410 304 210 384 486 291 261 356 307 357 375 504 289 380 850 411 345 1735 512 224 352 339 308 267 289 432 308 329 11172 1263.1200000000 145 11172 82 81 1262.5700000000 1263.7700000000 1.2000000000 73 5371 7.0000000000 1 1 1263.1200000000 254.6790123456 81 100 254.6790123456 False False 326 158 153 91 98 280 144 209 186 537 204 184 310 145 119 151 152 307 664 251 204 248 611 205 639 151 91 114 397 325 169 268 302 238 152 429 214 166 171 225 585 689 330 241 156 117 632 365 329 124 342 105 103 262 107 80 123 159 152 97 149 627 123 189 130 234 285 193 65 298 550 115 394 230 255 416 521 140 392 153 84 11173 1266.8600000000 145 11173 5 5 1266.8000000000 1267.3600000000 0.5600000000 75 247 0.8333333333 15 18 1267.1400000000 100.0000000000 5 80 146.2000000000 False False 144 84 290 94 119 11174 1290.8600000000 145 11174 22 18 1290.0200000000 1292.9200000000 2.9000000000 83 6456 1.0000000000 2 2 1290.8800000000 100.0000000000 18 83 111.3888888888 False False 135 69 99 103 53 104 68 75 107 109 74 89 203 83 383 71 88 92 11175 1296.2000000000 145 11175 79 72 1295.3900000000 1297.6400000000 2.2500000000 85 10297 1.0000000000 1 1 1296.2000000000 313.2916666666 72 100 313.2916666666 False False 119 127 1023 111 181 281 270 603 1015 246 239 67 90 208 864 549 174 210 220 299 987 122 778 79 927 627 129 1095 85 587 88 691 579 422 57 115 142 696 857 436 325 65 206 68 724 106 804 85 74 148 266 244 170 133 130 113 111 83 113 79 168 123 161 99 100 304 167 383 115 279 93 123 11176 1302.0400000000 145 11176 12 12 1301.6100000000 1302.4600000000 0.8500000000 89 351 0.6666666666 9 12 1302.0100000000 296.1523831405 12 100 255.2500000000 False False 842 60 58 66 460 423 67 66 67 65 310 579 11177 1309.9500000000 145 11177 89 87 1309.4600000000 1310.3100000000 0.8500000000 90 276 13.0000000000 1 1 1309.9500000000 220.8735632183 87 100 220.8735632183 False False 324 370 231 276 110 355 138 259 415 290 72 188 65 184 118 432 451 189 173 311 458 133 206 169 130 219 80 370 91 198 181 314 167 250 503 136 246 211 187 111 346 105 108 146 102 167 252 75 183 124 183 136 264 123 249 219 409 271 311 137 199 334 87 111 499 113 262 338 340 270 130 151 374 110 353 165 283 420 62 263 115 222 83 99 108 149 355 11178 1320.3000000000 145 11178 60 56 1319.7000000000 1322.0200000000 2.3200000000 95 297 0.2857142857 1 7 1320.2300000000 119.7282701193 56 100 103.1071428571 False False 66 118 90 74 140 93 345 137 174 86 72 86 112 110 126 100 120 108 121 124 69 57 64 60 89 79 80 81 63 64 181 89 78 92 124 78 82 71 82 93 133 95 50 111 84 58 59 84 83 405 63 167 92 82 64 66 11179 1335.5000000000 145 11179 5 5 1335.3200000000 1335.8800000000 0.5600000000 103 10296 1.0000000000 1 1 1335.5000000000 156.2000000000 5 100 156.2000000000 False False 223 120 184 105 149 11180 1346.2200000000 145 11180 54 48 1345.4800000000 1347.0200000000 1.5400000000 110 380 2.0000000000 1 1 1346.2200000000 123.1041666666 48 100 123.1041666666 False False 134 289 76 192 247 214 95 88 193 102 78 76 75 182 159 57 79 180 67 66 73 77 89 93 57 204 61 83 88 111 66 63 324 106 161 79 225 412 134 101 63 79 62 68 83 99 115 84 11181 1351.0200000000 145 11181 13 13 1350.5800000000 1351.3600000000 0.7800000000 111 5330 1.0000000000 1 2 1351.0000000000 122.9731695468 13 83 167.7692307692 False False 136 163 326 313 93 165 74 74 52 82 54 593 56 11182 1354.8200000000 145 11182 5 5 1353.6400000000 1355.3000000000 1.6600000000 114 10295 1.0000000000 1 1 1354.8200000000 65.4000000000 5 60 65.4000000000 False False 57 76 72 68 54 11183 1360.4600000000 145 11183 43 36 1359.3600000000 1361.5400000000 2.1800000000 115 10294 1.0000000000 1 1 1360.4600000000 89.1111111111 36 100 89.1111111111 False False 79 103 103 95 159 74 76 101 90 112 69 131 71 106 58 63 88 52 53 64 77 76 75 83 100 70 60 99 74 74 77 74 57 330 73 62 11184 1370.5600000000 145 11184 109 89 1369.2500000000 1372.1800000000 2.9300000000 118 10305 1.0000000000 1 1 1370.5600000000 119.0898876404 89 100 119.0898876404 False False 113 112 57 66 180 81 139 179 128 106 183 64 168 141 141 155 112 169 188 96 112 166 108 142 131 142 110 115 117 170 88 64 106 70 132 65 103 100 71 211 219 74 114 108 192 58 128 93 56 69 114 158 109 173 116 88 145 119 114 102 98 125 121 132 75 107 190 159 66 85 104 93 126 164 61 188 89 96 143 177 129 69 113 112 79 70 217 90 71 11185 1391.3600000000 145 11185 86 78 1390.9200000000 1393.2300000000 2.3100000000 125 492 4.0000000000 1 1 1391.3600000000 219.7820512820 78 100 219.7820512820 False False 205 318 106 227 110 215 74 210 226 59 234 180 126 383 66 76 468 210 136 312 561 237 282 170 141 212 470 204 257 203 638 122 158 294 303 236 466 132 184 145 304 140 269 167 67 90 201 205 135 405 153 137 605 97 116 143 416 86 345 121 126 298 231 174 285 278 250 69 62 356 56 491 125 184 157 157 169 117 11186 1406.4400000000 145 11186 82 81 1406.1000000000 1407.0900000000 0.9900000000 130 448 0.6363636363 3 11 1406.4400000000 534.0027322310 81 100 641.3827160493 False False 439 709 548 1164 621 946 144 583 843 276 3121 522 328 549 143 941 2432 675 490 1113 197 344 542 1236 795 943 543 159 1467 804 849 392 386 420 2201 951 1147 202 1261 458 270 237 559 609 1108 775 953 1042 478 434 140 984 833 1428 163 470 147 806 97 622 506 590 681 665 303 181 282 52 308 352 123 319 74 459 732 352 259 142 687 736 110 11187 1411.9000000000 145 11187 76 73 1411.4900000000 1412.4500000000 0.9600000000 132 521 0.9130434782 16 23 1411.8800000000 179.8222057180 73 100 361.4383561643 False False 321 620 247 301 151 262 367 341 466 197 211 549 208 539 248 261 323 793 453 452 251 366 387 648 163 335 292 906 320 295 451 538 467 574 213 306 302 510 367 402 276 111 155 417 311 308 675 176 269 708 329 181 217 501 178 422 219 239 483 402 274 385 419 432 435 689 292 294 379 264 298 177 67 11188 1419.1700000000 145 11188 86 84 1418.8100000000 1419.7000000000 0.8900000000 135 10303 1.0000000000 1 1 1419.1700000000 536.9880952380 84 100 536.9880952380 False False 225 563 565 437 100 365 694 1160 880 1344 402 1128 149 474 1054 318 1028 1159 1238 171 481 655 478 73 582 993 102 827 292 290 111 271 292 177 152 182 406 807 617 772 116 163 133 62 198 785 103 638 718 1111 375 213 920 584 64 234 629 718 543 253 772 754 938 873 838 76 477 760 838 945 488 622 74 1025 637 555 435 424 112 133 901 590 994 272 11189 1421.8600000000 145 11189 21 21 1421.6000000000 1422.5200000000 0.9200000000 136 10304 1.0000000000 1 1 1421.8600000000 90.6190476190 21 67 90.6190476190 False False 79 137 62 84 75 67 92 95 80 115 130 176 56 59 68 106 72 110 99 85 56 11190 1452.4800000000 145 11190 7 7 1452.2800000000 1452.7300000000 0.4500000000 147 10301 1.0000000000 1 1 1452.4800000000 71.8571428571 7 33 71.8571428571 False False 65 82 59 70 80 51 96 11191 1455.4400000000 145 11191 34 28 1454.7000000000 1456.0800000000 1.3800000000 149 10302 1.0000000000 1 1 1455.4400000000 71.1071428571 28 80 71.1071428571 False False 73 59 71 76 88 74 106 78 54 85 71 52 101 63 64 57 65 69 83 60 63 58 57 98 70 63 65 68 11192 1462.6700000000 145 11192 88 88 1461.8800000000 1464.1100000000 2.2300000000 150 564 4.8750000000 2 8 1462.9400000000 15027.9524198398 88 100 5274.5909090909 False False 907 2715 30022 10984 10696 33992 440 2757 33736 501 2897 6890 394 1372 16469 466 7188 9240 564 1086 5360 1014 2185 3121 18477 356 3196 4598 222 9666 402 1270 10151 270 6700 8126 655 1427 3099 15434 3004 7624 712 9016 3894 2513 902 1800 8971 6371 4192 499 431 4431 998 276 7667 5727 8961 924 15556 661 3178 279 13253 1608 12573 24270 3269 2105 1022 1029 190 2000 391 1128 368 721 1497 262 3669 499 840 2122 823 512 22083 298 11193 1477.2800000000 145 11193 88 88 1476.7000000000 1478.2600000000 1.5600000000 156 736 0.8803418803 45 117 1477.3100000000 1299.2191895684 88 100 3202.7840909090 False False 7157 4230 3990 1980 840 7788 185 4163 6115 1422 2597 972 629 8991 815 3906 3634 984 2092 8640 4124 6760 2771 2562 1430 844 2824 3897 226 3224 903 4358 2236 2066 5322 2627 6121 4131 2902 1639 3784 1058 4437 1856 3025 1491 6960 3251 542 1036 4593 2354 1927 3798 2305 2275 1295 3914 1573 2699 2755 3344 3811 207 865 9461 1270 5740 3398 5328 5022 5788 1498 5915 950 7113 271 1508 8190 144 4627 1784 6117 2370 3530 1241 886 2442 11194 1482.7500000000 145 11194 5 5 1482.5700000000 1482.9900000000 0.4200000000 158 795 0.7058823529 30 34 1482.7800000000 126.3248171845 5 100 159.0000000000 False False 185 146 102 142 220 11195 1487.8500000000 145 11195 95 91 1487.5500000000 1489.4800000000 1.9300000000 159 10300 1.0000000000 1 1 1487.8500000000 615.2087912087 91 100 615.2087912087 False False 350 663 946 1164 78 286 533 820 1265 95 763 1006 619 1157 229 651 1021 329 890 1179 1538 211 434 1113 699 116 440 1328 172 61 615 543 353 310 376 564 225 449 502 421 820 869 620 212 424 189 111 239 1025 139 976 577 1373 361 574 1143 476 84 260 1310 644 654 276 817 97 818 917 1037 638 89 1398 1051 1171 926 674 776 190 858 1188 486 168 542 284 448 107 1195 90 914 634 484 117 11196 1502.5600000000 145 11196 6 6 1502.3700000000 1502.7300000000 0.3600000000 162 10299 1.0000000000 1 1 1502.5600000000 74.3333333333 6 67 74.3333333333 False False 62 59 57 108 91 69 11197 1509.2800000000 145 11197 9 8 1508.6500000000 1509.7300000000 1.0800000000 165 631 1.4000000000 5 5 1509.2800000000 100.0000000000 8 50 82.8750000000 False False 66 62 111 86 81 74 89 94 11198 1514.3000000000 145 11198 7 6 1513.5300000000 1514.9300000000 1.4000000000 166 675 2.0000000000 1 1 1514.3000000000 123.6666666666 6 80 123.6666666666 False False 194 210 63 76 140 59 11199 1524.1600000000 145 11199 49 48 1523.4200000000 1524.9100000000 1.4900000000 170 706 12.0000000000 1 1 1524.1600000000 398.6041666666 48 100 398.6041666666 False False 142 82 162 128 190 93 118 4940 205 151 107 137 225 71 209 120 2307 284 72 1800 78 71 76 62 194 53 75 219 94 194 64 134 127 86 73 78 248 189 62 92 109 1373 3388 57 61 69 165 99 11200 1528.5500000000 145 11200 85 85 1528.1300000000 1529.3600000000 1.2300000000 171 854 0.9411764705 22 34 1528.5800000000 399.8112527504 85 100 786.1647058823 False False 815 849 360 732 289 900 744 988 856 1065 772 532 869 352 727 939 544 990 1316 1475 371 682 909 1261 1526 822 470 233 61 487 1237 660 1075 1046 598 750 797 2169 1198 634 429 1142 1961 1034 581 607 289 797 1818 900 935 981 518 790 783 1682 883 716 205 340 1103 338 492 1537 455 585 755 663 347 665 586 558 852 239 67 1137 334 1118 651 595 804 369 879 482 722 11201 1545.1500000000 145 11201 65 59 1544.4100000000 1545.8800000000 1.4700000000 179 899 2.0000000000 1 1 1545.1500000000 118.1186440677 59 100 118.1186440677 False False 148 160 67 87 85 125 355 52 77 110 103 72 85 157 141 85 77 269 108 202 103 125 85 93 67 89 89 63 110 96 65 120 68 100 65 82 85 73 95 69 72 78 105 228 149 130 139 98 89 267 247 169 373 159 65 79 59 64 92 11202 1554.0700000000 145 11202 91 80 1552.5400000000 1554.8700000000 2.3300000000 184 10289 1.0000000000 1 1 1554.0700000000 154.5625000000 80 100 154.5625000000 False False 77 135 72 135 81 58 111 58 89 156 125 140 102 66 1074 73 207 136 95 101 77 131 84 108 99 109 304 88 80 184 597 137 68 100 77 147 111 117 75 222 85 126 113 67 97 187 125 132 60 76 385 99 142 851 115 117 157 163 70 72 79 66 169 86 82 137 220 125 153 72 67 103 109 58 140 103 246 56 148 901 11203 1562.8700000000 145 11203 31 28 1562.2100000000 1564.6000000000 2.3900000000 187 6691 0.2413793103 7 29 1562.8700000000 219.9043358260 28 100 205.7857142857 False False 118 66 68 208 72 946 76 108 56 657 107 571 73 78 55 93 187 78 170 71 70 226 103 59 295 936 60 155 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 11204 1568.0100000000 145 11204 25 25 1567.6900000000 1568.2500000000 0.5600000000 189 836 0.1351351351 27 37 1568.1200000000 226.5203425717 25 100 118.5600000000 False False 126 106 77 105 235 156 55 102 74 160 116 120 71 84 107 135 134 69 203 120 167 75 113 78 176 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 11205 1571.5500000000 145 11205 88 88 1570.5500000000 1572.2800000000 1.7300000000 191 1052 0.9019607843 20 51 1571.5100000000 541.1495682208 88 100 1342.7045454545 False False 724 981 1996 980 2142 2667 557 2251 4031 2077 1492 1156 2213 583 1835 195 417 1016 4626 1751 921 640 2233 2199 1530 1031 2237 679 366 1265 1168 582 1648 400 615 1700 751 854 594 2259 796 1478 379 1258 2213 1575 420 1608 2428 871 2265 3875 3025 792 870 353 861 909 1196 361 1079 300 685 434 2269 2286 1450 2329 688 652 634 366 274 1019 872 1707 284 1620 986 277 785 3172 1106 1062 353 3690 2559 325 11206 1583.5400000000 145 11206 30 26 1582.8700000000 1584.6500000000 1.7800000000 197 1035 1.7500000000 7 8 1583.5700000000 108.0729396719 26 100 124.4230769230 False False 145 119 130 51 79 186 176 159 67 86 215 109 140 233 130 102 145 114 189 127 129 50 81 107 108 58 11207 1601.7800000000 145 11207 84 74 1600.9200000000 1603.4600000000 2.5400000000 206 933 0.2500000000 2 24 1601.6000000000 1709.1086214229 74 100 490.5675675675 False False 233 138 77 58 184 121 325 482 1479 1362 466 89 1851 177 168 178 218 644 1426 390 2208 75 274 105 593 144 678 95 344 139 2500 166 420 131 843 2441 1419 228 138 76 72 2289 1111 2137 164 245 107 92 185 94 56 138 183 64 652 89 116 120 60 143 85 318 228 517 385 129 135 596 146 1054 82 1208 131 88 11208 1608.2000000000 145 11208 5 5 1608.0800000000 1608.3800000000 0.3000000000 208 919 1.6666666666 2 3 1608.3000000000 181.2748878788 5 100 237.6000000000 False False 274 451 175 108 180 11209 1612.6000000000 145 11209 52 51 1612.1100000000 1614.1000000000 1.9900000000 210 979 0.7586206896 16 29 1612.4600000000 1179.6181765880 51 100 647.4901960784 False False 1406 61 350 81 560 1610 322 308 2714 2130 253 79 74 237 661 189 130 271 84 213 1027 79 199 208 170 248 904 507 232 73 664 2151 2133 56 267 70 258 282 2600 81 234 194 1882 182 209 1756 1184 448 155 2535 301 11210 1619.0600000000 145 11210 6 6 1618.6200000000 1619.7300000000 1.1100000000 215 10287 1.0000000000 1 1 1619.0600000000 56.8333333333 6 50 56.8333333333 False False 57 56 60 59 55 54 11211 1629.0700000000 145 11211 53 52 1628.1200000000 1630.5700000000 2.4500000000 220 1278 14.8333333333 1 6 1629.2600000000 2034.4855475169 52 100 2179.6346153846 False False 3385 92 846 693 59 4573 5106 2821 703 6394 5534 1975 132 550 6243 329 76 186 660 2623 288 1263 6868 3787 1689 290 6734 4960 4709 132 675 677 80 580 7388 60 487 120 1848 397 491 5591 357 72 203 374 4751 3090 2779 1350 7329 942 11212 1633.8700000000 145 11212 6 5 1632.7500000000 1634.1100000000 1.3600000000 222 9715 1.0000000000 2 2 1634.7200000000 100.0000000000 5 80 244.8000000000 False False 456 236 276 60 196 11213 1645.4200000000 145 11213 76 71 1644.9000000000 1645.8200000000 0.9200000000 228 1345 0.9473684210 18 19 1645.4300000000 116.0168185918 71 100 327.6760563380 False False 205 206 951 122 890 368 351 1060 167 114 180 482 551 144 161 195 151 125 661 206 328 201 260 96 339 327 563 148 137 164 406 91 449 135 894 329 363 105 94 98 1387 416 440 341 294 137 1431 120 1610 88 138 97 133 116 60 256 138 80 159 79 178 177 514 82 168 503 205 243 156 525 177 11214 1654.2800000000 145 11214 10 7 1653.4200000000 1654.8000000000 1.3800000000 232 10288 1.0000000000 1 1 1654.2800000000 62.1428571428 7 40 62.1428571428 False False 73 63 55 57 62 65 60 11215 1664.2700000000 145 11215 5 5 1663.9600000000 1664.3500000000 0.3900000000 236 1147 2.7500000000 1 4 1664.3000000000 591.4244413039 5 100 1223.4000000000 False False 1687 837 737 1324 1532 11216 1667.0000000000 145 11216 51 48 1666.3100000000 1669.5200000000 3.2100000000 236 1216 16.0000000000 1 1 1667.0000000000 681.6666666666 48 100 681.6666666666 False False 155 107 156 1766 2312 162 141 916 181 246 283 1886 2574 491 138 1232 261 132 1392 1048 75 1009 2909 2871 123 105 73 2400 807 2127 140 235 78 136 100 60 92 54 245 82 69 117 605 58 1566 78 864 63 11217 1680.1100000000 145 11217 11 9 1679.6000000000 1680.4100000000 0.8100000000 241 10293 1.0000000000 1 1 1680.1100000000 62.3333333333 9 20 62.3333333333 False False 60 74 57 54 58 58 68 76 56 11218 1700.5800000000 145 11218 16 16 1700.0100000000 1701.1700000000 1.1600000000 248 1547 1.6666666666 1 3 1700.5900000000 100.0000000000 16 100 221.0625000000 False False 73 506 66 900 54 65 294 76 62 139 61 337 102 575 130 97 11219 1706.6900000000 145 11219 43 43 1706.1100000000 1707.1300000000 1.0200000000 250 1591 0.8000000000 1 5 1706.7000000000 237.3565743839 43 100 135.6976744186 False False 123 67 96 101 75 105 167 55 185 130 59 239 95 84 100 183 151 147 75 88 134 101 146 140 83 339 132 138 231 378 95 159 78 163 209 68 103 74 97 164 253 164 61 11220 1709.8900000000 145 11220 91 90 1709.2300000000 1711.2200000000 1.9900000000 251 1484 15.0000000000 1 1 1709.8900000000 330.3444444444 90 100 330.3444444444 False False 247 370 366 353 268 437 440 482 542 105 378 561 399 269 250 105 204 424 571 573 408 173 422 409 437 74 72 565 316 473 153 292 405 431 282 410 212 241 287 618 227 363 128 267 629 428 66 185 399 274 380 565 448 297 325 273 291 340 376 437 186 210 108 226 70 478 382 667 129 395 318 167 271 154 144 384 77 498 454 72 488 402 368 415 301 282 135 602 290 336 11221 1713.7300000000 145 11221 5 5 1713.4000000000 1713.8700000000 0.4700000000 252 1495 0.8181818181 29 33 1713.5800000000 218.2632708642 5 100 275.2000000000 False False 328 240 188 259 361 11222 1723.0600000000 145 11222 100 85 1722.0200000000 1723.7200000000 1.7000000000 256 1415 23.0000000000 1 1 1723.0600000000 293.7529411764 85 100 293.7529411764 False False 219 206 112 134 159 438 283 157 1744 84 169 513 118 307 308 182 134 635 174 169 208 194 636 746 356 146 234 98 624 76 417 156 219 355 133 223 151 668 236 390 79 949 207 100 87 158 238 170 461 682 942 140 224 191 137 120 234 189 82 68 262 239 365 159 176 136 223 153 85 74 135 112 528 85 325 1383 131 276 122 442 86 122 733 338 310 11223 1733.3300000000 145 11223 5 5 1733.2500000000 1733.4900000000 0.2400000000 259 1805 0.7317073170 29 41 1733.3600000000 178.3715554679 5 100 423.6000000000 False False 535 322 384 318 559 11224 1738.3600000000 145 11224 38 33 1737.4700000000 1738.9900000000 1.5200000000 260 10290 1.0000000000 1 1 1738.3600000000 85.4242424242 33 100 85.4242424242 False False 58 113 62 76 76 102 58 144 120 54 157 69 67 56 57 72 60 64 71 93 83 107 126 81 60 56 90 59 106 68 99 68 187 11225 1747.7800000000 145 11225 82 80 1747.4200000000 1748.2000000000 0.7800000000 265 1739 0.7894736842 18 19 1747.7800000000 164.9646330301 80 100 296.6375000000 False False 321 265 60 144 219 229 471 366 186 122 253 503 122 424 375 202 188 697 271 219 260 326 559 437 168 249 96 106 506 198 287 347 179 302 264 576 320 349 941 231 126 135 201 374 215 473 685 916 266 341 265 153 179 292 230 112 85 377 258 518 275 192 219 300 197 104 104 188 148 127 430 146 275 170 453 176 140 775 461 312 11226 1749.1100000000 145 11226 5 5 1748.9800000000 1749.3000000000 0.3200000000 265 1760 1.0000000000 1 3 1747.8600000000 100.0000000000 5 100 463.0000000000 False False 495 425 354 409 632 11227 1754.9200000000 145 11227 88 71 1753.8300000000 1756.5300000000 2.7000000000 269 10291 1.0000000000 1 1 1754.9200000000 107.5774647887 71 100 107.5774647887 False False 191 117 64 77 142 258 79 119 65 56 74 92 91 230 65 71 143 72 97 83 61 62 147 84 64 58 101 73 130 95 79 54 139 73 69 173 79 98 91 91 82 107 193 100 130 58 133 99 140 205 59 221 87 101 103 101 71 100 106 98 266 108 168 71 89 93 79 68 110 85 200 11228 1767.3700000000 145 11228 31 28 1766.0600000000 1768.0000000000 1.9400000000 272 1716 2.0000000000 1 1 1767.3700000000 212.0357142857 28 100 212.0357142857 False False 60 222 182 426 80 165 220 444 78 259 215 227 164 527 447 51 251 74 168 257 68 60 389 289 59 69 105 381 11229 1770.9600000000 145 11229 18 11 1768.8500000000 1772.5700000000 3.7200000000 273 10292 1.0000000000 1 1 1770.9600000000 116.0000000000 11 67 116.0000000000 False False 80 100 86 81 92 263 169 78 80 77 170 11230 1777.0700000000 145 11230 89 78 1774.9600000000 1777.5400000000 2.5800000000 276 1625 3.0000000000 1 1 1777.0700000000 213.9102564102 78 100 213.9102564102 False False 114 167 75 110 91 223 190 113 1064 123 276 97 229 222 136 64 343 151 128 141 126 346 727 227 85 143 87 440 330 158 139 229 173 129 335 158 236 574 94 134 220 101 253 428 540 154 104 154 72 106 216 139 62 89 175 196 241 143 85 104 178 85 53 62 60 89 807 94 235 911 93 150 75 274 69 474 256 211 11231 1790.8200000000 145 11231 92 79 1790.0000000000 1792.0100000000 2.0100000000 280 2243 45.0000000000 1 1 1790.8200000000 1552.5822784810 79 100 1552.5822784810 False False 122 208 365 69 263 657 117 83 588 27302 138 148 328 204 200 100 105 184 276 65 208 18341 119 270 96 338 17463 85 373 66 310 224 79 167 383 240 229 72 420 108 83 358 94 142 145 106 181 99 256 88 220 124 179 463 68 239 115 397 212 311 720 211 126 117 105 88 169 16536 120 163 27736 176 91 191 123 89 173 417 310 11232 1793.2600000000 145 11232 5 5 1792.8000000000 1793.6900000000 0.8900000000 280 2238 2.0000000000 1 1 1793.2600000000 164.8000000000 5 67 164.8000000000 False False 182 124 192 123 203 11233 1800.1100000000 145 11233 5 5 1799.9000000000 1800.4300000000 0.5300000000 283 2158 1.0000000000 2 4 1800.0300000000 146.7096688553 5 67 147.4000000000 False False 131 107 260 132 107 11234 1804.6200000000 145 11234 88 88 1803.0100000000 1806.3000000000 3.2900000000 284 2051 0.8278688524 66 122 1804.6200000000 1008.2518305576 88 100 3195.0795454545 False False 5787 6072 2542 7264 1266 4754 662 2046 3898 953 1148 4727 616 3274 930 3935 7559 5902 956 7017 6424 3281 2760 1360 2151 698 931 5253 906 2686 675 5029 2779 2967 6708 2892 4449 1837 5129 2401 6256 1292 2022 2750 1669 836 3049 2097 1093 5319 2065 756 985 6524 1900 3146 5869 6772 5582 2991 1491 2547 5912 562 1233 7799 1063 4728 6363 4624 3698 2609 1904 5287 477 6075 1058 1257 6779 362 5931 823 4920 975 1952 668 935 3538 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11235 1813.6600000000 145 11235 90 88 1812.2000000000 1814.4700000000 2.2700000000 287 1851 0.5865384615 23 104 1813.6900000000 1903.8351077788 88 100 12340.1136363636 False False 9653 6764 6452 20887 22987 11669 22907 13207 13203 142 14356 21352 15666 10723 21575 1063 16153 20292 14280 16345 19589 8208 14087 13226 14075 142 14089 14815 20177 4789 94 8556 15733 668 21032 20110 5917 14676 6724 13522 8361 15678 4683 15516 14058 13624 9443 16083 22147 22931 13499 13752 13627 8792 18975 719 23119 18993 18884 897 3051 3944 8594 23606 21889 16146 21571 7974 6796 10377 6612 7429 383 8441 69 10120 22834 184 10975 20028 16579 14922 10216 15528 5497 13115 14645 719 11236 1817.5700000000 145 11236 11 11 1817.2200000000 1817.7500000000 0.5300000000 287 1856 0.3823529411 20 68 1817.5300000000 2514.1854504531 11 67 12110.0000000000 False False 7351 14501 8252 13178 12613 15230 9373 13476 12675 14059 12502 11237 1821.8400000000 145 11237 8 6 1821.0300000000 1822.7700000000 1.7400000000 289 10272 1.0000000000 1 1 1821.8400000000 63.8333333333 6 40 63.8333333333 False False 54 59 76 53 71 70 11238 1835.6300000000 145 11238 5 5 1835.3500000000 1835.8000000000 0.4500000000 294 1831 9.8333333333 4 6 1835.6000000000 154.2894501839 5 100 302.6000000000 False False 579 264 218 75 377 11239 1840.2200000000 145 11239 86 79 1839.4500000000 1841.1100000000 1.6600000000 296 2621 8.0000000000 2 2 1840.2400000000 100.0000000000 79 100 219.4430379746 False False 91 158 191 214 113 189 308 283 198 778 108 327 274 152 82 123 185 200 297 208 232 97 164 158 290 302 344 243 189 101 243 88 277 140 300 455 111 99 158 720 101 355 53 188 207 120 265 141 154 453 328 177 173 113 153 206 286 561 111 194 201 149 249 157 66 112 102 117 160 171 434 213 106 280 377 117 524 156 116 11240 1845.2000000000 145 11240 70 64 1844.2900000000 1845.9900000000 1.7000000000 298 10271 1.0000000000 1 1 1845.2000000000 81.2187500000 64 100 81.2187500000 False False 63 64 73 71 73 67 98 83 142 103 99 88 74 73 76 70 100 70 88 105 58 91 85 62 105 67 91 79 84 90 68 95 92 60 84 98 69 84 173 70 61 59 61 69 63 73 77 63 91 111 59 108 103 56 69 80 94 63 86 75 75 57 90 70 11241 1851.0200000000 145 11241 93 86 1850.2700000000 1851.8600000000 1.5900000000 301 2495 0.4640000000 37 125 1851.0500000000 9254.9031533209 86 100 1474.6511627907 False False 1997 428 224 173 229 720 179 717 317 1825 316 2245 373 346 243 73 6443 3714 89 320 908 481 3038 1369 2045 85 89 435 920 165 10806 190 100 9347 1461 511 244 10694 242 7339 156 8414 681 322 266 790 180 68 1776 7549 3983 333 445 302 108 118 331 246 198 131 341 174 289 5568 169 495 259 395 303 193 122 538 1231 2371 170 2108 500 78 69 4998 1760 194 192 5982 333 151 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 11242 1856.4100000000 145 11242 20 20 1855.9700000000 1856.6800000000 0.7100000000 303 2480 0.0967741935 31 31 1856.5500000000 100.0000000000 20 100 84.0500000000 False False 60 103 111 106 63 85 85 73 60 133 93 80 122 80 68 63 91 64 66 75 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 11243 1860.4800000000 145 11243 76 76 1859.8800000000 1861.1400000000 1.2600000000 304 2385 0.4844720496 33 161 1860.5200000000 4641.8951428917 76 100 1122.7500000000 False False 1314 241 81 112 154 428 92 399 103 1394 122 1481 234 256 155 4752 2347 174 646 306 2191 1123 1341 317 701 64 7645 115 6332 1002 348 135 7249 105 4949 96 6205 442 189 129 428 108 1134 4862 3159 180 281 205 160 145 89 74 186 108 194 3910 128 247 113 177 138 109 86 257 938 1553 132 1570 214 3403 1110 124 88 3940 197 113 11244 1866.9000000000 145 11244 34 29 1865.7600000000 1868.4500000000 2.6900000000 305 2353 90.0000000000 1 1 1866.9000000000 1145.9655172413 29 100 1145.9655172413 False False 62 1938 64 5211 670 84 70 4569 81 793 2651 282 125 67 67 98 511 58 393 1744 54 336 3633 1376 6121 1013 85 67 1010 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 11245 1872.0100000000 145 11245 8 7 1870.7800000000 1872.3200000000 1.5400000000 307 2280 0.6451612903 17 62 1872.0900000000 497.7516256107 7 100 958.0000000000 False False 1576 1127 823 60 72 1278 1770 11246 1876.7900000000 145 11246 88 85 1874.3800000000 1877.7000000000 3.3200000000 308 3242 9.0000000000 2 4 1876.7800000000 650.3998481483 85 100 1241.2352941176 False False 1093 311 251 92 256 562 418 713 339 4135 269 101 1766 177 250 166 76 4113 2666 64 178 321 553 2042 2736 1643 66 200 268 1869 269 8154 347 91 7296 925 256 142 8550 95 6174 5066 507 281 142 786 183 69 1297 4979 1908 152 381 339 93 65 342 273 182 137 466 268 4993 117 437 179 220 249 60 90 639 2635 2000 382 4443 311 172 53 3933 1328 283 138 4313 316 305 11247 1881.7900000000 145 11247 81 64 1881.1500000000 1882.9800000000 1.8300000000 311 3113 12.0000000000 3 3 1881.8200000000 100.0000000000 64 100 490.4531250000 False False 1245 79 80 58 123 324 221 292 72 1144 145 81 2468 1948 98 111 394 316 721 352 71 107 91 206 118 970 326 112 402 87 73 463 348 92 237 416 2316 2511 145 193 80 98 72 59 93 85 200 2355 107 137 103 230 106 77 216 1595 258 151 1750 1051 249 74 2529 158 11248 1883.9900000000 145 11248 9 9 1883.8900000000 1884.2000000000 0.3100000000 311 3096 10.5000000000 2 2 1883.9000000000 100.0000000000 9 100 286.4444444444 False False 525 128 372 233 252 85 69 389 525 11249 1893.6800000000 145 11249 40 40 1893.1700000000 1894.2700000000 1.1000000000 313 3296 0.5652173913 9 23 1893.5800000000 290.9118173928 40 100 185.3750000000 False False 522 173 188 89 201 256 175 135 219 110 63 306 69 128 262 150 195 62 155 1019 80 60 243 813 74 107 143 87 198 68 66 67 74 97 145 147 113 184 72 100 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 11250 1897.2800000000 145 11250 25 25 1896.7500000000 1897.8200000000 1.0700000000 314 3345 0.5263157894 30 38 1897.2500000000 424.0405330884 25 100 236.0400000000 False False 237 127 309 181 135 179 117 126 576 62 516 564 419 263 84 370 86 62 368 179 150 143 264 71 313 11251 1904.6900000000 145 11251 7 5 1903.5800000000 1905.1700000000 1.5900000000 315 10273 1.0000000000 1 1 1904.6900000000 98.4000000000 5 80 98.4000000000 False False 97 112 53 117 113 11252 1908.1900000000 145 11252 16 14 1907.4000000000 1909.3400000000 1.9400000000 315 10280 2.0000000000 1 1 1908.1900000000 78.7142857142 14 60 78.7142857142 False False 82 78 68 55 164 67 62 68 61 97 73 66 87 74 11253 1914.3600000000 145 11253 10 10 1914.0600000000 1914.9400000000 0.8800000000 316 10286 1.0000000000 1 1 1914.3600000000 70.9000000000 10 67 70.9000000000 False False 59 87 81 64 76 78 73 69 51 71 11254 1917.4700000000 145 11254 12 12 1916.9400000000 1918.2000000000 1.2600000000 316 2686 1.5000000000 2 4 1917.3600000000 263.5226227602 12 100 292.2500000000 False False 172 461 391 213 280 214 274 227 406 178 194 497 11255 1920.7900000000 145 11255 30 26 1919.8900000000 1921.7700000000 1.8800000000 316 2742 9.0000000000 1 1 1920.7900000000 110.9230769230 26 100 110.9230769230 False False 148 139 72 91 112 86 98 60 95 128 78 96 121 64 395 77 397 64 57 57 55 74 101 111 50 58 11256 1927.7000000000 145 11256 17 17 1927.1600000000 1928.4500000000 1.2900000000 322 2779 0.6500000000 6 20 1927.7900000000 195.9441784466 17 83 139.9411764705 False False 206 77 86 112 69 74 110 131 62 102 71 453 107 490 63 93 73 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11257 1940.1900000000 145 11257 88 88 1939.5200000000 1940.7600000000 1.2400000000 326 2818 0.8405797101 34 69 1940.1600000000 628.9049818630 88 100 2866.6363636363 False False 947 758 775 5487 2188 1795 2801 4292 1215 354 5626 5430 2315 1530 2749 394 1121 6311 6465 1773 1636 1361 4946 3976 6850 377 7950 1077 1217 853 81 949 8889 222 1598 7135 648 4469 717 12642 704 6308 734 7821 9965 6143 1590 5460 2835 3988 8547 4922 5697 936 3679 235 3467 1402 6645 409 342 578 768 1485 3357 1526 2995 800 753 2267 870 1018 111 1996 76 1057 2632 300 2019 1120 1446 3982 1142 4914 921 6349 3875 159 11258 1945.6000000000 145 11258 92 85 1944.1700000000 1947.0400000000 2.8700000000 327 3008 0.3750000000 6 24 1945.1400000000 787.1842203005 85 100 274.0705882352 False False 128 243 355 273 249 502 64 80 476 1918 249 414 61 186 233 181 199 291 102 179 252 166 112 76 124 1422 264 103 361 1167 117 60 254 102 77 69 82 68 243 105 115 154 182 134 180 81 271 384 100 96 75 189 109 180 255 187 252 119 529 86 269 69 287 72 280 618 217 158 154 206 92 132 1418 73 126 2554 202 89 186 80 181 78 110 192 168 11259 1953.9200000000 145 11259 9 9 1952.8500000000 1954.4200000000 1.5700000000 330 3690 11.0000000000 2 2 1954.0400000000 100.0000000000 9 83 132.0000000000 False False 114 73 296 116 266 146 60 60 57 11260 1959.8000000000 145 11260 78 70 1958.6400000000 1960.8800000000 2.2400000000 332 5919 2.0000000000 1 1 1959.8000000000 142.3142857142 70 100 142.3142857142 False False 81 63 223 73 238 50 73 130 111 434 102 86 121 71 165 69 456 67 133 52 168 106 128 73 89 81 151 144 69 188 80 216 88 123 59 117 672 386 162 92 93 161 104 92 361 124 97 133 132 98 125 116 61 119 86 127 165 140 186 136 114 107 99 97 151 67 438 84 102 57 11261 1964.3700000000 145 11261 7 7 1964.2500000000 1964.6700000000 0.4200000000 334 3701 0.1111111111 16 27 1964.4600000000 107.5501188237 7 100 75.8571428571 False False 87 71 94 72 62 70 75 11262 1972.7800000000 145 11262 8 6 1972.2800000000 1973.6800000000 1.4000000000 335 7837 0.3333333333 8 9 1972.9300000000 100.3177503775 6 60 124.0000000000 False False 102 94 185 67 169 127 11263 1978.5000000000 145 11263 60 56 1977.6700000000 1979.1100000000 1.4400000000 336 3718 0.1333333333 9 30 1978.5000000000 239.8799886566 56 100 105.6964285714 False False 87 78 121 109 55 94 92 217 154 75 69 104 105 100 160 120 108 169 81 121 61 179 91 158 75 87 294 61 147 135 129 53 98 104 107 117 94 96 61 94 146 137 67 60 80 113 72 84 78 71 60 105 103 103 53 127 11264 1984.0400000000 145 11264 5 5 1983.9200000000 1984.2500000000 0.3300000000 338 3740 0.9551282051 62 156 1984.1200000000 1175.3598115539 5 100 1665.8000000000 False False 2269 1595 1031 1056 2378 11265 1987.3400000000 145 11265 40 40 1986.7200000000 1987.8200000000 1.1000000000 338 3777 1.3333333333 1 3 1987.3400000000 107.3902784598 40 100 141.2750000000 False False 101 87 121 171 131 92 117 62 110 320 166 139 186 191 69 146 111 157 158 104 113 236 145 132 121 102 162 228 309 90 95 132 74 107 149 62 128 183 197 147 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 11266 1997.3500000000 145 11266 88 88 1996.8200000000 1998.1900000000 1.3700000000 341 3840 0.9240506329 35 79 1997.3400000000 319.9799671803 88 100 711.4090909090 False False 212 420 833 1614 947 857 427 1023 1171 578 816 2903 889 420 669 82 660 2137 798 556 1324 494 1006 1113 870 338 1067 989 285 360 276 841 722 159 735 687 162 403 436 1659 278 641 219 423 1183 643 323 960 820 1382 1392 666 634 373 594 105 1242 1415 2081 97 302 213 269 860 914 673 292 925 380 450 538 329 72 776 372 576 422 542 1289 380 751 724 283 330 331 1230 882 90 11267 2003.1800000000 145 11267 12 12 2002.7800000000 2003.5700000000 0.7900000000 344 3917 1.0000000000 6 6 2003.1800000000 150.1598239318 12 100 117.2500000000 False False 128 270 55 163 64 52 70 237 143 81 82 62 11268 2034.1800000000 145 11268 5 5 2033.7500000000 2034.3800000000 0.6300000000 354 10668 1.0000000000 1 1 2034.1800000000 114.2000000000 5 100 114.2000000000 False False 131 65 76 172 127 11269 2046.0000000000 145 11269 94 94 2045.1900000000 2047.2800000000 2.0900000000 359 3419 0.8500000000 4 20 2046.0000000000 608.2719050590 94 100 1722.7553191489 False False 2268 1735 815 1292 1199 3173 1962 2252 2389 4342 1542 2716 868 2480 1861 2174 2337 1536 2597 2811 1297 1745 2538 1317 2002 1504 2272 1352 1420 1018 2399 1112 836 1673 792 2038 1516 1447 1787 902 2983 2950 955 1810 1905 2934 944 1099 1723 1636 922 555 906 2534 1284 3030 1943 920 1781 545 1572 1266 1596 1594 1428 1866 1686 578 898 1958 2513 2121 1044 1676 1018 980 2000 1924 714 1565 2359 1192 1543 3609 2970 1587 1956 1531 945 1595 742 2757 1060 1421 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11270 2079.0200000000 145 11270 88 88 2078.5100000000 2080.4400000000 1.9300000000 374 3443 0.7272727272 35 99 2079.0900000000 758.7977147397 88 100 4668.9090909090 False False 1798 1599 10971 2336 15969 22242 2421 3817 21736 7438 2780 3299 2019 1703 18137 751 2109 3352 3928 2738 2477 1121 3594 2706 3684 7339 4181 1632 895 7619 7587 2539 4230 329 2328 3891 1289 3078 1192 6378 1763 3030 748 3777 5099 2179 1458 2865 22330 1782 4316 3222 4078 1967 2415 497 1951 2334 2755 611 10642 1345 1662 1031 21905 2910 20542 16276 1350 2255 1964 1049 274 2415 2650 1883 3253 8975 3764 856 1761 2933 1261 2117 667 4408 21877 430 11271 2091.5500000000 145 11271 33 29 2090.9100000000 2092.2100000000 1.3000000000 378 3579 1.0000000000 2 5 2091.7200000000 121.4496687408 29 100 123.0344827586 False False 56 62 64 449 66 59 107 79 69 86 245 121 170 108 75 185 110 87 67 164 111 87 60 90 57 56 444 109 125 11272 2099.2100000000 145 11272 64 50 2098.1400000000 2100.4200000000 2.2800000000 380 3672 20.0000000000 2 2 2099.2800000000 100.0000000000 50 100 268.8200000000 False False 108 71 94 232 156 1949 64 175 78 164 68 68 94 91 86 62 113 1453 99 130 1278 115 109 79 147 93 70 135 71 96 122 54 67 73 107 147 145 183 83 58 87 64 1362 65 2911 81 62 62 77 83 11273 2112.7800000000 145 11273 54 48 2111.7800000000 2113.6700000000 1.8900000000 384 10664 1.0000000000 1 1 2112.7800000000 97.3333333333 48 83 97.3333333333 False False 94 71 164 61 93 84 156 78 137 114 87 89 110 157 98 99 65 72 61 94 85 79 125 155 65 198 84 83 82 68 163 64 70 62 67 115 75 73 107 57 74 165 138 70 77 89 136 62 11274 2136.3200000000 145 11274 72 71 2134.6400000000 2136.7000000000 2.0600000000 394 4418 0.7804878048 22 41 2136.3300000000 1214.1981320720 71 100 355.4788732394 False False 189 455 63 596 120 295 165 329 323 712 301 137 82 492 659 534 247 507 76 266 277 799 237 506 337 228 143 770 585 637 132 184 408 1102 550 629 79 772 501 321 145 265 68 488 482 406 576 485 203 495 514 607 458 95 268 66 116 433 134 112 151 255 216 480 103 443 371 137 279 479 164 11275 2142.2900000000 145 11275 73 73 2141.5300000000 2144.4600000000 2.9300000000 395 4300 0.9328859060 19 149 2142.3100000000 13436.4713394312 73 100 11913.0958904110 False False 2700 17117 3046 28301 2427 6024 13347 9462 62 4800 34575 4649 2379 4799 22576 30851 9145 3983 23468 1306 7509 9043 36804 8374 16452 2628 4312 35247 28420 27994 1819 4388 17874 40757 22375 29438 869 32586 9331 5178 1477 12529 3827 22285 8047 7891 10178 23323 9290 21976 23447 28137 2694 1951 21828 5866 4105 4205 6525 18963 2822 674 1450 6116 3437 1211 18839 5970 1808 4247 775 9865 7483 11276 2159.2000000000 145 11276 82 77 2158.2700000000 2161.0100000000 2.7400000000 400 4277 3.0000000000 1 1 2159.2000000000 795.1558441558 77 100 795.1558441558 False False 1665 414 822 104 156 154 489 153 654 1092 2122 353 115 76 648 984 4138 2389 718 207 558 440 846 951 521 56 161 848 710 542 1062 381 368 1116 497 708 162 850 994 676 194 416 110 691 920 3236 4627 490 341 62 701 709 1030 64 61 305 530 88 123 2369 129 169 414 259 143 216 267 2160 198 298 619 2785 1177 611 149 4552 114 11277 2166.3900000000 145 11277 9 9 2166.0300000000 2166.6600000000 0.6300000000 401 10667 1.0000000000 1 1 2166.3900000000 93.7777777777 9 83 93.7777777777 False False 134 58 83 113 112 69 58 97 120 11278 2171.4900000000 145 11278 14 14 2171.0000000000 2172.2600000000 1.2600000000 401 10665 1.0000000000 1 1 2171.4900000000 83.5714285714 14 100 83.5714285714 False False 69 59 96 81 92 54 84 81 99 110 60 94 82 109 11279 2181.7600000000 145 11279 39 32 2180.6700000000 2183.8700000000 3.2000000000 402 10666 1.0000000000 1 1 2181.7600000000 93.4375000000 32 100 93.4375000000 False False 76 78 86 73 60 127 68 142 87 84 95 87 87 123 80 102 95 86 74 124 108 105 101 129 57 118 72 64 145 67 89 101 11280 2185.4900000000 145 11280 9 9 2185.0400000000 2186.1100000000 1.0700000000 405 10662 1.0000000000 1 1 2185.4900000000 133.3333333333 9 83 133.3333333333 False False 102 68 119 72 96 286 98 150 209 11281 2200.1400000000 145 11281 18 18 2199.5200000000 2200.5700000000 1.0500000000 411 8955 0.2857142857 7 7 2200.2900000000 133.2112486044 18 67 76.3333333333 False False 84 64 74 69 61 60 64 77 53 57 72 99 62 99 135 70 54 120 11282 2224.8800000000 145 11282 33 30 2223.9400000000 2226.3200000000 2.3800000000 420 4489 0.6000000000 2 5 2224.8800000000 151.4551504521 30 100 87.9000000000 False False 65 58 69 73 63 127 60 91 95 82 95 68 160 83 77 96 109 78 52 113 125 127 64 74 72 78 75 101 55 152 11283 2231.8400000000 145 11283 10 8 2231.0700000000 2232.3000000000 1.2300000000 423 4475 0.4545454545 10 11 2231.8300000000 100.0000000000 8 83 81.0000000000 False False 104 67 73 55 74 106 76 93 11284 2244.2200000000 145 11284 91 91 2241.4400000000 2245.7100000000 4.2700000000 427 3975 0.3750000000 5 16 2244.5400000000 1324.2285665560 91 100 2960.7582417582 False False 3037 3012 1819 4096 1788 5450 2938 3148 4321 5443 2482 4040 1913 3663 3278 3275 3996 4073 3298 4829 3577 2696 3732 2147 2928 2982 2896 2171 3165 1235 4170 1580 1692 2919 872 3691 2871 2205 2641 1885 4538 5056 2568 3043 3174 4840 1764 1423 2527 2781 1790 3462 3573 2048 4570 3264 1922 3265 4139 3595 5100 2886 2361 2979 2684 1287 3286 3672 3247 1247 3136 2186 1968 3098 2869 822 2390 3703 2306 1875 5176 4833 2482 3201 2358 1503 2019 1026 4120 2332 1981 11285 2246.9600000000 145 11285 6 6 2246.5500000000 2247.2400000000 0.6900000000 428 10663 1.0000000000 1 1 2246.9600000000 1677.3333333333 6 60 1677.3333333333 False False 3552 184 554 654 573 4547 11286 2265.2400000000 145 11286 20 16 2264.2200000000 2265.8000000000 1.5800000000 432 3929 0.4444444444 7 9 2265.8100000000 172.7008230345 16 100 92.2500000000 False False 81 74 141 78 65 122 80 109 70 78 113 125 77 96 67 100 11287 2273.2100000000 145 11287 47 42 2271.5400000000 2275.0100000000 3.4700000000 435 5510 2.0000000000 1 1 2273.2100000000 105.5000000000 42 100 105.5000000000 False False 81 71 69 91 67 143 85 79 66 87 117 89 72 78 113 237 90 84 75 133 75 55 79 265 204 95 76 240 114 176 56 56 92 61 94 70 91 64 84 101 158 198 11288 2286.1700000000 145 11288 63 62 2284.5700000000 2288.4700000000 3.9000000000 438 4067 0.9178082191 30 146 2286.2100000000 2122.7572836029 62 100 9722.9032258064 False False 9857 6164 8953 8660 13831 12096 15973 7509 6586 11092 20639 14170 7496 3950 10375 8604 17714 19059 5068 1877 15593 9483 12144 6140 7092 6471 20298 8683 13140 2391 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120 582 4816 507 332 128 335 274 4337 297 457 7478 2047 930 181 11490 11291 2303.9500000000 145 11291 5 5 2303.8600000000 2304.4000000000 0.5400000000 441 4708 1.3571428571 2 14 2304.2000000000 288.9193857808 5 100 281.6000000000 False False 414 218 174 228 374 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 34608af7-9e64-4a2e-a1fc-0a2b67a95d2c Siloxane A233004 101 True False False 1 11292 2323.4100000000 145 11292 34 29 2322.6200000000 2324.5300000000 1.9100000000 450 6655 0.2258064516 14 31 2323.4300000000 233.9862738741 29 67 111.6206896551 False False 91 72 59 129 152 63 108 258 161 134 118 126 65 65 178 97 57 101 99 183 94 140 74 187 65 89 93 60 119 11293 2351.9700000000 145 11293 12 12 2351.5900000000 2352.3700000000 0.7800000000 462 10661 1.0000000000 1 1 2351.9700000000 75.7500000000 12 67 75.7500000000 False False 96 82 58 91 59 72 60 74 81 101 53 82 11294 2353.6200000000 145 11294 7 7 2353.1700000000 2354.1900000000 1.0200000000 462 5609 0.2142857142 11 28 2352.9600000000 295.4412087507 7 100 166.4285714285 False False 273 50 201 122 64 193 262 11295 2359.5600000000 145 11295 81 81 2358.8700000000 2360.5400000000 1.6700000000 463 4760 0.8135593220 41 59 2359.5600000000 145.4078149089 81 100 235.7530864197 False False 355 121 108 347 100 296 175 329 264 180 320 467 161 192 270 354 342 443 364 309 78 471 257 287 205 223 109 158 116 231 117 386 147 182 279 97 425 132 192 273 370 146 116 210 121 176 305 401 656 216 201 185 251 290 273 205 104 132 191 219 132 330 135 210 140 249 139 111 113 264 209 182 285 155 181 367 167 117 592 181 207 11296 2369.2900000000 145 11296 5 5 2369.0000000000 2369.8000000000 0.8000000000 466 4738 0.7195121951 60 82 2369.3500000000 179.3519405101 5 100 288.4000000000 False False 416 245 206 87 488 11297 2389.5000000000 145 11297 10 10 2388.9200000000 2390.1800000000 1.2600000000 473 10671 1.0000000000 1 1 2389.5000000000 63.7000000000 10 60 63.7000000000 False False 64 79 69 52 65 61 57 78 54 58 11298 2409.0000000000 145 11298 5 5 2408.8600000000 2409.2700000000 0.4100000000 481 4565 14.0000000000 1 1 2409.0000000000 546.2000000000 5 100 546.2000000000 False False 731 455 379 323 843 11299 2411.7200000000 145 11299 38 35 2410.7200000000 2412.8300000000 2.1100000000 481 6193 0.1875000000 6 16 2411.6700000000 188.9619196443 35 100 86.3142857142 False False 94 77 95 125 75 62 57 70 118 71 77 146 72 66 75 68 72 167 93 75 78 107 103 118 66 94 97 97 54 56 72 78 83 106 57 11300 2414.3900000000 145 11300 5 5 2414.3500000000 2414.8100000000 0.4600000000 481 4532 0.4444444444 20 45 2414.5400000000 346.2326056743 5 100 411.0000000000 False False 625 284 281 242 623 11301 2453.0400000000 145 11301 6 5 2452.5600000000 2454.0200000000 1.4600000000 491 10672 1.0000000000 1 1 2453.0400000000 129.2000000000 5 60 129.2000000000 False False 133 108 98 247 60 11302 2458.1900000000 145 11302 42 40 2457.6300000000 2459.3800000000 1.7500000000 492 10673 0.5000000000 3 4 2458.2200000000 120.3429562571 40 100 163.2000000000 False False 113 52 78 69 87 564 139 188 78 83 162 277 693 63 171 300 77 145 88 91 180 110 85 74 66 150 203 68 99 122 60 63 271 77 685 230 92 124 132 119 11303 2497.1100000000 145 11303 8 8 2496.2600000000 2497.6600000000 1.4000000000 506 7114 1.0000000000 4 5 2497.1600000000 132.4785254304 8 83 171.7500000000 False False 108 225 132 66 177 247 216 203 11304 2515.1200000000 145 11304 9 9 2514.4800000000 2516.0600000000 1.5800000000 510 4614 2.5000000000 1 2 2515.3000000000 100.0000000000 9 67 102.0000000000 False False 139 144 58 82 118 85 109 111 72 11305 2550.8000000000 145 11305 22 18 2549.6700000000 2551.3000000000 1.6300000000 517 6957 0.1875000000 16 16 2550.7700000000 100.0000000000 18 100 78.8888888888 False False 69 73 71 79 86 60 65 94 74 52 121 55 73 88 134 90 56 80 11306 2553.7200000000 145 11306 5 5 2553.2600000000 2554.0300000000 0.7700000000 518 8271 0.7000000000 9 10 2553.9000000000 249.0349281691 5 100 369.2000000000 False False 266 179 494 55 852 11307 2571.7500000000 145 11307 27 25 2570.4700000000 2572.7500000000 2.2800000000 524 4970 0.3076923076 19 26 2571.9200000000 164.5643918955 25 83 74.7600000000 False False 71 50 157 63 92 113 69 74 61 68 57 62 51 64 106 60 60 57 78 103 63 64 56 89 81 11308 2586.8100000000 145 11308 48 47 2585.3100000000 2589.5000000000 4.1900000000 527 6596 0.7692307692 1 13 2586.6800000000 378.9243355368 47 83 139.3191489361 False False 114 67 75 142 152 99 206 279 100 57 121 278 340 114 91 247 268 86 130 81 201 125 192 180 106 111 197 140 231 78 128 190 194 71 65 140 90 52 62 100 222 88 150 113 66 81 128 11309 2604.8900000000 145 11309 81 73 2603.2300000000 2607.4900000000 4.2600000000 530 6160 0.4444444444 4 9 2604.8800000000 183.1790051200 73 100 131.6849315068 False False 183 107 65 270 160 137 145 284 70 236 156 121 128 163 94 154 217 99 123 214 75 107 149 120 75 66 226 71 185 83 99 272 271 77 136 120 274 56 93 88 68 64 215 83 229 82 136 136 74 67 115 111 67 64 115 163 147 63 80 142 73 84 104 71 81 239 222 178 109 68 84 224 86 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11310 2621.2100000000 145 11310 88 88 2619.3900000000 2622.8200000000 3.4300000000 531 5012 0.6558441558 39 154 2621.2200000000 3829.7020659403 88 100 10412.1477272727 False False 9427 8088 4978 12492 9437 14416 16285 15082 12053 1733 15759 11275 13091 10400 14523 5769 6589 15821 17416 13432 10415 5359 16893 15155 16772 1073 16736 5668 9699 7540 840 4396 17814 2574 10235 17878 5947 14020 5609 13038 9627 17764 3216 16699 14516 16002 5918 13745 11630 12821 14553 17404 17144 9195 11527 3601 16985 9174 14357 4338 4214 4736 7252 13724 16723 14272 13902 10476 5516 7576 6071 4393 1534 7292 1185 11028 16218 2436 11438 10451 8224 14704 5578 14233 2767 16918 14141 3324 11311 2624.4800000000 145 11311 9 9 2623.7300000000 2624.8700000000 1.1400000000 532 8437 0.3500000000 11 20 2624.4900000000 203.0014323032 9 83 12133.1111111111 False False 10090 7472 15149 16545 10741 12951 10331 13336 12583 11312 2627.9200000000 145 11312 11 11 2626.9700000000 2628.1300000000 1.1600000000 533 8032 1.0000000000 2 4 2627.7400000000 117.7184217220 11 100 130.1818181818 False False 63 106 193 111 171 96 103 123 226 96 144 11313 2648.4100000000 145 11313 5 5 2647.9000000000 2648.6100000000 0.7100000000 541 10670 1.0000000000 1 1 2648.4100000000 76.8000000000 5 60 76.8000000000 False False 106 64 87 63 64 11314 2651.6800000000 145 11314 26 25 2651.3000000000 2652.3400000000 1.0400000000 542 8981 0.6666666666 1 3 2651.7000000000 179.3557536238 25 100 218.2800000000 False False 136 226 306 103 195 257 221 88 212 166 234 141 553 154 308 209 333 75 173 250 269 364 201 114 169 11315 2668.1600000000 145 11315 9 9 2667.6000000000 2668.4500000000 0.8500000000 546 4936 0.4166666666 37 60 2668.1800000000 185.3575960589 9 100 150.8888888888 False False 157 123 81 86 149 51 193 264 254 11316 2693.0100000000 145 11316 13 11 2691.7600000000 2694.7000000000 2.9400000000 554 6168 0.1875000000 11 16 2692.3900000000 145.0388858003 11 83 95.5454545454 False False 75 60 82 91 86 57 69 122 93 215 101 11317 2701.1300000000 145 11317 23 19 2700.6300000000 2701.9800000000 1.3500000000 556 4891 1.5000000000 1 2 2701.0700000000 112.5845065710 19 100 111.8421052631 False False 75 147 89 125 153 70 79 158 113 103 144 106 82 92 84 185 169 62 89 11318 2706.5100000000 145 11318 59 51 2704.7400000000 2709.5100000000 4.7700000000 557 6986 2.0000000000 2 2 2706.5000000000 100.0000000000 51 83 144.1372549019 False False 138 82 93 202 209 67 207 361 157 82 123 54 327 79 341 97 165 263 326 117 104 59 88 166 68 87 200 62 238 112 92 201 133 189 84 174 224 230 74 62 65 67 179 91 59 199 144 101 105 124 80 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 11319 2716.5000000000 145 11319 5 5 2716.3500000000 2717.1000000000 0.7500000000 561 4902 0.8550724637 44 138 2716.5000000000 788.7049037697 5 100 776.6000000000 False False 765 530 617 395 1576 11320 2721.8100000000 145 11320 33 28 2721.0600000000 2722.5000000000 1.4400000000 562 4830 2.8666666666 6 15 2722.0100000000 808.2489643448 28 100 253.8571428571 False False 91 51 79 1102 54 82 73 127 695 105 50 55 596 142 103 204 91 142 112 67 66 85 117 58 718 1906 68 69 11321 2733.6000000000 145 11321 8 8 2732.6200000000 2733.8100000000 1.1900000000 565 4812 5.0000000000 1 1 2733.6000000000 136.1250000000 8 100 136.1250000000 False False 152 55 207 65 179 190 89 152 11322 2738.7500000000 145 11322 26 24 2737.5700000000 2739.4600000000 1.8900000000 566 8984 1.0000000000 2 2 2738.9000000000 100.0000000000 24 100 145.3750000000 False False 136 166 53 136 92 105 159 152 130 162 126 125 301 128 175 96 188 106 166 192 231 98 140 126 11323 2742.2900000000 145 11323 5 5 2741.7900000000 2742.6800000000 0.8900000000 567 4866 0.7727272727 37 44 2742.4400000000 141.0872785093 5 100 148.6000000000 False False 129 95 117 87 315 11324 2769.1800000000 145 11324 11 10 2767.3200000000 2771.3500000000 4.0300000000 572 10669 1.0000000000 1 1 2769.1800000000 89.0000000000 10 100 89.0000000000 False False 160 50 54 79 63 135 88 95 105 61 11325 2790.0400000000 145 11325 98 86 2787.3800000000 2794.9900000000 7.6100000000 576 5258 3.0000000000 1 1 2790.0400000000 207.7093023255 86 100 207.7093023255 False False 320 134 73 484 544 245 229 591 136 472 101 254 268 236 184 128 224 363 111 263 387 136 123 239 157 169 65 375 119 73 95 271 86 55 178 80 510 478 92 255 140 552 105 63 150 126 103 70 101 365 101 460 177 232 66 203 127 121 187 201 128 298 186 299 228 76 165 65 92 192 136 111 168 121 119 506 450 385 215 121 52 76 80 463 100 78 11326 2802.2900000000 145 11326 21 20 2801.4800000000 2803.2500000000 1.7700000000 578 7914 0.5555555555 8 9 2802.3400000000 194.8293096160 20 100 125.9000000000 False False 74 186 146 127 102 161 59 59 188 88 143 74 66 175 82 119 267 195 74 133 11327 2809.2900000000 145 11327 34 33 2806.7600000000 2810.6000000000 3.8400000000 579 5282 7.2000000000 1 5 2807.2100000000 125.4485099065 33 100 393.5151515151 False False 369 494 409 585 234 340 543 477 157 109 153 368 441 481 324 1124 360 642 335 122 105 632 115 329 537 695 709 229 348 203 525 434 58 11328 2821.0500000000 145 11328 61 57 2817.9400000000 2825.1900000000 7.2500000000 581 6619 0.3571428571 3 28 2820.3600000000 425.7910931330 57 100 150.2807017543 False False 139 87 271 149 163 121 75 330 343 120 85 168 366 111 77 387 88 164 212 82 364 62 102 71 94 53 91 160 69 61 192 75 225 152 147 98 194 143 187 211 156 255 215 93 83 295 97 112 67 139 106 163 86 97 125 109 79 11329 2833.0900000000 145 11329 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 47 162 2833.0900000000 1216.1012012459 5 100 1843.0000000000 False False 1909 1017 1420 936 3933 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 11330 2866.3000000000 145 11330 5 5 2865.8400000000 2866.6300000000 0.7900000000 593 5203 0.7200000000 49 75 2866.2700000000 245.1711393310 5 100 295.8000000000 False False 284 170 190 163 672 11331 2936.3600000000 145 11331 23 23 2935.4100000000 2937.7800000000 2.3700000000 604 7134 0.8333333333 1 6 2936.1700000000 364.7494312070 23 100 223.7826086956 False False 178 209 273 106 117 237 180 74 296 169 213 438 162 242 120 392 226 272 367 359 129 174 214 11332 2945.2400000000 145 11332 47 39 2942.8700000000 2948.4600000000 5.5900000000 606 6887 0.3333333333 8 18 2945.2200000000 208.0023272615 39 83 125.2820512820 False False 83 64 104 158 260 228 92 129 266 98 98 310 84 125 101 64 257 71 108 137 60 66 219 106 122 79 112 132 89 113 174 166 77 140 54 92 82 96 70 11333 2954.6200000000 145 11333 8 8 2954.2100000000 2955.6200000000 1.4100000000 610 10687 1.0000000000 1 1 2954.6200000000 707.0000000000 8 83 707.0000000000 False False 728 397 487 473 715 981 1294 581 11334 2972.9700000000 145 11334 15 10 2970.2500000000 2973.5000000000 3.2500000000 614 10685 1.0000000000 1 1 2972.9700000000 196.0000000000 10 83 196.0000000000 False False 432 52 101 77 98 114 477 207 257 145 11335 2985.4400000000 145 11335 8 8 2984.5100000000 2986.4200000000 1.9100000000 616 10686 1.0000000000 1 1 2985.4400000000 188.6250000000 8 83 188.6250000000 False False 182 85 138 127 179 292 366 140 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 8575997e-7cce-4ec9-a161-37729718ca9f Siloxane A307006 101 True False False 1 11336 3060.4300000000 145 11336 9 8 3059.2400000000 3061.7100000000 2.4700000000 633 6907 0.4500000000 19 20 3060.9800000000 105.0453639354 8 60 104.6250000000 False False 179 139 57 103 156 64 71 68 11337 3063.0800000000 145 11337 5 5 3062.7400000000 3064.2700000000 1.5300000000 633 6918 3.0000000000 1 1 3063.0800000000 86.4000000000 5 33 86.4000000000 False False 61 72 112 112 75 11338 3085.4200000000 145 11338 45 42 3084.0900000000 3087.1300000000 3.0400000000 638 5227 0.2105263157 7 19 3085.3200000000 185.6289173546 42 83 94.6190476190 False False 104 58 96 174 73 81 126 81 60 145 80 68 120 119 170 82 56 78 64 58 132 67 66 79 67 108 143 72 89 86 165 76 80 95 155 89 61 66 87 132 78 88 11339 3095.5400000000 145 11339 5 5 3094.9800000000 3096.1400000000 1.1600000000 641 5118 0.6363636363 50 55 3095.7300000000 122.5013546265 5 100 139.4000000000 False False 163 58 113 75 288 11340 3346.0000000000 145 11340 34 31 3344.1000000000 3347.4700000000 3.3700000000 697 5132 0.2878787878 45 66 3346.2800000000 536.1702286024 31 100 204.2580645161 False False 124 128 88 621 217 168 102 106 310 132 168 89 338 147 61 59 154 54 77 165 311 366 137 133 225 117 249 1049 78 120 239 11341 998.7600000000 146 11341 105 94 998.0100000000 999.4000000000 1.3900000000 6 10684 1.0000000000 1 1 998.7600000000 223.3617021276 94 100 223.3617021276 False False 226 201 197 234 254 243 201 284 283 176 234 315 207 259 211 209 335 231 276 229 230 176 187 215 268 220 146 219 227 237 232 107 216 226 158 198 286 198 224 187 285 267 205 221 225 251 217 221 207 210 188 215 229 254 288 289 246 230 231 178 258 259 253 203 171 181 226 165 197 214 287 246 236 233 212 212 217 229 199 210 120 176 272 157 274 178 218 213 214 255 191 305 228 168 11342 1014.9800000000 146 11342 27 20 1014.0200000000 1015.6200000000 1.6000000000 10 10683 1.0000000000 1 1 1014.9800000000 69.5000000000 20 50 69.5000000000 False False 95 64 54 67 72 63 68 62 63 87 54 75 69 61 85 72 78 59 66 76 11343 1017.3100000000 146 11343 11 11 1016.7000000000 1018.0000000000 1.3000000000 10 6866 0.5000000000 4 4 1017.5000000000 100.0000000000 11 100 89.3636363636 False False 103 63 72 62 128 67 56 58 66 97 211 11344 1021.7900000000 146 11344 21 16 1019.5600000000 1022.9500000000 3.3900000000 11 10682 1.0000000000 1 1 1021.7900000000 73.1875000000 16 50 73.1875000000 False False 64 115 63 54 69 56 65 107 71 62 50 67 104 73 80 71 11345 1030.8200000000 146 11345 65 51 1029.4400000000 1032.1100000000 2.6700000000 15 7795 2.0000000000 1 1 1030.8200000000 78.3333333333 51 83 78.3333333333 False False 74 72 78 72 73 113 82 66 80 93 110 72 79 61 52 104 108 86 60 70 68 66 78 64 60 74 57 90 75 66 64 73 73 83 71 65 80 88 64 76 92 105 70 65 71 154 106 96 58 67 71 11346 1045.8200000000 146 11346 154 94 1044.9100000000 1050.2800000000 5.3700000000 20 10681 1.0000000000 1 1 1045.8200000000 217.9680851063 94 100 217.9680851063 False False 180 458 158 114 122 255 159 151 194 319 190 191 105 243 180 246 256 181 145 230 179 229 162 190 136 350 254 132 151 150 267 322 354 103 241 139 134 213 210 194 189 328 84 276 135 181 239 281 404 70 98 281 149 102 205 167 207 198 206 347 121 195 116 270 312 292 231 359 94 127 179 201 304 132 285 150 358 509 350 359 364 160 254 336 284 182 188 98 116 281 289 141 103 415 11347 1060.9100000000 146 11347 5 5 1060.7000000000 1061.0800000000 0.3800000000 21 28 3.5000000000 2 2 1060.8100000000 100.0000000000 5 100 204.8000000000 False False 208 169 215 124 308 11348 1091.2800000000 146 11348 206 93 1085.0300000000 1096.9400000000 11.9100000000 27 10680 1.0000000000 1 1 1091.2800000000 416.8924731182 93 100 416.8924731182 False False 464 840 58 181 191 447 149 149 997 119 461 260 109 192 106 186 95 174 586 107 97 222 163 353 978 686 192 94 77 533 351 950 348 249 198 100 570 907 303 183 747 201 711 631 417 495 1307 133 266 288 483 628 256 294 353 995 423 557 1153 103 150 144 233 489 189 157 273 483 195 190 478 775 696 634 593 748 195 373 1193 710 317 151 1048 686 160 739 241 145 134 201 225 479 1481 11349 1098.7000000000 146 11349 5 5 1098.3000000000 1098.8500000000 0.5500000000 29 10679 1.0000000000 1 1 1098.7000000000 67.0000000000 5 33 67.0000000000 False False 62 67 60 71 75 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 11350 1103.7200000000 146 11350 94 94 1103.0200000000 1104.0900000000 1.0700000000 30 82 1.0000000000 2 28 1103.6900000000 3115.0185085900 94 100 9567.6063829787 False False 7855 8675 5045 5453 4746 14145 6853 5897 12047 12887 7231 7109 3676 13297 7494 16134 14320 7570 6420 11083 12897 9973 7771 9575 4902 15842 8383 4990 6671 6391 13823 12573 15540 4395 11157 4202 1575 9071 9220 8322 2597 15456 2572 12675 7186 9622 8268 11822 19330 5117 4394 13116 7048 2540 5077 6918 9198 8350 9998 15606 4887 11296 1465 12549 13648 16505 13150 14891 5589 5340 8755 7620 12142 8322 14950 7905 15709 22517 17646 15841 8633 8409 8906 16838 13631 6238 9799 2700 7686 11662 12941 3341 5673 20071 11351 1122.4200000000 146 11351 69 57 1119.6400000000 1125.5000000000 5.8600000000 34 10678 1.0000000000 1 1 1122.4200000000 224.1228070175 57 100 224.1228070175 False False 190 113 76 211 113 85 355 63 579 215 99 695 52 131 198 160 141 271 207 182 137 80 53 107 292 78 72 620 88 431 301 175 64 83 338 294 514 162 831 152 228 143 360 472 141 137 153 67 88 569 482 82 53 199 119 79 395 11352 1131.1200000000 146 11352 96 94 1130.2600000000 1132.7300000000 2.4700000000 36 10677 1.0000000000 1 1 1131.1200000000 2933.2234042553 94 100 2933.2234042553 False False 3380 3693 3274 1355 2687 2807 1836 1912 1417 4130 1941 1571 3931 1622 4327 2054 1486 1465 1978 1282 1085 3993 3087 1698 1487 6430 4830 1575 2805 4403 4420 4864 3023 1401 2972 4493 1523 3086 3098 2649 1792 1284 1462 4866 1867 1807 2127 5565 3439 1589 4120 4633 1523 1588 1392 1736 4229 3107 4747 5345 1392 1181 2077 4929 2923 3567 3139 5195 5646 2601 1576 2407 4681 2921 2477 3092 2496 1741 2490 2730 5005 2779 1572 1846 1310 8002 3947 1955 2012 1767 4176 1642 2086 9075 11353 1146.1600000000 146 11353 42 33 1145.4100000000 1147.6500000000 2.2400000000 40 10676 1.0000000000 1 1 1146.1600000000 80.0909090909 33 100 80.0909090909 False False 63 71 61 119 91 97 68 54 100 89 66 61 69 122 61 59 81 60 156 97 144 67 61 64 85 63 62 57 61 61 110 90 73 11354 1153.5400000000 146 11354 29 27 1152.6200000000 1155.6600000000 3.0400000000 41 109 0.5714285714 6 7 1153.3000000000 313.2737894290 27 100 144.2962962962 False False 117 70 687 67 53 74 116 56 77 334 66 283 60 67 53 76 68 80 124 89 108 68 245 586 95 111 66 11355 1161.9000000000 146 11355 96 94 1161.3100000000 1162.3700000000 1.0600000000 42 6766 1.0000000000 8 8 1161.9000000000 100.0000000000 94 100 290.5212765957 False False 369 309 287 154 218 481 230 369 549 260 196 219 154 434 171 452 395 182 273 476 410 271 253 331 199 295 174 267 324 204 417 219 356 217 306 363 141 309 254 333 258 504 148 330 233 247 175 230 357 255 163 221 145 226 234 229 327 278 301 262 152 393 113 382 325 447 443 223 161 239 508 221 227 378 347 335 307 424 339 370 200 331 239 336 470 192 343 212 341 240 300 224 235 368 11356 1178.0200000000 146 11356 69 65 1175.8200000000 1179.4300000000 3.6100000000 49 132 2.0000000000 1 1 1178.0200000000 373.8615384615 65 100 373.8615384615 False False 105 68 958 65 121 237 694 859 257 95 75 84 120 868 757 168 121 72 206 257 787 776 57 72 783 174 673 63 154 65 1112 117 1054 888 971 770 65 196 1008 822 1013 916 117 171 738 121 1064 162 120 235 85 59 66 52 165 104 114 105 90 530 118 530 663 96 73 11357 1182.5000000000 146 11357 95 94 1182.0900000000 1183.0800000000 0.9900000000 50 10675 1.0000000000 1 1 1182.5000000000 227.3617021276 94 100 227.3617021276 False False 176 171 133 258 248 214 282 254 169 349 232 317 195 255 191 244 258 291 294 264 192 191 219 262 250 276 166 289 193 182 275 212 175 274 200 180 214 187 189 162 276 232 220 208 304 277 244 156 258 251 213 224 238 242 251 266 208 208 129 204 239 251 252 212 171 242 226 222 198 267 238 233 196 213 172 199 239 211 165 234 215 191 302 353 257 188 215 250 186 252 172 285 232 202 11358 1197.5500000000 146 11358 77 75 1196.8100000000 1198.9200000000 2.1100000000 53 154 2.0000000000 1 1 1197.5500000000 399.4933333333 75 100 399.4933333333 False False 548 664 542 77 60 971 665 739 251 95 541 161 484 260 98 466 321 720 266 712 237 190 263 295 845 221 359 456 500 325 833 599 297 508 119 360 301 231 259 521 788 68 60 310 96 136 729 387 502 139 417 210 421 303 375 486 92 558 169 701 525 994 490 282 223 842 553 863 340 82 322 213 337 83 506 11359 1201.1900000000 146 11359 98 94 1200.7000000000 1201.7400000000 1.0400000000 54 10674 1.0000000000 1 1 1201.1900000000 265.4148936170 94 100 265.4148936170 False False 266 263 199 299 248 226 387 308 176 325 262 413 201 284 201 370 373 313 388 232 281 244 262 230 352 276 233 297 243 240 318 226 243 284 205 274 272 205 293 201 335 267 255 287 232 320 228 201 282 234 212 238 256 260 299 299 281 204 215 245 262 196 349 395 178 350 271 213 248 350 266 242 212 228 190 228 257 249 249 244 272 234 351 320 238 219 241 299 214 278 207 340 268 228 11360 1208.5800000000 146 11360 53 45 1206.7500000000 1210.2700000000 3.5200000000 56 10700 1.0000000000 1 1 1208.5800000000 111.2444444444 45 100 111.2444444444 False False 76 111 160 92 70 85 191 171 112 71 109 55 184 61 54 293 126 113 67 92 123 115 173 153 135 90 61 53 76 58 117 183 68 109 83 110 95 160 300 57 67 61 101 65 100 11361 1222.1400000000 146 11361 96 94 1221.6200000000 1222.4600000000 0.8400000000 60 10701 1.0000000000 1 1 1222.1400000000 311.9680851063 94 100 311.9680851063 False False 427 423 405 154 170 660 213 329 564 236 151 226 153 426 214 493 431 168 136 601 537 308 225 262 196 258 161 261 372 150 435 177 449 214 358 308 176 429 297 339 254 577 156 332 216 217 188 216 446 353 147 255 137 197 233 274 363 312 337 262 179 512 129 389 401 411 610 227 174 180 512 246 240 480 510 392 391 460 466 442 167 271 248 237 541 113 316 181 470 226 295 227 211 507 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 11362 1236.7100000000 146 11362 99 94 1236.2400000000 1237.5800000000 1.3400000000 67 172 1.0000000000 26 26 1236.7100000000 100.0000000000 94 100 423.3085106382 False False 362 554 323 331 279 563 551 575 559 547 450 541 376 520 361 586 575 376 588 525 462 372 462 455 604 482 346 465 313 286 477 332 318 392 275 421 510 281 505 286 514 536 322 407 362 562 272 442 368 339 332 283 386 423 429 716 565 242 380 290 337 475 478 521 254 467 361 281 403 495 610 375 406 367 289 378 418 428 328 342 404 420 441 651 569 389 512 476 265 287 298 594 388 328 11363 1253.6400000000 146 11363 88 88 1253.0000000000 1254.4600000000 1.4600000000 71 187 1.0000000000 7 22 1253.6400000000 936.8615785950 88 100 4572.1250000000 False False 2495 1304 1081 6568 5666 2281 5347 4891 1854 646 11679 11530 5394 3223 5587 1078 1632 8469 10424 3174 3752 1850 6061 6684 9071 377 15157 1986 3675 837 317 1584 6727 723 2208 4758 1552 4475 1260 11911 2083 8735 1287 7031 16526 12443 2525 5174 5531 9715 14639 7835 9577 1415 4643 520 7022 3595 9015 644 821 1027 1614 3761 7109 3744 4945 1645 1097 1561 989 2125 497 1957 257 2892 5324 605 3109 3287 3339 7070 1981 10743 1131 12146 7418 910 11364 1259.4000000000 146 11364 95 94 1258.9900000000 1260.0300000000 1.0400000000 72 5975 0.7586206896 22 29 1259.3800000000 320.1604617926 94 100 1078.4255319148 False False 879 1056 873 731 791 1390 1106 1292 1493 4020 601 1096 610 1402 698 1320 1212 873 949 1446 1064 855 802 1137 987 992 2107 990 839 632 1253 3355 910 907 797 990 685 852 850 808 1135 1338 592 1008 773 1116 654 816 1156 895 676 749 658 758 990 1072 1192 711 818 739 586 1259 567 1238 858 1215 1121 784 594 1026 1333 751 859 1006 864 933 1039 1293 796 1093 2476 1126 910 5026 1371 588 1020 864 868 731 842 1111 790 938 11365 1262.9200000000 146 11365 26 20 1262.1200000000 1263.8000000000 1.6800000000 73 10698 1.0000000000 1 1 1262.9200000000 92.2500000000 20 100 92.2500000000 False False 62 75 81 118 120 61 54 57 62 150 104 83 153 158 118 61 61 55 71 141 11366 1267.0600000000 146 11366 7 6 1266.3300000000 1267.3600000000 1.0300000000 75 255 7.0000000000 1 1 1267.0600000000 91.6666666666 6 80 91.6666666666 False False 77 66 66 187 56 98 11367 1280.0600000000 146 11367 28 24 1279.4200000000 1281.3200000000 1.9000000000 79 10699 1.0000000000 1 1 1280.0600000000 83.1666666666 24 80 83.1666666666 False False 63 191 72 58 100 146 80 63 110 53 61 67 62 70 65 65 85 62 74 80 74 154 58 83 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 11368 1290.8500000000 146 11368 88 88 1290.3700000000 1291.6700000000 1.3000000000 83 239 1.0000000000 5 9 1290.8400000000 451.6787661261 88 100 1409.7727272727 False False 1262 929 504 1544 828 1023 720 1712 1027 1370 2230 2297 1694 1072 685 459 983 1762 3620 1786 1258 590 1542 2020 5300 755 3331 851 325 430 655 690 3173 231 1237 2865 911 1247 841 5597 1289 2805 447 3044 3429 2073 693 1376 712 1692 3140 2725 3262 991 1033 205 1549 1305 2096 316 396 510 1202 566 786 2463 790 680 871 824 534 651 148 807 481 1644 595 1056 1123 308 879 2476 984 2253 431 3844 914 306 11369 1296.4200000000 146 11369 32 27 1295.5500000000 1297.7300000000 2.1800000000 85 323 1.3333333333 3 3 1296.4200000000 100.1387084868 27 100 132.7777777777 False False 180 110 97 200 53 190 116 63 166 178 148 115 239 85 147 151 88 166 167 77 78 147 154 191 86 73 120 11370 1302.1800000000 146 11370 54 38 1301.1000000000 1303.2400000000 2.1400000000 89 349 0.3684210526 13 19 1301.9800000000 346.9476460698 38 100 253.4473684210 False False 136 1780 120 127 96 59 120 96 70 56 73 116 1092 97 1030 128 233 170 166 132 104 117 154 142 86 68 91 150 77 73 62 792 60 68 1368 103 126 93 11371 1309.8200000000 146 11371 37 35 1309.3700000000 1310.3600000000 0.9900000000 90 10697 1.0000000000 1 1 1309.8200000000 84.3142857142 35 100 84.3142857142 False False 84 84 67 83 69 101 58 63 105 103 89 108 61 75 81 57 113 106 72 66 60 64 109 90 66 217 64 92 76 55 62 80 96 58 117 11372 1320.3700000000 146 11372 16 14 1319.8100000000 1320.8300000000 1.0200000000 95 10696 1.0000000000 1 1 1320.3700000000 65.1428571428 14 50 65.1428571428 False False 71 60 60 81 64 58 59 60 66 70 50 82 64 67 11373 1335.5200000000 146 11373 6 5 1335.3000000000 1336.0500000000 0.7500000000 103 433 3.0000000000 1 1 1335.5200000000 104.2000000000 5 100 104.2000000000 False False 151 83 92 73 122 11374 1351.0200000000 146 11374 50 46 1350.4200000000 1351.7100000000 1.2900000000 111 5337 3.0000000000 1 1 1351.0200000000 176.9782608695 46 100 176.9782608695 False False 65 153 64 139 238 478 213 282 109 155 106 70 101 62 123 346 182 60 415 116 166 64 78 116 165 148 274 554 88 239 239 111 143 170 168 303 57 74 69 110 60 782 95 115 209 67 11375 1358.0000000000 146 11375 67 55 1354.7400000000 1360.8600000000 6.1200000000 114 439 0.7857142857 4 14 1355.4300000000 2321.9972342526 55 100 610.0363636363 False False 82 66 8817 55 66 71 163 130 186 71 114 85 177 4820 203 71 3925 174 71 64 151 77 81 363 87 120 121 202 66 57 56 149 145 114 62 97 75 53 80 145 56 59 83 80 2191 133 8495 137 62 50 82 97 63 172 80 11376 1370.1400000000 146 11376 8 7 1369.6100000000 1370.9200000000 1.3100000000 118 10694 1.0000000000 1 1 1370.1400000000 68.1428571428 7 33 68.1428571428 False False 55 87 71 56 80 56 72 11377 1376.5100000000 146 11377 9 9 1376.0200000000 1376.6500000000 0.6300000000 119 10693 1.0000000000 1 1 1376.5100000000 75.3333333333 9 50 75.3333333333 False False 106 82 77 62 78 52 81 51 89 11378 1391.1500000000 146 11378 41 36 1390.6800000000 1392.3600000000 1.6800000000 125 10695 1.0000000000 1 1 1391.1500000000 90.1666666666 36 100 90.1666666666 False False 55 89 58 53 67 52 123 138 89 180 62 129 74 178 69 89 61 121 108 62 81 59 115 67 160 95 98 67 85 58 93 71 55 72 152 61 11379 1406.3200000000 146 11379 43 35 1405.6100000000 1406.9700000000 1.3600000000 130 456 2.0000000000 1 1 1406.3200000000 102.7142857142 35 100 102.7142857142 False False 119 58 72 310 57 97 269 62 134 77 108 80 93 124 68 78 272 83 121 111 62 66 92 69 113 66 106 71 143 75 71 66 80 57 65 11380 1411.8300000000 146 11380 43 40 1411.1000000000 1412.2500000000 1.1500000000 132 10691 1.0000000000 1 1 1411.8300000000 85.3500000000 40 100 85.3500000000 False False 64 119 65 62 75 102 92 144 81 69 67 133 81 203 72 66 98 67 105 65 78 72 72 69 63 70 112 56 126 77 77 60 84 89 59 79 89 126 75 51 11381 1418.8400000000 146 11381 82 79 1417.4700000000 1419.3800000000 1.9100000000 135 10690 1.0000000000 1 1 1418.8400000000 121.0632911392 79 100 121.0632911392 False False 72 83 95 112 78 156 74 111 232 196 320 146 163 78 78 151 168 187 98 93 69 70 122 103 130 190 161 87 139 133 75 64 74 58 61 105 106 134 58 120 87 145 65 166 105 144 124 193 144 125 98 115 116 58 174 91 79 86 97 194 180 98 159 104 76 80 157 72 93 234 177 164 119 78 112 99 100 205 101 11382 1422.0400000000 146 11382 91 86 1421.5100000000 1423.5800000000 2.0700000000 136 515 0.8333333333 12 18 1421.9600000000 181.3804290402 86 100 485.2209302325 False False 567 603 361 296 218 894 144 737 800 616 235 152 203 313 339 353 437 139 293 897 755 219 762 591 675 342 440 724 248 325 489 1026 248 846 818 534 745 710 1167 717 430 269 824 480 400 326 498 221 285 678 342 240 901 566 324 321 876 326 275 268 455 906 87 269 723 265 639 518 826 431 379 200 579 281 815 572 1016 69 649 300 485 289 256 267 307 318 11383 1428.5900000000 146 11383 36 30 1428.0700000000 1429.5000000000 1.4300000000 138 10692 1.0000000000 1 1 1428.5900000000 65.1333333333 30 83 65.1333333333 False False 73 66 68 62 60 67 59 72 64 84 67 69 58 83 52 65 70 65 56 78 61 52 57 67 51 60 58 67 81 62 11384 1445.8600000000 146 11384 6 5 1445.4800000000 1445.9200000000 0.4400000000 144 509 3.0000000000 1 1 1445.8600000000 162.8000000000 5 100 162.8000000000 False False 102 72 59 469 112 11385 1455.6200000000 146 11385 99 94 1454.9100000000 1456.1700000000 1.2600000000 149 6243 0.8181818181 4 11 1455.5800000000 118.0418341336 94 100 225.9680851063 False False 205 159 189 295 217 206 299 256 255 352 316 403 266 175 478 169 184 317 333 191 166 162 201 260 321 238 248 363 158 224 152 191 172 233 139 134 313 113 266 90 339 124 236 161 266 433 329 241 170 189 214 205 281 317 291 354 160 200 137 230 289 116 324 149 171 149 110 202 269 282 200 272 247 198 134 143 184 150 123 139 274 117 250 341 169 255 152 247 147 267 188 276 281 140 11386 1461.4600000000 146 11386 95 88 1460.7500000000 1464.1100000000 3.3600000000 150 10689 1.0000000000 1 1 1461.4600000000 1395.5568181818 88 100 1395.5568181818 False False 1405 2980 2214 1376 1226 4581 209 2026 4131 78 928 882 1473 2353 1549 121 1659 1134 984 1254 1662 1878 1074 1096 1756 64 2662 2299 100 1233 60 1072 1581 94 2891 1932 1342 1633 2549 2216 2026 1330 1425 1744 1117 653 1600 1484 1070 962 2432 2077 1723 2286 1510 102 1067 1556 2297 158 1453 686 2303 181 1225 1856 1682 2421 2463 1334 785 901 84 1426 74 1707 116 96 1246 99 1519 1813 1172 646 1271 1743 1909 222 11387 1466.2000000000 146 11387 45 44 1465.6900000000 1466.5600000000 0.8700000000 151 534 0.4166666666 5 12 1466.1600000000 460.9915353697 44 100 184.6818181818 False False 198 233 141 159 216 202 160 79 74 170 227 437 76 117 217 146 133 232 65 80 204 79 163 71 100 133 68 249 164 182 302 204 322 256 215 115 1025 218 55 243 75 140 55 126 11388 1470.2000000000 146 11388 5 5 1469.8300000000 1470.4900000000 0.6600000000 153 10012 1.0000000000 2 2 1470.2000000000 100.0000000000 5 100 193.8000000000 False False 218 153 131 117 350 11389 1477.3000000000 146 11389 87 86 1476.5800000000 1478.3400000000 1.7600000000 156 736 0.8803418803 80 117 1477.3100000000 402.1327266220 86 100 1011.4767441860 False False 2048 1314 1215 602 280 2351 1158 1917 420 817 294 185 2889 258 1178 1097 330 646 2792 1240 2128 849 806 428 276 851 1232 69 951 287 1307 668 612 1639 775 1893 1238 889 511 1235 312 1389 577 937 482 2175 1002 184 303 1491 751 637 1167 713 681 425 1235 490 864 841 1084 1198 73 262 2982 399 1786 1072 1614 1500 1775 451 1717 322 2242 116 440 2532 1402 555 1902 713 1133 355 283 748 11390 1487.7800000000 146 11390 72 60 1486.6600000000 1488.3300000000 1.6700000000 159 10688 1.0000000000 1 1 1487.7800000000 110.2666666666 60 83 110.2666666666 False False 74 134 138 67 104 168 87 136 61 161 89 123 135 157 197 177 54 61 176 90 93 57 83 64 69 67 112 130 67 71 120 119 62 188 88 166 63 159 96 82 126 113 156 96 79 195 116 151 129 89 111 130 135 63 76 71 146 129 90 70 11391 1492.0600000000 146 11391 16 14 1491.5900000000 1493.3900000000 1.8000000000 160 6540 1.0000000000 2 3 1491.6300000000 129.1418739116 14 100 86.0714285714 False False 99 57 71 90 147 74 120 71 58 119 76 91 55 77 11392 1502.4600000000 146 11392 10 9 1501.9100000000 1502.9600000000 1.0500000000 162 10624 1.0000000000 1 1 1502.4600000000 95.6666666666 9 83 95.6666666666 False False 53 94 103 87 88 92 138 99 107 11393 1505.1900000000 146 11393 5 5 1504.9000000000 1506.0200000000 1.1200000000 163 10623 1.0000000000 1 1 1505.1900000000 115.0000000000 5 100 115.0000000000 False False 109 96 122 97 151 11394 1509.3800000000 146 11394 17 16 1509.0100000000 1509.9300000000 0.9200000000 165 633 10.0000000000 1 1 1509.3800000000 134.6875000000 16 100 134.6875000000 False False 92 116 131 240 72 150 133 174 155 86 98 151 161 105 166 125 11395 1516.4800000000 146 11395 39 34 1515.2900000000 1517.9200000000 2.6300000000 167 6543 0.1818181818 4 11 1516.2700000000 507.3425578738 34 100 161.9411764705 False False 56 106 338 137 227 138 63 94 250 443 219 130 288 106 72 171 188 124 109 413 258 264 58 66 163 76 160 63 90 50 158 101 257 70 11396 1522.3600000000 146 11396 166 91 1521.3800000000 1525.0100000000 3.6300000000 170 10626 1.0000000000 1 1 1522.3600000000 984.5164835164 91 100 984.5164835164 False False 460 388 498 110 495 555 338 279 487 17489 986 177 194 845 86 490 202 252 762 204 271 871 386 750 292 106 9691 1173 371 279 351 6827 391 349 299 217 387 299 915 267 323 399 148 156 508 901 105 443 620 290 64 119 238 491 423 246 296 148 157 281 181 84 375 89 488 59 204 156 954 954 213 451 127 553 218 75 382 7080 255 229 17135 275 155 301 401 240 230 113 193 724 552 11397 1528.6100000000 146 11397 85 84 1528.3000000000 1529.2600000000 0.9600000000 171 854 0.9411764705 16 34 1528.5800000000 553.3292287661 84 100 1132.3571428571 False False 1158 1162 479 1219 420 1261 383 1517 1169 1507 1224 824 1235 561 740 1385 849 1463 2034 2261 532 998 1315 1823 2274 1236 215 374 50 673 1900 421 1645 1509 861 1085 1257 3448 1799 879 677 1672 3048 1573 810 854 475 1200 2991 1309 1430 1497 781 657 1208 2579 1305 597 285 549 1689 302 758 2169 671 840 1049 975 483 1035 397 675 1306 193 1759 192 1739 1010 856 1212 556 1359 666 585 11398 1541.9800000000 146 11398 5 5 1541.7500000000 1542.3900000000 0.6400000000 177 6750 1.0000000000 3 5 1541.9800000000 210.8956030597 5 100 244.0000000000 False False 377 201 182 140 320 11399 1545.1400000000 146 11399 8 8 1544.7200000000 1545.4000000000 0.6800000000 179 10625 1.0000000000 1 1 1545.1400000000 68.1250000000 8 60 68.1250000000 False False 62 67 55 79 51 71 96 64 11400 1549.7200000000 146 11400 7 6 1549.3500000000 1550.0200000000 0.6700000000 181 6758 1.0000000000 1 2 1549.7600000000 116.8463517272 6 100 229.0000000000 False False 342 259 240 54 126 353 11401 1554.2700000000 146 11401 19 18 1552.3500000000 1555.7800000000 3.4300000000 184 10627 1.0000000000 1 1 1554.2700000000 98.6111111111 18 100 98.6111111111 False False 191 82 119 64 127 92 145 60 77 63 54 93 52 51 232 112 61 100 11402 1561.6100000000 146 11402 102 88 1557.1700000000 1565.3600000000 8.1900000000 187 9106 1.0000000000 2 2 1561.5400000000 100.0000000000 88 100 352.9659090909 False False 194 158 130 180 95 414 306 237 293 3433 325 174 211 236 117 238 227 149 514 297 295 95 166 284 368 1763 397 128 79 93 1661 98 307 147 239 253 112 115 148 517 295 147 80 256 512 272 239 82 113 167 452 958 732 145 82 163 181 291 182 143 84 83 270 220 187 446 151 172 136 144 109 163 84 107 1183 221 176 3969 336 190 198 412 121 216 85 461 166 286 11403 1571.5600000000 146 11403 88 84 1570.2900000000 1573.2500000000 2.9600000000 191 1055 15.5000000000 2 2 1571.2000000000 100.0000000000 84 100 340.7857142857 False False 186 250 468 264 500 612 110 524 976 501 341 278 514 146 466 122 280 1139 410 220 173 579 546 400 231 520 158 94 317 295 121 396 78 163 442 186 200 163 553 207 397 101 297 547 365 99 371 573 191 534 934 760 202 224 235 218 311 70 269 91 180 150 538 546 343 562 182 160 158 254 227 429 112 466 287 70 201 724 250 239 88 832 659 51 11404 1583.4000000000 146 11404 8 8 1583.2100000000 1583.9100000000 0.7000000000 197 10629 1.0000000000 1 1 1583.4000000000 64.1250000000 8 33 64.1250000000 False False 50 69 53 73 70 56 83 59 11405 1594.3900000000 146 11405 5 5 1594.0000000000 1594.5600000000 0.5600000000 204 10628 1.0000000000 1 1 1594.3900000000 70.0000000000 5 33 70.0000000000 False False 70 78 63 62 77 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 11406 1601.6400000000 146 11406 86 72 1600.8100000000 1603.5400000000 2.7300000000 206 932 0.6923076923 12 13 1601.7900000000 774.8526590528 72 100 478.6666666666 False False 245 126 77 55 162 125 326 53 1503 1307 472 97 1772 201 163 219 248 630 1476 104 2019 73 69 115 582 159 684 103 365 148 2549 180 408 116 864 2472 1368 231 130 78 1984 1134 2204 169 253 108 105 198 114 76 149 191 655 103 132 128 77 179 88 51 218 86 386 130 140 694 112 1083 73 1167 114 89 11407 1608.1600000000 146 11407 5 5 1607.8200000000 1608.2800000000 0.4600000000 208 921 2.1666666666 4 6 1608.2700000000 205.6746789348 5 100 569.4000000000 False False 768 1032 416 269 362 11408 1613.8800000000 146 11408 64 50 1612.2500000000 1615.9400000000 3.6900000000 210 10618 1.0000000000 1 1 1613.8800000000 234.4400000000 50 100 234.4400000000 False False 247 88 155 192 351 248 82 73 412 304 82 294 163 338 350 576 189 171 97 253 133 145 340 300 364 540 455 84 80 551 382 438 76 159 58 94 63 370 92 60 86 70 297 327 112 328 186 424 384 59 11409 1629.1600000000 146 11409 47 46 1628.4400000000 1629.9500000000 1.5100000000 220 1258 41.0000000000 1 2 1629.3200000000 650.2758818154 46 100 907.5217391304 False False 1131 315 270 135 1726 1859 931 210 2427 2066 696 220 88 2245 120 83 244 966 86 479 2568 1444 636 117 2497 1897 1818 261 261 212 2695 174 627 127 145 2074 125 70 77 140 1758 1107 1029 475 2761 354 11410 1633.9000000000 146 11410 5 5 1633.4800000000 1634.1100000000 0.6300000000 222 10617 0.5000000000 2 4 1633.8500000000 207.2675953079 5 100 278.0000000000 False False 570 204 234 157 225 11411 1639.2000000000 146 11411 5 5 1638.9900000000 1639.3500000000 0.3600000000 224 7968 1.0000000000 2 2 1639.2200000000 100.0000000000 5 100 228.6000000000 False False 362 253 181 110 237 11412 1645.3500000000 146 11412 55 49 1644.8500000000 1645.9100000000 1.0600000000 228 1347 6.0000000000 1 1 1645.3500000000 155.8163265306 49 100 155.8163265306 False False 76 101 350 306 140 112 409 122 53 65 185 200 65 64 94 242 106 83 75 73 109 210 79 138 147 329 86 131 513 144 150 100 117 53 532 66 613 54 103 56 72 179 71 153 84 84 63 194 84 11413 1666.8600000000 146 11413 83 72 1663.5900000000 1669.4200000000 5.8300000000 236 1137 0.5625000000 38 48 1666.8900000000 3121.3940353506 72 100 1302.3055555555 False False 391 263 52 102 99 87 155 453 568 5007 6020 495 326 2818 129 93 506 687 861 4972 285 6214 164 56 192 144 1372 351 3075 161 673 339 3665 67 2933 233 2568 7743 7626 386 299 156 81 7205 2149 6465 366 690 77 67 151 217 139 481 514 159 279 180 98 120 391 607 490 274 248 298 1844 201 4205 246 2502 236 11414 1681.1400000000 146 11414 45 37 1680.2900000000 1682.2000000000 1.9100000000 241 10619 1.0000000000 1 1 1681.1400000000 112.0540540540 37 100 112.0540540540 False False 73 73 55 287 71 140 72 154 86 71 100 125 148 90 117 80 93 59 196 109 97 126 131 84 89 114 108 157 96 117 54 74 69 231 125 83 192 11415 1706.6000000000 146 11415 5 5 1706.3900000000 1707.1000000000 0.7100000000 250 10620 1.0000000000 1 1 1706.6000000000 79.6000000000 5 60 79.6000000000 False False 57 61 63 86 131 11416 1709.8600000000 146 11416 74 69 1709.2200000000 1710.3600000000 1.1400000000 251 10622 1.0000000000 1 1 1709.8600000000 113.3333333333 69 100 113.3333333333 False False 69 94 113 112 135 157 135 150 128 208 123 90 67 112 134 169 159 126 65 130 127 127 145 93 121 66 107 87 136 52 79 66 168 75 91 177 138 130 62 122 178 157 95 88 118 118 128 78 78 69 125 74 189 105 67 79 105 72 93 153 99 154 98 105 121 115 73 150 91 11417 1722.7900000000 146 11417 34 29 1722.2100000000 1723.5600000000 1.3500000000 256 1401 29.0000000000 1 1 1722.7900000000 1596.1724137931 29 100 1596.1724137931 False False 83 15588 86 50 59 61 118 123 6923 64 5565 66 65 61 122 71 172 90 130 156 54 54 70 4435 11688 55 95 112 73 11418 1733.1400000000 146 11418 45 42 1732.6400000000 1733.6100000000 0.9700000000 259 1807 21.0000000000 1 1 1733.1400000000 876.5714285714 42 100 876.5714285714 False False 170 88 61 7575 125 119 77 58 237 235 68 65 137 4889 235 5730 144 128 160 68 61 179 71 175 155 153 213 121 166 189 172 90 96 298 58 4386 190 9055 150 146 161 162 11419 1744.6600000000 146 11419 14 12 1744.2600000000 1745.1000000000 0.8400000000 263 10621 1.0000000000 1 1 1744.6600000000 94.6666666666 12 83 94.6666666666 False False 119 57 83 129 77 75 147 105 119 65 103 57 11420 1747.8200000000 146 11420 32 29 1747.3500000000 1748.4900000000 1.1400000000 265 1731 2.0000000000 1 1 1747.8200000000 193.9655172413 29 100 193.9655172413 False False 65 76 78 1024 204 84 137 69 81 74 551 63 444 84 60 75 77 180 70 122 175 100 112 266 82 990 160 59 63 11421 1750.0000000000 146 11421 5 5 1749.8900000000 1750.1800000000 0.2900000000 265 1732 8.0000000000 1 1 1750.0000000000 899.6000000000 5 100 899.6000000000 False False 1443 972 543 485 1055 11422 1767.4200000000 146 11422 12 10 1767.1300000000 1768.1600000000 1.0300000000 272 1707 0.2222222222 18 18 1767.4400000000 100.0000000000 10 83 83.7000000000 False False 63 56 104 71 66 60 156 127 76 58 11423 1776.5000000000 146 11423 24 15 1774.8500000000 1777.4300000000 2.5800000000 276 1617 2.0000000000 1 1 1776.5000000000 137.0000000000 15 100 137.0000000000 False False 53 324 64 88 71 172 274 67 98 73 85 66 206 318 96 11424 1790.8400000000 146 11424 56 49 1790.2000000000 1792.3100000000 2.1100000000 280 2188 14.0000000000 1 1 1790.8400000000 512.4693877551 49 100 512.4693877551 False False 102 190 114 304 291 4462 72 82 72 130 80 106 66 145 68 3398 125 55 145 3211 102 160 56 96 138 141 99 181 163 61 71 91 61 99 55 250 117 202 191 356 97 68 81 3032 5460 83 96 183 103 11425 1804.6400000000 146 11425 88 88 1803.5500000000 1806.0800000000 2.5300000000 284 2065 56.0000000000 1 1 1804.6400000000 1206.1250000000 88 100 1206.1250000000 False False 2162 2284 933 2295 478 1796 236 830 1530 492 503 1748 290 1295 350 1439 2680 2101 393 2660 2446 1135 984 463 906 459 506 1981 336 993 281 1846 1159 1160 2529 1171 1706 731 1899 953 2304 553 741 1025 771 439 1093 877 426 1928 970 345 440 2488 747 1185 2270 2422 1970 1135 533 938 2130 220 455 2753 345 1816 2207 1651 1367 1025 712 1951 268 2438 408 540 2421 146 2273 328 1829 426 743 285 366 1297 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11426 1813.6200000000 146 11426 88 88 1812.2000000000 1814.8700000000 2.6700000000 287 1851 0.5865384615 22 104 1813.6900000000 2048.9785283731 88 100 13253.6931818182 False False 10336 7300 6954 22920 25178 12445 23789 13842 14113 195 15708 21876 17295 11598 25156 1185 17213 22398 13638 17727 20981 8835 16621 13781 15197 219 13380 15851 21923 5190 117 9243 17314 714 22320 22255 6290 17742 7160 12991 8846 18619 4923 17010 13005 13957 10207 17389 22867 26298 12841 13156 12787 9539 21059 773 25478 20655 20902 1021 3203 4239 9126 25836 22516 17183 23765 8493 7420 11096 7205 8054 420 8926 64 10919 25058 238 11491 22288 17963 15220 10802 17381 5796 12901 17646 754 11427 1817.5700000000 146 11427 11 11 1817.2200000000 1817.8200000000 0.6000000000 287 1856 0.3823529411 27 68 1817.5300000000 2040.5152828381 11 67 10081.1818181818 False False 5645 12602 5311 11521 11390 13626 6791 11399 10964 12010 9634 11428 1831.9700000000 146 11428 46 38 1831.0800000000 1832.6700000000 1.5900000000 293 10631 1.0000000000 1 1 1831.9700000000 88.2631578947 38 100 88.2631578947 False False 85 77 79 60 64 70 76 76 120 106 74 105 76 155 84 69 114 105 63 53 102 121 97 63 159 105 189 57 65 71 85 51 87 62 78 57 128 66 11429 1835.7400000000 146 11429 5 5 1835.6800000000 1835.8000000000 0.1200000000 294 1828 0.5384615384 2 13 1835.6800000000 1900.2154898505 5 100 2692.8000000000 False False 4102 2829 2052 865 3616 11430 1840.1400000000 146 11430 85 84 1839.4600000000 1841.1900000000 1.7300000000 296 2602 19.0000000000 1 1 1840.1400000000 355.2023809523 84 100 355.2023809523 False False 121 200 243 292 152 227 363 369 242 4481 130 378 324 185 108 145 264 274 340 263 281 110 235 241 351 1333 387 285 217 114 1299 142 356 174 352 620 153 103 200 894 129 433 88 232 232 131 57 300 164 170 470 369 240 227 140 164 249 331 664 144 57 83 134 258 283 367 99 207 84 159 58 114 452 195 193 2917 239 107 383 473 160 616 191 126 11431 1848.4600000000 146 11431 9 8 1847.9900000000 1848.7900000000 0.8000000000 301 2500 0.7187500000 12 32 1848.2400000000 2221.7029434573 8 100 1742.1250000000 False False 4779 57 1572 1680 136 1158 4442 113 11432 1850.9600000000 146 11432 75 65 1849.7700000000 1851.8600000000 2.0900000000 301 2501 2.2800000000 6 25 1851.1100000000 2100.4117571296 65 100 565.1384615384 False False 625 123 79 84 90 253 217 119 101 677 110 118 91 2010 1119 73 297 158 954 660 151 3260 58 2792 480 205 90 3233 98 2213 2647 232 101 87 253 74 568 2214 1329 126 119 99 102 99 119 61 115 1671 163 136 74 124 117 88 158 103 748 180 1518 546 135 86 1798 146 60 11433 1856.5800000000 146 11433 77 75 1855.9800000000 1857.0800000000 1.1000000000 303 2481 0.6666666666 3 3 1856.5800000000 100.0000000000 75 100 211.4800000000 False False 95 170 88 272 112 101 78 237 147 399 388 270 140 144 135 364 439 268 247 140 308 379 271 520 175 171 222 144 229 99 139 102 404 123 209 93 201 578 421 123 260 101 291 513 411 309 141 165 268 223 340 63 68 98 68 146 293 71 121 112 140 107 72 131 220 60 208 62 199 348 151 259 70 494 133 11434 1860.5700000000 146 11434 39 37 1859.9200000000 1861.1400000000 1.2200000000 304 2394 8.1428571428 4 7 1860.5700000000 436.5738522753 37 100 523.0810810810 False False 320 105 83 266 348 59 59 1193 560 150 554 209 370 74 162 1902 1538 241 74 1855 1187 1604 113 77 74 282 1190 862 54 896 58 189 360 237 805 237 1007 11435 1866.7000000000 146 11435 30 26 1865.7600000000 1867.8900000000 2.1300000000 305 2327 88.0000000000 1 1 1866.7000000000 5578.6153846153 26 100 5578.6153846153 False False 65 264 68 73 33826 74 60 28771 107 16968 64 66 86 73 91 67 88 220 59 57 23406 164 39964 150 85 128 11436 1872.1000000000 146 11436 6 5 1871.8300000000 1872.3200000000 0.4900000000 307 10632 1.0000000000 1 1 1872.1000000000 134.6000000000 5 100 134.6000000000 False False 161 75 76 202 159 11437 1876.7000000000 146 11437 65 57 1874.6400000000 1877.6000000000 2.9600000000 308 3193 2.0000000000 1 1 1876.7000000000 446.8947368421 57 100 446.8947368421 False False 234 54 64 68 147 111 228 75 952 348 421 60 851 570 318 317 459 591 449 63 80 381 59 1921 73 1821 234 119 1905 1435 1244 651 377 189 508 1036 399 122 98 99 88 60 1129 95 52 131 692 434 93 1046 91 812 305 293 840 84 97 11438 1881.7200000000 146 11438 78 78 1881.3400000000 1883.1200000000 1.7800000000 311 3064 0.4814814814 12 81 1881.8200000000 7332.7491487428 78 100 1411.4871794871 False False 4347 202 190 155 133 388 84 1168 586 115 1025 336 3972 435 249 225 261 8773 6709 229 326 1455 1073 2727 124 1352 155 190 318 711 510 543 3476 988 273 1705 236 482 179 526 1551 1080 369 852 195 113 1451 8127 8522 333 664 266 297 265 236 249 294 91 737 8108 269 315 260 691 260 316 614 100 5257 122 696 355 6215 3605 862 199 8760 469 11439 1888.2900000000 146 11439 5 5 1888.1100000000 1888.4700000000 0.3600000000 311 7275 0.8000000000 4 5 1888.2900000000 110.7618120829 5 100 263.0000000000 False False 347 254 185 153 376 11440 1893.5100000000 146 11440 24 22 1893.1900000000 1894.4100000000 1.2200000000 313 3294 0.3181818181 17 44 1893.5600000000 271.8519079869 22 83 124.0454545454 False False 238 78 98 87 113 78 99 64 140 127 95 65 482 91 379 56 60 102 90 65 57 65 11441 1897.2900000000 146 11441 16 14 1896.6100000000 1897.6100000000 1.0000000000 314 3343 4.0000000000 2 3 1897.2900000000 156.5358066460 14 83 115.4285714285 False False 75 106 59 194 191 173 149 75 129 114 91 87 88 85 11442 1909.1500000000 146 11442 23 21 1908.4300000000 1909.7000000000 1.2700000000 315 3389 3.0000000000 4 5 1909.2600000000 505.5971394775 21 100 347.7142857142 False False 1548 72 94 59 2092 87 801 87 60 74 125 102 103 92 105 96 393 1056 81 77 98 11443 1914.5600000000 146 11443 41 38 1913.9100000000 1915.4300000000 1.5200000000 316 2692 0.2307692307 8 13 1914.5000000000 182.4462241364 38 100 96.3947368421 False False 62 83 162 77 71 135 105 88 117 157 125 76 111 60 111 173 77 102 92 60 146 77 60 121 102 79 72 76 114 63 58 79 83 142 94 90 101 62 11444 1918.1800000000 146 11444 6 5 1918.0400000000 1918.5700000000 0.5300000000 316 2678 0.5294117647 11 17 1918.0500000000 104.0042208567 5 100 430.4000000000 False False 716 587 290 100 459 11445 1920.9200000000 146 11445 15 13 1920.2800000000 1921.9200000000 1.6400000000 316 2677 0.3111111111 44 45 1920.8000000000 147.3443836778 13 67 93.6153846153 False False 94 61 57 72 55 74 216 72 261 60 73 56 66 11446 1932.5500000000 146 11446 6 6 1931.8800000000 1933.2300000000 1.3500000000 323 10630 1.0000000000 1 1 1932.5500000000 62.8333333333 6 33 62.8333333333 False False 77 55 55 63 58 69 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11447 1940.1900000000 146 11447 86 86 1939.3000000000 1940.8700000000 1.5700000000 326 2818 0.8405797101 27 69 1940.1600000000 629.3009935827 86 100 3915.0930232558 False False 1189 1049 1036 7071 2929 2525 3854 5846 1731 68 8006 7244 3221 2064 3705 561 1544 8327 8702 2323 2335 1719 6898 5346 9352 73 10643 1525 1635 1170 1268 11545 297 2301 9492 870 5979 1011 16555 1134 8061 978 10193 12991 7934 2153 7132 3770 5259 11275 6686 7297 1392 4927 312 4877 1984 8906 536 479 799 1080 2065 4667 2063 4126 1180 1056 3052 1078 1370 145 2629 1509 3493 61 2669 1442 2064 5305 1508 7005 1190 8456 5121 280 11448 1945.3200000000 146 11448 60 54 1944.0500000000 1946.6900000000 2.6400000000 327 3010 7.0000000000 1 1 1945.3200000000 192.3703703703 54 100 192.3703703703 False False 95 182 105 105 238 262 1045 88 125 103 133 93 101 80 72 97 82 58 864 137 188 687 72 116 60 105 71 62 69 150 124 99 98 100 87 78 65 264 126 121 88 312 111 65 68 95 65 807 1552 91 64 79 61 123 11449 1950.2400000000 146 11449 15 15 1949.8300000000 1950.6600000000 0.8300000000 328 2991 0.2000000000 4 15 1950.2400000000 138.6001000526 15 50 94.8000000000 False False 97 172 85 53 129 131 53 76 68 58 176 63 75 78 108 11450 1959.7100000000 146 11450 17 13 1958.7600000000 1960.7600000000 2.0000000000 332 5917 0.4000000000 2 5 1959.7100000000 101.5233295960 13 67 87.0000000000 False False 71 57 121 85 116 56 57 135 85 112 56 83 97 11451 1984.1600000000 146 11451 5 5 1984.0400000000 1984.2500000000 0.2100000000 338 3740 0.9551282051 124 156 1984.1200000000 288.3103412802 5 100 414.2000000000 False False 572 408 222 272 597 11452 1987.3500000000 146 11452 49 45 1986.3800000000 1988.2000000000 1.8200000000 338 3755 4.5000000000 1 2 1987.4200000000 156.2898712299 45 100 228.0888888888 False False 196 115 217 288 240 185 211 164 58 187 510 77 267 250 281 350 109 263 204 263 334 199 213 428 249 58 236 185 188 341 370 490 165 162 213 166 159 199 99 115 69 267 282 398 244 11453 1997.3500000000 146 11453 82 74 1996.5300000000 1998.2400000000 1.7100000000 341 3848 5.7500000000 3 4 1997.3400000000 116.7972866457 74 100 169.1486486486 False False 95 151 319 204 131 77 219 249 122 191 553 197 59 133 155 383 163 102 280 100 216 238 191 60 218 216 66 58 165 176 140 156 100 99 344 58 151 105 260 127 90 210 171 275 287 140 154 94 128 250 277 412 71 53 185 203 163 181 87 98 127 87 150 110 125 86 108 266 180 135 62 71 258 196 11454 2045.9100000000 146 11454 99 93 2045.1300000000 2047.1600000000 2.0300000000 359 3425 5.0000000000 1 2 2045.9300000000 115.3833485431 93 100 231.8387096774 False False 304 238 94 151 168 450 258 312 290 555 195 370 113 338 235 299 326 181 336 383 129 200 339 192 262 158 328 167 221 167 343 138 99 230 121 266 202 190 233 117 423 397 130 204 245 386 119 145 254 239 114 102 128 304 148 405 259 121 241 238 137 228 238 155 264 237 70 117 272 320 312 166 239 148 142 281 235 91 237 299 128 244 491 376 202 275 209 165 214 99 360 160 150 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11455 2079.0900000000 146 11455 88 88 2078.0900000000 2080.3600000000 2.2700000000 374 3443 0.7272727272 75 99 2079.0900000000 236.6219762547 88 100 1205.9431818181 False False 652 520 2051 789 3059 4217 780 1270 4245 2420 815 1096 635 564 3648 260 716 1155 1317 937 908 408 1173 908 1186 2329 1386 537 312 1563 2323 792 1367 98 723 1385 414 965 426 1993 556 964 241 1185 1641 773 464 945 4279 592 1415 1118 1309 639 700 173 581 739 950 214 2058 509 509 349 4306 904 3894 3162 380 763 634 309 83 780 864 605 1093 2854 1243 304 541 1044 392 680 201 1495 4187 160 11456 2091.5800000000 146 11456 9 8 2090.7500000000 2092.1100000000 1.3600000000 378 3596 1.0000000000 4 6 2091.5900000000 100.0000000000 8 80 114.1250000000 False False 189 130 104 57 66 239 64 64 11457 2098.5800000000 146 11457 9 9 2098.2400000000 2099.5100000000 1.2700000000 380 3645 0.6307692307 19 65 2098.4600000000 487.8671843977 9 100 346.3333333333 False False 82 598 494 405 56 57 82 461 882 11458 2112.7800000000 146 11458 56 45 2111.4900000000 2114.3500000000 2.8600000000 384 10641 1.0000000000 1 1 2112.7800000000 88.0444444444 45 80 88.0444444444 False False 63 68 124 105 96 148 99 106 80 77 78 107 99 81 79 93 72 74 107 66 61 62 119 120 122 71 70 89 103 61 81 51 79 66 73 77 87 70 82 127 134 75 85 112 63 11459 2136.3700000000 146 11459 39 37 2134.5200000000 2136.9100000000 2.3900000000 394 4442 5.0000000000 1 1 2136.3700000000 90.6216216216 37 100 90.6216216216 False False 83 112 81 84 69 89 102 115 82 73 141 81 136 77 111 77 195 85 111 107 70 84 93 64 91 80 89 78 113 84 65 65 84 67 65 55 95 11460 2142.3800000000 146 11460 85 72 2141.4900000000 2145.9500000000 4.4600000000 395 4329 42.0000000000 1 3 2142.3800000000 659.5540678085 72 100 1840.0000000000 False False 380 2671 384 4483 310 720 2080 1301 724 5393 618 362 704 3474 4783 1330 517 3576 193 1130 1355 5645 1270 2457 423 677 5427 4428 4332 280 676 2670 6597 3410 4586 138 4994 1471 828 248 1989 521 3441 1236 1073 1430 3510 1456 3548 3630 4401 390 335 3320 788 581 620 907 2822 430 108 245 911 454 188 2895 871 219 672 112 1321 1011 11461 2159.0400000000 146 11461 58 48 2158.1200000000 2160.0400000000 1.9200000000 400 4291 2.0000000000 1 1 2159.0400000000 171.3125000000 48 100 171.3125000000 False False 203 57 121 80 170 161 287 83 127 610 324 101 74 79 108 65 137 75 113 95 90 166 67 66 163 78 112 81 169 114 94 145 440 665 71 66 103 141 322 118 291 198 52 79 436 167 84 575 11462 2192.9800000000 146 11462 28 23 2192.2100000000 2194.2300000000 2.0200000000 409 6321 6.0000000000 1 1 2192.9800000000 346.1739130434 23 100 346.1739130434 False False 903 68 65 58 79 1350 110 2485 81 86 169 112 110 126 110 88 86 110 588 922 89 105 62 11463 2200.2200000000 146 11463 8 7 2199.4400000000 2200.7200000000 1.2800000000 411 10640 1.0000000000 1 1 2200.2200000000 73.5714285714 7 50 73.5714285714 False False 73 79 73 76 65 86 63 11464 2244.4400000000 146 11464 104 94 2241.4400000000 2247.2600000000 5.8200000000 427 10645 1.0000000000 1 1 2244.4400000000 633.3829787234 94 100 633.3829787234 False False 401 496 371 1080 321 674 388 596 717 5454 425 725 430 494 557 409 745 1034 561 675 891 361 600 433 682 414 1553 482 656 127 581 153 310 685 135 829 634 371 418 354 673 655 625 341 702 603 396 220 315 596 351 60 914 419 481 589 582 355 426 94 1007 877 1328 373 338 455 494 59 196 571 611 487 150 600 428 427 443 418 117 400 441 477 273 7721 670 308 711 434 275 417 122 503 509 279 11465 2268.5100000000 146 11465 7 5 2267.5800000000 2269.8400000000 2.2600000000 433 10644 1.0000000000 1 1 2268.5100000000 2178.4000000000 5 100 2178.4000000000 False False 4795 1445 788 80 3784 11466 2286.1600000000 146 11466 61 60 2284.4700000000 2288.6700000000 4.2000000000 438 4067 0.9178082191 96 146 2286.2100000000 404.1491350511 60 100 1915.2333333333 False False 1865 1211 1727 1735 2695 2273 3043 1457 1302 2184 3825 2662 1509 788 2115 1676 3556 3690 1015 397 3176 1831 2414 1112 1370 1245 3912 1675 2638 524 2771 3612 2834 855 1130 1512 3428 3436 3363 1707 570 1486 1433 2030 323 1539 2672 1321 895 461 860 796 2425 944 1189 3334 1199 2323 374 3470 11467 2291.2600000000 146 11467 61 61 2290.0100000000 2293.2100000000 3.2000000000 438 4076 4.4285714285 1 14 2291.4000000000 1019.4658709635 61 100 691.5573770491 False False 344 141 175 181 12675 390 280 717 147 161 221 1470 552 153 61 271 174 522 3345 651 84 530 58 440 179 336 232 152 136 919 188 337 70 393 795 437 103 142 159 717 1247 1652 198 85 181 165 223 154 555 144 118 60 89 452 4532 104 135 901 214 324 1614 11468 2301.6700000000 146 11468 47 43 2300.5700000000 2302.4900000000 1.9200000000 440 4660 11.6666666666 1 3 2301.6700000000 334.7063792241 43 100 304.0465116279 False False 388 74 82 120 130 637 53 99 1321 630 74 67 189 211 194 72 133 261 61 73 285 86 141 136 265 167 63 82 212 1013 1438 84 77 74 95 595 68 54 580 890 243 139 1418 11469 2359.4400000000 146 11469 32 30 2358.2300000000 2360.2000000000 1.9700000000 463 4762 0.1764705882 24 34 2359.5400000000 139.4191897004 30 100 76.0000000000 False False 64 62 56 80 53 72 86 60 88 107 85 61 112 62 84 65 94 59 84 72 86 123 61 70 54 67 73 68 81 91 11470 2458.1900000000 146 11470 7 6 2457.3400000000 2458.3700000000 1.0300000000 492 10643 1.0000000000 1 1 2458.1900000000 160.0000000000 6 80 160.0000000000 False False 268 60 170 81 323 58 11471 2515.0200000000 146 11471 8 7 2514.4800000000 2515.6000000000 1.1200000000 510 10642 1.0000000000 1 1 2515.0200000000 84.4285714285 7 50 84.4285714285 False False 108 88 78 70 108 81 58 11472 2586.5400000000 146 11472 5 5 2585.9100000000 2587.1800000000 1.2700000000 527 10635 1.0000000000 1 1 2586.5400000000 67.2000000000 5 20 67.2000000000 False False 72 51 81 63 69 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11473 2621.2100000000 146 11473 88 88 2619.2400000000 2622.8200000000 3.5800000000 531 5012 0.6558441558 103 154 2621.2200000000 726.0497228507 88 100 1959.0909090909 False False 1753 1622 949 2572 1817 2739 2948 2805 2213 341 2935 2248 2418 1904 2653 1115 1198 3206 3058 2507 1955 993 2932 2740 3257 238 2815 1085 1929 1363 168 847 3058 500 1897 3457 1082 2590 1066 2504 1854 3242 630 3143 2722 3245 1171 2375 2236 2364 3154 3179 3426 1672 2165 688 2913 1664 2884 773 785 942 1337 2632 3184 2556 2604 2013 1132 1466 1118 881 296 1377 241 2079 3334 453 2196 1919 1572 2843 1072 2489 540 3011 2696 655 11474 2624.4100000000 146 11474 7 7 2624.1300000000 2624.7300000000 0.6000000000 532 8438 2.0000000000 1 1 2624.4100000000 2451.8571428571 7 67 2451.8571428571 False False 2175 1702 3119 1968 2446 3133 2620 11475 2700.8800000000 146 11475 10 9 2700.3700000000 2701.7200000000 1.3500000000 556 10634 1.0000000000 1 1 2700.8800000000 74.3333333333 9 67 74.3333333333 False False 78 59 91 74 73 69 64 83 78 11476 2705.9800000000 146 11476 5 5 2705.6800000000 2706.4200000000 0.7400000000 557 10633 1.0000000000 1 1 2705.9800000000 60.0000000000 5 33 60.0000000000 False False 52 63 55 70 60 11477 2716.7000000000 146 11477 6 5 2716.0200000000 2717.2500000000 1.2300000000 561 4914 87.0000000000 1 1 2716.7000000000 173.6000000000 5 100 173.6000000000 False False 152 133 141 76 366 11478 2722.1200000000 146 11478 5 5 2721.7500000000 2722.4700000000 0.7200000000 562 4828 0.5172413793 66 87 2722.0400000000 179.8199498486 5 100 202.4000000000 False False 220 163 103 157 369 11479 2733.5400000000 146 11479 10 10 2732.8000000000 2734.0800000000 1.2800000000 565 4813 2.0000000000 4 6 2733.5600000000 131.7082470661 10 100 112.6000000000 False False 88 70 63 178 54 153 196 68 103 153 11480 2787.8700000000 146 11480 11 9 2786.7700000000 2789.5300000000 2.7600000000 576 10638 1.0000000000 1 1 2787.8700000000 73.2222222222 9 40 73.2222222222 False False 111 78 59 73 66 79 71 60 62 11481 2801.6600000000 146 11481 6 6 2800.8000000000 2802.2300000000 1.4300000000 578 10639 1.0000000000 1 1 2801.6600000000 64.5000000000 6 50 64.5000000000 False False 67 54 69 62 59 76 11482 2809.2200000000 146 11482 21 19 2806.7600000000 2810.9400000000 4.1800000000 579 5283 2.0000000000 1 1 2809.2200000000 86.1052631578 19 83 86.1052631578 False False 71 84 67 73 71 70 57 66 72 173 59 99 74 66 84 188 87 64 111 11483 2819.3900000000 146 11483 7 7 2818.6600000000 2820.3500000000 1.6900000000 581 6616 0.7500000000 3 4 2819.6200000000 102.8663986061 7 33 79.7142857142 False False 83 62 110 84 99 58 62 11484 2832.9100000000 146 11484 5 5 2832.2000000000 2833.5200000000 1.3200000000 585 5167 95.0000000000 1 1 2832.9100000000 407.0000000000 5 100 407.0000000000 False False 437 239 290 231 838 11485 2953.9800000000 146 11485 7 7 2952.6900000000 2954.5100000000 1.8200000000 610 10637 1.0000000000 1 1 2953.9800000000 174.1428571428 7 80 174.1428571428 False False 495 65 56 362 93 91 57 11486 3345.1100000000 146 11486 7 7 3344.3100000000 3345.7400000000 1.4300000000 697 5132 0.2878787878 66 66 3346.2800000000 100.0000000000 7 60 88.7142857142 False False 120 66 57 61 58 71 188 11487 988.5900000000 150 11487 23 21 988.0800000000 989.0800000000 1.0000000000 1 10636 1.0000000000 1 1 988.5900000000 84.3809523809 21 100 84.3809523809 False False 69 78 63 76 89 84 61 109 100 92 77 71 82 76 69 85 117 64 95 74 141 11488 1017.2800000000 150 11488 11 11 1016.7700000000 1017.8200000000 1.0500000000 10 10653 1.0000000000 1 1 1017.2800000000 87.4545454545 11 100 87.4545454545 False False 58 69 118 64 69 59 94 92 67 105 167 11489 1024.8000000000 150 11489 92 84 1024.1100000000 1025.4800000000 1.3700000000 12 10652 1.0000000000 1 1 1024.8000000000 92.3690476190 84 100 92.3690476190 False False 70 80 116 74 98 123 196 84 105 94 111 122 61 92 132 69 140 160 93 66 98 114 98 83 108 75 121 56 140 68 64 87 67 84 82 61 79 110 73 83 64 68 73 66 69 74 66 94 112 84 84 74 62 75 84 93 60 82 135 132 67 121 97 162 57 71 65 75 87 83 92 68 83 150 180 79 96 111 86 85 80 125 79 72 11490 1031.2000000000 150 11490 73 61 1030.4500000000 1031.8400000000 1.3900000000 15 10655 1.0000000000 1 1 1031.2000000000 77.4426229508 61 100 77.4426229508 False False 77 57 110 58 62 92 85 63 92 81 79 56 64 80 80 106 85 55 83 66 56 82 78 55 67 60 104 96 86 65 54 106 68 78 64 74 61 111 104 66 95 102 68 72 61 95 59 75 70 62 81 80 64 68 85 111 80 78 113 62 77 11491 1044.6200000000 150 11491 10 9 1044.1400000000 1045.3700000000 1.2300000000 20 10654 1.0000000000 1 1 1044.6200000000 72.0000000000 9 33 72.0000000000 False False 69 67 76 78 69 67 50 90 82 11492 1060.7800000000 150 11492 5 5 1060.5100000000 1060.8100000000 0.3000000000 21 45 14.0000000000 1 1 1060.7800000000 591.4000000000 5 100 591.4000000000 False False 601 541 606 436 773 11493 1065.6800000000 150 11493 11 11 1064.6200000000 1066.9000000000 2.2800000000 21 10650 1.0000000000 1 1 1065.6800000000 62.0000000000 11 60 62.0000000000 False False 67 64 50 54 61 72 54 60 57 84 59 11494 1084.5600000000 150 11494 30 23 1083.8900000000 1085.2500000000 1.3600000000 27 10651 1.0000000000 1 1 1084.5600000000 68.4782608695 23 67 68.4782608695 False False 68 74 62 62 76 84 93 54 85 73 68 52 63 74 54 86 54 75 77 67 52 59 63 11495 1089.1300000000 150 11495 80 75 1086.8000000000 1092.2300000000 5.4300000000 27 75 4.0000000000 1 1 1089.1300000000 115.9066666666 75 100 115.9066666666 False False 74 65 58 79 53 176 125 196 141 462 82 141 88 71 139 107 101 163 151 125 237 127 87 195 121 72 63 249 88 111 69 86 51 119 102 118 115 79 51 57 79 74 66 56 97 87 139 132 124 64 60 81 97 66 114 69 146 159 65 75 97 76 68 79 102 242 116 129 503 137 118 76 153 60 93 11496 1103.5800000000 150 11496 42 36 1102.8100000000 1104.4500000000 1.6400000000 30 10658 1.0000000000 1 2 1103.6200000000 141.0209593015 36 83 75.4722222222 False False 62 84 67 86 75 57 56 83 80 58 73 73 61 78 76 114 62 67 69 61 53 96 65 62 69 59 71 101 114 71 101 62 98 86 74 93 11497 1111.4000000000 150 11497 5 5 1110.8900000000 1111.5600000000 0.6700000000 32 10657 1.0000000000 1 1 1111.4000000000 81.2000000000 5 100 81.2000000000 False False 105 57 55 69 120 11498 1119.7200000000 150 11498 8 7 1119.2300000000 1120.0800000000 0.8500000000 34 10660 1.0000000000 1 1 1119.7200000000 99.5714285714 7 100 99.5714285714 False False 75 206 122 114 58 59 63 11499 1131.5200000000 150 11499 79 70 1130.5200000000 1133.2400000000 2.7200000000 36 10659 1.0000000000 1 1 1131.5200000000 217.9000000000 70 100 217.9000000000 False False 183 197 183 132 245 97 85 412 211 150 235 130 86 55 92 254 190 444 1039 125 243 352 447 148 148 276 127 106 256 96 334 60 68 308 194 55 237 299 227 184 287 343 81 62 278 142 239 220 330 352 131 133 314 138 92 176 161 162 146 104 510 163 130 121 541 205 65 80 246 591 11500 1140.8400000000 150 11500 5 5 1140.1700000000 1141.3800000000 1.2100000000 38 106 1.0000000000 3 43 1140.7500000000 3180.0797410114 5 100 13129.6000000000 False False 15712 10997 13222 3519 22198 11501 1145.9000000000 150 11501 110 79 1143.0800000000 1149.9300000000 6.8500000000 40 10656 1.0000000000 1 1 1145.9000000000 158.6202531645 79 100 158.6202531645 False False 117 183 156 128 166 195 205 163 124 254 146 230 130 171 236 173 255 283 252 173 226 192 237 99 93 109 192 77 185 148 99 108 67 274 228 153 57 118 164 72 86 195 122 92 255 269 197 107 145 77 109 244 124 80 95 76 179 165 211 302 321 61 61 72 74 155 70 67 140 245 196 153 115 191 161 96 335 157 93 11502 1192.2700000000 150 11502 15 13 1191.6100000000 1192.7400000000 1.1300000000 52 167 3.0000000000 1 1 1192.2700000000 104.7692307692 13 33 104.7692307692 False False 110 73 238 61 75 84 128 85 85 109 86 97 131 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 11503 1197.5200000000 150 11503 86 86 1196.9200000000 1198.9200000000 2.0000000000 53 139 0.7619047619 8 21 1197.5900000000 744.1672864919 86 100 2627.4534883720 False False 3697 4143 3969 775 420 8370 74 4925 5974 104 1409 580 612 4532 901 3638 2047 495 817 4147 2686 5034 2251 5781 1524 56 1661 1686 92 2188 100 6224 1793 2338 3172 3335 2271 5411 4257 2510 4652 854 2591 2120 2103 1652 3771 5741 563 597 2453 1165 1318 4575 2912 3646 854 3631 1141 2576 2152 2851 3934 93 466 4591 1237 4897 3526 7258 3506 2448 1470 6258 75 4226 134 7880 2231 704 2472 1392 2420 553 624 3649 11504 1206.0600000000 150 11504 97 77 1205.1900000000 1207.3400000000 2.1500000000 56 10647 1.0000000000 1 1 1206.0600000000 104.7532467532 77 100 104.7532467532 False False 69 52 76 93 137 70 60 70 123 145 69 70 92 75 187 108 177 83 76 123 107 57 81 96 120 96 109 125 148 65 64 84 81 75 120 117 103 117 144 134 121 70 115 143 109 51 120 120 161 147 80 84 128 80 57 106 60 117 105 85 123 104 81 79 90 141 95 162 69 182 175 82 161 74 168 108 115 11505 1227.6200000000 150 11505 8 5 1226.7900000000 1229.3800000000 2.5900000000 63 10648 1.0000000000 1 1 1227.6200000000 106.6000000000 5 80 106.6000000000 False False 222 53 67 84 107 11506 1236.6100000000 150 11506 101 94 1235.8500000000 1237.4000000000 1.5500000000 67 178 5.0000000000 1 1 1236.6100000000 186.3829787234 94 100 186.3829787234 False False 172 217 140 131 132 243 453 238 247 227 227 233 147 193 167 264 237 170 231 220 218 159 209 232 250 206 139 246 121 124 387 139 143 184 138 195 192 125 229 125 218 259 156 180 164 274 156 184 177 142 127 105 159 200 177 271 227 135 149 82 161 221 200 207 115 205 165 125 162 222 237 147 184 164 116 181 177 191 152 140 162 168 167 263 217 174 193 158 130 145 136 241 153 149 11507 1253.4800000000 150 11507 69 64 1252.7500000000 1254.3800000000 1.6300000000 71 194 2.0000000000 4 5 1253.6100000000 301.3478545493 64 100 214.2968750000 False False 156 239 212 93 184 178 73 418 432 186 107 192 60 317 383 111 148 66 240 255 311 539 57 117 273 83 155 141 54 451 74 325 248 562 482 102 157 207 329 530 301 338 167 248 136 312 72 114 275 112 179 54 66 78 83 182 115 109 96 264 77 402 442 246 11508 1259.2700000000 150 11508 95 94 1258.4600000000 1259.5800000000 1.1200000000 72 6002 3.5000000000 1 2 1259.2900000000 115.4916341794 94 100 217.0425531914 False False 182 201 156 147 143 307 187 260 316 866 105 245 143 286 126 290 228 181 204 322 226 151 131 252 171 229 465 242 173 112 251 760 171 197 146 195 107 166 113 152 269 295 81 206 160 228 138 165 215 171 121 159 117 168 234 208 219 125 209 147 89 244 109 267 163 232 228 185 90 201 286 157 150 185 174 164 211 336 172 248 428 229 185 944 305 118 193 170 173 128 167 225 115 191 11509 1262.9400000000 150 11509 84 65 1261.0800000000 1263.8500000000 2.7700000000 73 5380 3.0000000000 1 1 1262.9400000000 187.6153846153 65 100 187.6153846153 False False 251 69 101 72 182 100 130 341 135 136 183 101 124 180 492 138 125 141 412 101 462 64 83 261 192 152 220 117 287 143 92 82 141 418 515 209 129 88 463 267 211 72 201 120 145 69 72 91 421 105 124 154 137 160 63 349 113 287 58 105 182 311 381 253 112 11510 1290.5200000000 150 11510 19 17 1289.8800000000 1291.1600000000 1.2800000000 83 10646 1.0000000000 1 1 1290.5200000000 78.9411764705 17 83 78.9411764705 False False 68 52 113 66 82 62 69 132 70 97 116 72 64 50 68 75 86 11511 1296.2600000000 150 11511 20 20 1295.6600000000 1296.7300000000 1.0700000000 85 311 0.3928571428 23 28 1296.2800000000 206.7576587108 20 100 175.3500000000 False False 220 109 244 219 88 172 193 223 153 284 154 198 197 109 215 205 159 173 80 112 11512 1300.8300000000 150 11512 53 48 1300.2000000000 1302.6400000000 2.4400000000 89 349 0.3684210526 19 19 1301.9800000000 225.9082512336 48 100 121.8541666666 False False 70 73 102 68 95 215 107 682 52 72 103 104 63 71 82 86 77 398 102 57 97 376 103 80 85 66 67 50 60 72 69 69 67 57 76 92 111 90 66 82 144 65 71 54 305 499 122 75 11513 1309.8200000000 150 11513 89 88 1309.3900000000 1310.4300000000 1.0400000000 90 275 0.8750000000 14 16 1309.9300000000 112.5796468136 88 100 322.1818181818 False False 495 516 333 374 158 488 196 395 606 421 105 273 101 276 187 609 628 274 248 546 642 211 279 256 187 326 151 518 126 337 261 440 234 370 701 210 358 292 302 184 535 146 171 195 164 78 228 354 124 310 172 267 211 403 167 348 337 607 417 468 265 286 474 123 163 728 180 399 464 508 386 186 267 579 189 496 228 397 604 119 401 153 360 117 114 159 201 490 11514 1320.2200000000 150 11514 84 80 1319.6600000000 1320.7400000000 1.0800000000 95 295 2.5000000000 2 2 1320.2400000000 100.0000000000 80 100 158.4000000000 False False 110 86 84 270 123 173 199 316 219 57 253 410 152 68 125 210 250 273 253 138 179 220 248 212 56 271 142 113 114 69 120 111 208 159 175 90 176 77 96 118 364 183 204 106 202 333 161 162 93 181 140 210 203 268 186 74 66 90 198 174 115 139 122 72 79 74 95 104 69 114 152 119 67 132 166 205 56 187 106 178 11515 1335.5400000000 150 11515 5 5 1335.3200000000 1335.7100000000 0.3900000000 103 404 0.8923076923 54 65 1335.6200000000 167.2362562598 5 100 474.0000000000 False False 706 463 416 267 518 11516 1346.2000000000 150 11516 69 58 1345.1300000000 1346.9400000000 1.8100000000 110 10649 1.0000000000 1 1 1346.2000000000 126.1896551724 58 100 126.1896551724 False False 75 103 310 107 209 280 263 65 53 99 241 79 107 81 101 65 62 204 63 181 85 110 182 130 79 80 61 118 89 109 63 160 99 102 129 107 87 76 91 63 379 132 163 87 237 423 130 109 92 79 68 73 66 128 95 72 134 84 11517 1351.0200000000 150 11517 16 15 1350.4900000000 1351.6500000000 1.1600000000 111 5320 0.3076923076 10 13 1351.0000000000 139.8915961489 15 100 88.7333333333 False False 169 75 72 57 74 68 56 61 111 165 87 105 64 95 72 11518 1391.0200000000 150 11518 19 14 1390.3500000000 1391.4600000000 1.1100000000 125 478 0.7500000000 4 4 1391.1000000000 100.0000000000 14 100 86.6428571428 False False 68 71 104 68 102 97 118 94 81 74 97 78 75 86 11519 1395.2600000000 150 11519 6 5 1395.1000000000 1395.8200000000 0.7200000000 127 471 1.0000000000 2 2 1395.3200000000 100.0000000000 5 100 108.0000000000 False False 148 111 62 82 137 11520 1406.3800000000 150 11520 5 5 1406.3700000000 1406.6100000000 0.2400000000 130 10727 1.0000000000 1 1 1406.3800000000 70.8000000000 5 33 70.8000000000 False False 90 54 78 62 70 11521 1411.6200000000 150 11521 20 18 1410.8400000000 1412.2300000000 1.3900000000 132 527 0.6666666666 3 3 1411.6200000000 100.0000000000 18 100 70.2222222222 False False 65 58 70 89 53 80 102 57 63 55 62 77 58 57 99 62 95 62 11522 1421.8400000000 150 11522 60 43 1421.1300000000 1422.6900000000 1.5600000000 136 10728 1.0000000000 1 1 1421.8400000000 81.2558139534 43 83 81.2558139534 False False 72 54 88 77 115 102 95 97 101 69 91 55 79 97 58 117 93 86 91 88 114 73 94 54 77 111 64 59 95 60 101 66 71 92 66 58 79 113 74 64 57 70 57 11523 1445.6500000000 150 11523 5 5 1445.0600000000 1445.8300000000 0.7700000000 144 499 5.1666666666 5 6 1445.7000000000 100.2221465173 5 100 363.2000000000 False False 214 116 86 1268 132 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 11524 1462.6700000000 150 11524 89 88 1462.2500000000 1464.0900000000 1.8400000000 150 549 0.8225806451 23 62 1462.7000000000 14070.6418857422 88 100 3282.1136363636 False False 548 1563 19619 6703 6696 24272 202 1463 22971 288 1670 4252 163 851 10506 249 4206 5570 294 621 3356 633 1261 1877 11132 228 1897 2801 134 6107 200 706 6191 120 4359 4478 366 673 1714 10094 1837 4663 394 5501 2208 1388 540 1043 5359 3671 2462 226 249 2252 581 129 4613 3531 5089 490 9925 352 1971 153 7886 878 7880 15967 2084 1256 603 659 100 1218 229 608 213 314 863 137 1826 253 459 1220 437 274 13606 195 11525 1477.2700000000 150 11525 88 88 1476.6900000000 1478.1700000000 1.4800000000 156 736 0.8803418803 41 117 1477.3100000000 1671.1990065572 88 100 4213.1250000000 False False 10083 5430 5183 2566 1024 10763 203 5337 8008 1720 3339 1244 777 12402 1090 4891 4773 1254 2524 12153 5263 9450 3510 3348 1704 1102 3582 5226 282 4335 1082 5631 2926 2579 7258 3292 8172 5140 3796 2154 4956 1362 5956 2397 3926 1859 9269 4161 708 1273 6337 2972 2391 4870 2927 2805 1671 5096 1942 3401 3632 4165 5038 276 1088 12927 1616 7732 4250 6945 6587 7874 1819 7907 1141 9750 323 1750 11546 175 5592 2247 8146 3011 4467 1528 1141 3207 11526 1482.7100000000 150 11526 5 5 1482.4800000000 1482.9000000000 0.4200000000 158 799 8.0000000000 1 2 1482.7600000000 104.0056342225 5 100 179.0000000000 False False 200 180 132 166 217 11527 1509.2100000000 150 11527 21 20 1508.4100000000 1509.6400000000 1.2300000000 165 631 1.4000000000 1 5 1509.2800000000 150.3077990977 20 100 118.0500000000 False False 165 81 88 67 166 149 152 106 116 143 135 73 84 124 164 61 177 76 139 95 11528 1513.7000000000 150 11528 6 5 1513.4400000000 1514.3000000000 0.8600000000 166 659 4.8571428571 7 7 1513.9000000000 100.0000000000 5 100 174.0000000000 False False 316 282 93 81 98 11529 1522.4400000000 150 11529 105 68 1521.2800000000 1524.7200000000 3.4400000000 170 695 0.3076923076 9 13 1524.3800000000 1760.5512893840 68 100 209.2647058823 False False 88 108 151 81 79 2614 111 81 79 100 59 55 79 69 82 118 71 120 138 1901 152 108 51 64 968 70 122 117 118 91 83 147 58 111 54 172 121 88 88 65 57 57 153 90 85 87 75 74 71 58 169 179 82 74 70 71 68 985 74 1863 82 111 111 62 97 127 90 76 11530 1528.2500000000 150 11530 86 81 1527.7100000000 1528.8800000000 1.1700000000 171 859 0.4705882352 17 17 1528.3600000000 100.0000000000 81 100 222.6913580246 False False 285 306 136 214 106 301 76 281 311 262 176 125 255 124 181 234 155 223 422 398 124 213 220 364 312 231 61 86 188 342 88 279 285 198 204 242 579 356 181 119 319 438 256 176 187 88 164 422 195 239 287 150 125 157 415 227 112 120 116 326 61 129 435 119 242 261 238 172 197 71 327 275 396 253 138 196 183 119 210 130 124 11531 1545.0700000000 150 11531 79 77 1544.6000000000 1545.5900000000 0.9900000000 179 890 2.0000000000 3 4 1545.1400000000 103.4120215514 77 100 161.3506493506 False False 234 214 89 122 63 134 141 212 559 71 117 60 91 80 163 159 107 138 233 193 119 113 125 491 92 170 104 311 199 213 96 128 122 129 118 96 189 174 114 173 68 103 150 74 97 85 127 125 74 114 121 146 114 97 139 75 184 59 362 203 220 181 191 128 60 418 409 246 625 264 70 94 151 64 120 78 132 11532 1554.0700000000 150 11532 51 43 1553.3400000000 1554.7000000000 1.3600000000 184 818 0.6666666666 3 3 1554.0700000000 113.6743873168 43 100 77.1860465116 False False 59 71 59 53 90 84 65 123 105 99 70 53 59 109 88 59 84 53 88 113 65 59 71 67 57 124 75 80 61 65 104 66 61 72 68 77 56 95 70 57 84 106 95 11533 1568.0800000000 150 11533 37 37 1567.7100000000 1568.4400000000 0.7300000000 189 837 0.4375000000 14 16 1568.0400000000 202.2209705393 37 100 197.6486486486 False False 282 235 189 73 241 377 122 355 148 208 136 306 207 89 279 130 109 279 111 79 287 227 127 460 84 131 229 78 350 174 144 82 245 126 84 137 393 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 11534 1571.5100000000 150 11534 87 86 1570.2900000000 1571.8200000000 1.5300000000 191 1052 0.9019607843 29 51 1571.5100000000 341.5836988477 86 100 908.3837209302 False False 475 634 1346 714 1425 1791 152 1484 2701 1770 942 742 1473 382 1247 273 723 3085 1111 641 396 1566 1490 1008 795 1399 450 66 874 995 387 1123 92 381 1170 441 576 417 1541 546 1017 226 862 1476 1006 249 1074 1580 594 1461 2598 2068 520 572 58 565 609 750 97 751 207 448 186 1411 1442 991 1609 473 415 434 236 644 676 1088 124 1430 724 74 530 2115 694 666 228 2452 1801 66 11535 1583.5200000000 150 11535 22 19 1582.9100000000 1584.6500000000 1.7400000000 197 1026 2.0000000000 1 1 1583.5200000000 82.0000000000 19 100 82.0000000000 False False 68 67 69 89 103 77 53 115 74 76 139 88 88 77 108 96 51 64 56 11536 1601.5600000000 150 11536 34 29 1600.1100000000 1602.6700000000 2.5600000000 206 957 2.0000000000 2 2 1601.3800000000 100.0000000000 29 100 200.3448275862 False False 71 75 231 232 250 84 335 112 213 200 394 71 112 138 84 368 140 420 274 433 197 312 125 146 241 54 146 146 206 11537 1612.9000000000 150 11537 75 65 1611.8300000000 1614.1200000000 2.2900000000 210 987 0.7777777777 1 9 1612.9100000000 873.2264616044 65 100 407.9692307692 False False 823 100 159 81 186 88 584 991 235 224 163 1559 1168 216 280 70 646 599 128 122 401 132 258 633 563 186 77 558 668 108 714 697 730 186 81 89 71 776 1237 1296 152 161 170 104 215 144 186 1295 153 66 72 169 107 1064 100 55 103 88 1055 642 718 72 1513 76 155 11538 1616.0400000000 150 11538 5 5 1615.6000000000 1616.1400000000 0.5400000000 212 9252 1.0000000000 2 2 1616.0000000000 100.0000000000 5 100 143.6000000000 False False 173 167 94 66 218 11539 1628.9800000000 150 11539 51 51 1628.4500000000 1629.9900000000 1.5400000000 220 1259 0.8400000000 34 125 1629.1000000000 4055.9994923581 51 100 4110.7254901960 False False 6239 124 1303 1144 99 8443 9361 4853 1132 11981 10846 3673 245 906 11515 568 121 317 1017 4711 414 2242 13606 6978 3008 494 13381 9390 9023 214 1157 1052 120 963 13602 107 817 193 3223 659 725 10172 604 321 628 8947 5416 4988 2348 14635 1622 11540 1632.5300000000 150 11540 39 34 1631.7300000000 1633.3000000000 1.5700000000 221 10730 1.0000000000 1 1 1632.5300000000 90.0882352941 34 67 90.0882352941 False False 93 93 76 113 67 125 75 71 156 137 59 74 164 94 67 108 123 87 58 63 60 81 131 62 97 93 69 93 64 57 98 87 80 88 11541 1645.3900000000 150 11541 74 67 1644.9800000000 1646.2800000000 1.3000000000 228 1345 0.9473684210 19 19 1645.4300000000 100.0000000000 67 100 290.8656716417 False False 211 191 837 103 87 310 320 957 176 113 154 433 467 149 143 175 165 106 603 291 182 82 332 281 529 155 113 137 370 90 433 121 791 286 321 101 65 80 1314 374 400 317 283 157 1307 117 1435 83 137 80 128 112 75 247 128 84 162 76 150 64 149 446 196 223 138 468 178 11542 1663.5600000000 150 11542 5 5 1663.3900000000 1663.9000000000 0.5100000000 236 1139 3.0000000000 1 3 1663.7000000000 462.9783157210 5 100 1129.0000000000 False False 1632 866 695 1053 1399 11543 1666.9400000000 150 11543 54 50 1666.3500000000 1669.5200000000 3.1700000000 236 1137 0.5625000000 44 48 1666.8900000000 1222.8083180211 50 100 717.9200000000 False False 141 107 163 1957 2837 181 144 1141 196 297 318 1757 2909 56 74 584 162 1219 249 147 1446 1177 92 1061 2746 3215 156 115 2582 846 2503 146 260 65 72 69 185 188 96 71 247 93 77 122 675 61 1706 98 983 104 11544 1700.6900000000 150 11544 11 10 1699.9100000000 1700.9400000000 1.0300000000 248 1527 0.4285714285 9 21 1700.6400000000 133.8330224243 10 100 129.5000000000 False False 205 191 63 131 65 59 141 216 63 161 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 11545 1709.8200000000 150 11545 90 89 1709.4700000000 1710.5500000000 1.0800000000 251 1469 0.9791666666 47 48 1709.8600000000 123.7601544957 89 100 321.9213483146 False True 222 359 351 314 267 423 521 433 514 101 409 563 414 260 261 131 220 413 621 539 405 167 437 384 483 57 63 590 283 319 155 265 394 253 298 400 225 242 274 639 246 354 101 290 611 414 67 158 373 261 379 568 462 372 335 274 226 336 355 402 197 218 105 267 381 364 600 149 404 310 255 228 133 138 347 64 469 404 111 418 294 305 410 293 255 131 596 327 225 11546 1713.5400000000 150 11546 5 5 1713.1400000000 1713.6700000000 0.5300000000 252 1499 5.0000000000 1 1 1713.5400000000 95.2000000000 5 100 95.2000000000 False False 118 77 71 83 127 11547 1722.4800000000 150 11547 7 7 1722.2100000000 1722.8100000000 0.6000000000 256 1397 0.4000000000 17 75 1722.5800000000 654.9826801454 7 100 709.5714285714 False False 1642 825 642 61 59 489 1249 11548 1726.4900000000 150 11548 21 19 1725.9000000000 1727.4800000000 1.5800000000 257 10729 1.0000000000 1 1 1726.4900000000 69.3684210526 19 83 69.3684210526 False False 84 69 76 63 59 79 54 62 65 64 85 59 79 77 59 76 75 60 73 11549 1739.6100000000 150 11549 13 12 1738.8700000000 1739.8300000000 0.9600000000 260 6105 1.0000000000 3 5 1739.6400000000 104.1418092985 12 100 77.5000000000 False False 53 60 137 65 70 64 78 79 70 57 81 116 11550 1747.9600000000 150 11550 31 27 1747.2300000000 1749.4700000000 2.2400000000 265 1794 4.0000000000 1 1 1747.9600000000 100.2962962962 27 100 100.2962962962 False False 58 68 210 69 72 104 58 91 194 100 82 86 52 86 59 58 155 65 121 92 139 68 72 103 271 110 65 11551 1754.9800000000 150 11551 66 55 1753.9200000000 1756.5300000000 2.6100000000 269 1685 2.0000000000 1 1 1754.9800000000 89.9090909090 55 100 89.9090909090 False False 111 78 64 88 199 54 97 70 74 82 62 82 159 59 55 79 104 69 65 57 118 64 63 70 60 96 63 59 116 63 124 61 71 76 74 88 189 77 78 51 76 71 136 167 68 73 62 59 83 229 148 78 67 101 158 11552 1776.3300000000 150 11552 5 5 1776.0400000000 1776.5400000000 0.5000000000 276 1641 0.4285714285 1 7 1776.4600000000 508.4122896013 5 100 495.8000000000 False False 732 487 279 364 617 11553 1790.7600000000 150 11553 50 44 1789.7100000000 1791.9100000000 2.2000000000 280 2264 45.0000000000 1 1 1790.7600000000 4268.0227272727 44 100 4268.0227272727 False False 56 64 112 105 215 60 159 50245 65 132 69 92 30571 81 76 90 29127 69 102 74 109 105 73 70 109 82 97 67 62 90 147 87 115 81 211 80 54 66 27801 46372 90 86 114 61 11554 1793.5200000000 150 11554 6 6 1792.9600000000 1793.6900000000 0.7300000000 280 2263 2.0000000000 1 1 1793.5200000000 117.6666666666 6 67 117.6666666666 False False 137 109 143 96 63 158 11555 1804.5000000000 150 11555 88 88 1802.9000000000 1806.0800000000 3.1800000000 284 2051 0.8278688524 33 122 1804.6200000000 2579.1332021096 88 100 8270.1931818181 False False 15417 15637 6514 18543 3146 12674 1593 5290 9878 2319 2766 12792 1532 8467 2401 10017 18148 14919 2420 19293 16379 8441 7270 3188 5592 1803 2324 13276 2210 6803 1691 13245 7123 7706 18617 7275 11674 4529 13463 6280 16888 3288 5049 7022 4283 2079 7849 5466 2744 14161 5091 1977 2519 17359 4506 8401 15946 17176 13969 7696 3749 6528 15374 1420 3046 20538 2680 12302 15885 11918 9447 6879 4739 13824 1296 16744 2778 3121 17940 923 15130 2014 12930 2420 5079 1532 2426 8991 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11556 1813.5900000000 150 11556 84 84 1812.3100000000 1814.4100000000 2.1000000000 287 1851 0.5865384615 47 104 1813.6900000000 723.5117932540 84 100 4905.5238095238 False False 3451 2383 2397 8146 8689 4267 8148 5295 4676 5179 8481 6037 3851 8486 385 5829 8013 5512 5932 7032 2977 5949 5431 5510 65 5388 5308 7291 1743 3146 6389 258 7695 7861 2113 6377 2336 5574 3061 5422 1695 5963 5588 5466 3474 6107 8186 8515 5481 5220 5353 3177 7466 294 9026 7015 6874 317 1115 1386 3082 8827 7955 5744 8952 2866 2465 3871 2401 2752 137 3025 3689 8866 4030 7207 6020 6609 3766 5954 1978 5337 6476 254 11557 1817.5300000000 150 11557 11 11 1817.2200000000 1817.7500000000 0.5300000000 287 2043 7.0000000000 1 1 1817.5300000000 3835.4545454545 11 67 3835.4545454545 False False 2850 3524 2575 4473 4045 4956 3457 3348 4250 4579 4133 11558 1835.7900000000 150 11558 5 5 1835.7400000000 1835.8200000000 0.0800000000 294 1829 0.7282608695 79 92 1835.6200000000 161.1553006376 5 100 312.4000000000 False False 591 273 210 85 403 11559 1840.1700000000 150 11559 67 64 1839.4400000000 1841.0700000000 1.6300000000 296 2664 11.0000000000 1 1 1840.1700000000 149.5781250000 64 100 149.5781250000 False False 51 82 104 131 55 105 145 144 59 921 80 154 154 177 130 109 152 115 118 102 79 127 372 140 107 90 61 296 68 159 63 128 237 70 89 361 188 58 101 60 113 65 69 206 144 98 88 182 115 157 259 105 122 148 151 87 81 589 113 66 149 187 254 83 11560 1850.9800000000 150 11560 79 75 1849.7600000000 1851.9100000000 2.1500000000 301 2495 0.4640000000 55 125 1851.0500000000 3897.5873575047 75 100 713.8666666666 False False 831 179 95 83 96 306 78 310 133 624 119 935 145 148 111 2740 1604 121 386 174 1262 674 864 174 450 72 4764 72 3865 600 229 99 4721 102 3133 70 3563 284 81 124 339 95 764 3191 1721 153 168 123 141 99 95 141 78 117 2349 75 194 108 137 114 81 217 563 1033 74 810 248 62 2130 768 77 86 2551 152 65 11561 1856.4000000000 150 11561 10 10 1856.0300000000 1857.1000000000 1.0700000000 303 10731 1.0000000000 1 1 1856.4000000000 67.8000000000 10 67 67.8000000000 False False 74 75 57 57 76 64 71 78 57 69 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 11562 1860.4400000000 150 11562 68 65 1859.8300000000 1860.9900000000 1.1600000000 304 2385 0.4844720496 51 161 1860.5200000000 2537.2539039000 65 100 718.7846153846 False False 742 115 70 69 247 214 59 767 86 857 119 119 76 2658 1298 97 375 166 1227 601 744 165 412 4173 3414 571 206 75 4109 69 2808 3443 249 113 220 660 2740 1766 93 138 111 85 90 100 58 96 2131 61 147 57 98 63 54 130 504 839 76 858 126 1832 593 70 2229 115 68 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 11563 1865.8000000000 150 11563 6 6 1865.7500000000 1866.2600000000 0.5100000000 305 2318 0.8727272727 28 110 1865.8400000000 1398.1693382141 6 100 2034.3333333333 False False 87 2933 2448 1416 1978 3344 11564 1872.4400000000 150 11564 5 5 1872.2300000000 1872.5300000000 0.3000000000 307 2308 3.0000000000 1 1 1872.4400000000 542.2000000000 5 100 542.2000000000 False False 628 392 342 599 750 11565 1877.1400000000 150 11565 88 85 1876.1200000000 1879.1100000000 2.9900000000 308 10732 1.0000000000 1 1 1877.1400000000 730.9647058823 85 100 730.9647058823 False False 598 187 101 214 97 506 442 456 170 1416 139 577 855 77 151 233 254 333 2137 1605 252 81 542 572 1138 953 977 189 94 185 648 142 4573 172 299 3768 438 220 210 4841 372 3252 57 3031 281 128 575 64 151 808 2796 1153 134 391 335 214 289 153 215 87 96 302 323 122 2634 96 245 195 212 282 123 118 492 1274 1222 513 1724 489 298 245 2096 630 2472 176 425 11566 1881.7800000000 150 11566 36 34 1880.0600000000 1882.1800000000 2.1200000000 311 3155 20.0000000000 1 1 1881.7800000000 369.9705882352 34 100 369.9705882352 False False 564 53 120 61 172 497 1171 897 124 116 312 72 145 67 430 75 173 199 138 74 142 1084 1163 58 109 1096 68 693 109 790 491 79 70 1167 11567 1883.8600000000 150 11567 8 7 1883.4600000000 1884.3300000000 0.8700000000 311 3063 5.3333333333 2 3 1883.9200000000 124.3114909402 7 100 178.1428571428 False False 265 81 168 115 143 212 263 11568 1893.5800000000 150 11568 22 22 1892.8600000000 1894.1600000000 1.3000000000 313 3294 0.3181818181 6 44 1893.5600000000 290.5590627329 22 83 137.6363636363 False False 272 102 114 116 123 100 73 108 59 148 62 143 72 79 70 508 129 431 105 78 58 78 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 11569 1897.1800000000 150 11569 23 23 1896.7200000000 1897.8200000000 1.1000000000 314 3345 0.5263157894 32 38 1897.2500000000 374.9539910495 23 100 222.3913043478 False False 224 98 282 161 124 184 85 120 480 435 452 351 233 96 323 94 305 155 147 234 223 63 246 11570 1905.0300000000 150 11570 8 6 1904.2200000000 1905.9200000000 1.7000000000 315 10733 1.0000000000 1 1 1905.0300000000 67.8333333333 6 80 67.8333333333 False False 63 65 59 86 72 62 11571 1916.8900000000 150 11571 13 11 1915.8900000000 1917.4900000000 1.6000000000 316 2767 2.0000000000 1 1 1916.8900000000 175.8181818181 11 100 175.8181818181 False False 442 184 67 199 129 121 116 148 81 172 275 11572 1920.8000000000 150 11572 6 6 1920.2000000000 1921.0200000000 0.8200000000 316 2677 0.3111111111 16 45 1920.8000000000 135.6087533430 6 33 131.6666666666 False False 83 81 244 75 237 70 11573 1932.4800000000 150 11573 26 21 1931.9200000000 1933.1300000000 1.2100000000 323 2983 3.0000000000 1 1 1932.4800000000 75.0952380952 21 83 75.0952380952 False False 69 129 76 61 63 74 76 67 88 66 92 74 81 73 78 82 72 71 63 66 56 11574 1937.2400000000 150 11574 22 22 1936.1700000000 1938.0000000000 1.8300000000 326 2828 0.7500000000 1 4 1937.4900000000 316.7077091992 22 100 268.1818181818 False False 297 464 492 353 161 471 188 113 72 150 65 123 767 313 329 155 210 428 123 64 262 300 11575 1940.0900000000 150 11575 87 87 1939.1600000000 1940.7500000000 1.5900000000 326 2842 1.1111111111 5 9 1940.1900000000 199.0591111673 87 100 936.8620689655 False False 358 308 292 1016 761 652 988 1561 476 425 1146 986 884 440 992 125 264 1432 2020 645 298 471 1475 1481 2516 449 2784 240 469 211 77 249 3116 59 471 2625 195 1161 272 4593 204 2229 203 2848 2074 1392 598 2027 1043 899 3144 1904 1872 200 1377 77 775 252 2321 112 73 189 302 562 1290 521 866 330 294 812 205 227 764 106 415 943 392 728 379 370 1476 437 1176 310 2326 1408 72 11576 1946.2600000000 150 11576 51 44 1944.0500000000 1947.1000000000 3.0500000000 327 3004 0.2692307692 12 26 1946.5800000000 465.0849661051 44 100 175.2727272727 False False 53 79 293 95 113 382 322 522 91 117 317 102 217 75 122 292 87 96 230 70 81 71 57 380 239 61 401 81 267 194 139 122 72 75 91 137 148 82 320 560 60 121 222 56 11577 1959.7100000000 150 11577 68 64 1958.6000000000 1960.4100000000 1.8100000000 332 5909 0.0909090909 8 33 1959.7400000000 274.7481741913 64 100 123.4218750000 False False 98 68 188 66 227 90 140 119 253 75 135 139 64 297 86 126 139 82 107 98 59 67 138 67 118 70 163 173 72 120 102 404 269 121 80 83 142 66 55 272 108 71 104 138 79 95 104 63 100 101 140 133 152 127 125 107 97 96 142 285 59 77 106 52 11578 1978.5000000000 150 11578 51 48 1977.7900000000 1979.3700000000 1.5800000000 336 3718 0.1333333333 14 30 1978.5000000000 196.7845564402 48 100 91.5625000000 False False 64 59 69 120 81 77 62 103 118 74 67 108 93 95 128 111 73 125 55 108 151 101 105 224 125 109 99 66 65 84 87 89 97 55 81 124 115 57 58 97 54 69 64 67 94 82 88 98 11579 1984.1600000000 150 11579 5 5 1984.0000000000 1984.3700000000 0.3700000000 338 3740 0.9551282051 73 156 1984.1200000000 957.1649477050 5 100 1373.2000000000 False False 1842 1286 784 870 2084 11580 1987.3600000000 150 11580 27 25 1986.8700000000 1988.1500000000 1.2800000000 338 3746 0.3750000000 10 16 1987.4100000000 139.0031123137 25 100 82.3600000000 False False 64 79 79 56 148 85 70 91 71 69 75 67 71 129 64 62 85 86 131 56 86 75 94 85 81 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 11581 1997.3100000000 150 11581 86 83 1996.6100000000 1998.1200000000 1.5100000000 341 3840 0.9240506329 60 79 1997.3400000000 181.8584761508 83 100 433.4819277108 False False 111 250 474 921 506 463 215 614 699 284 467 1686 501 188 382 377 1242 449 334 766 290 602 654 511 191 618 583 172 211 151 464 468 79 409 406 162 218 258 975 156 398 138 229 730 404 183 626 470 815 794 408 392 215 342 717 816 1212 188 103 143 493 533 398 135 526 214 242 315 186 468 201 346 243 292 744 216 462 406 171 166 196 680 516 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11582 2079.0900000000 150 11582 88 88 2078.5100000000 2080.3200000000 1.8100000000 374 3443 0.7272727272 42 99 2079.0900000000 714.1521962277 88 100 3431.0681818181 False False 1952 1582 4910 2355 7229 10038 2447 3934 9181 7962 2835 3618 2054 1715 8860 783 2174 3580 4250 2850 2700 1155 3852 2755 3488 7341 4197 1590 874 3728 7744 2586 4687 330 2420 4274 1297 3047 1112 6827 1687 3182 740 4049 5408 2376 1442 3067 9407 1842 4630 3399 4339 1832 2455 529 1953 2313 2933 637 4364 1484 1701 1024 9516 2923 9018 7351 1348 2251 1992 981 265 2483 2840 2043 3471 9685 3905 879 1866 3140 1251 2099 665 4683 9723 450 11583 2091.6200000000 150 11583 32 28 2090.3200000000 2092.3700000000 2.0500000000 378 3631 4.0000000000 1 1 2091.6200000000 101.1071428571 28 100 101.1071428571 False False 54 66 54 262 70 70 91 92 69 80 167 111 133 106 75 126 99 62 111 67 61 51 69 66 64 325 92 138 11584 2098.1500000000 150 11584 5 5 2098.1000000000 2098.8300000000 0.7300000000 380 3647 12.0000000000 2 3 2098.3600000000 119.6919447561 5 100 161.8000000000 False False 180 156 110 111 252 11585 2136.3400000000 150 11585 46 44 2134.2800000000 2136.8800000000 2.6000000000 394 4413 2.1666666666 2 6 2136.3600000000 156.8372935457 44 100 119.8181818181 False False 111 172 71 68 85 174 75 120 178 133 69 132 76 201 108 80 55 203 138 140 100 284 140 156 195 96 71 61 114 114 78 154 102 107 135 163 128 102 60 56 111 114 92 150 11586 2142.2900000000 150 11586 72 72 2141.3600000000 2144.4600000000 3.1000000000 395 4300 0.9328859060 67 149 2142.3100000000 3218.6875669695 72 100 2914.2083333333 False False 659 4020 757 6784 564 1494 3191 2223 1126 8533 1122 561 1140 5478 7429 2153 936 5743 296 1821 2147 8880 2010 3851 679 1052 8329 6946 6616 417 1011 4261 10300 5505 7213 199 7710 2289 1222 364 3083 948 5330 1987 1911 2545 5589 2261 5449 5675 6817 648 460 5286 1388 948 1006 1549 4506 721 151 337 1470 816 319 4430 1450 416 1018 167 2400 1711 11587 2159.0500000000 150 11587 10 10 2158.2300000000 2159.2800000000 1.0500000000 400 4271 0.1739130434 46 46 2159.0800000000 123.5196053991 10 100 85.7000000000 False False 55 53 50 136 67 93 136 72 90 105 11588 2171.5200000000 150 11588 8 5 2170.6800000000 2172.1600000000 1.4800000000 401 10735 1.0000000000 1 1 2171.5200000000 73.4000000000 5 83 73.4000000000 False False 67 63 87 69 81 11589 2200.0000000000 150 11589 11 10 2199.4400000000 2200.5700000000 1.1300000000 411 10736 1.0000000000 1 1 2200.0000000000 74.1000000000 10 67 74.1000000000 False False 69 62 156 52 78 62 81 55 55 71 11590 2244.8300000000 150 11590 72 72 2244.2900000000 2245.8000000000 1.5100000000 427 3953 0.8695652173 35 92 2244.8500000000 3349.4780554291 72 100 890.3055555555 False False 448 643 623 2601 396 928 1100 1290 557 2386 658 344 853 1479 2355 934 598 1760 216 1279 659 1279 736 1206 303 365 1126 2006 911 313 520 551 2024 649 990 144 1131 997 571 197 1005 484 2128 929 807 932 753 460 2158 1885 2817 302 164 624 698 687 425 826 604 645 248 193 315 709 538 1268 651 352 450 111 970 838 11591 2286.1600000000 150 11591 60 60 2284.6000000000 2288.6700000000 4.0700000000 438 4067 0.9178082191 53 146 2286.2100000000 955.4441449729 60 100 4579.4833333333 False False 4539 2837 4184 3984 6459 5809 7211 3436 3055 5243 8800 6486 3519 1778 4805 3976 8091 8813 2324 827 7204 4399 5562 2861 3185 2965 9515 3994 6079 1176 6811 9536 6943 1954 2840 3633 8364 8325 9070 3925 1447 3462 3412 4687 678 3604 6501 3212 2020 1101 1954 1782 5868 2148 2616 8075 2882 5966 834 8003 11592 2291.1600000000 150 11592 63 63 2290.1900000000 2293.2100000000 3.0200000000 438 4062 0.8023255813 43 86 2291.2600000000 2775.9425842784 63 100 827.2698412698 False False 807 321 448 468 422 916 684 1720 396 339 569 3583 1301 374 191 602 413 1248 112 1754 212 121 977 492 770 522 340 367 2170 452 790 125 938 2020 1047 226 329 378 1732 3113 4075 423 185 385 387 508 55 377 1383 342 253 124 212 185 1064 162 258 312 2174 510 765 123 4067 11593 2301.7100000000 150 11593 21 21 2301.0100000000 2302.1700000000 1.1600000000 440 4647 0.3392857142 69 112 2301.7300000000 596.5412164027 21 100 214.4761904761 False False 157 69 282 57 497 243 76 66 88 115 103 70 68 441 601 222 221 366 104 61 597 11594 2303.6800000000 150 11594 5 5 2303.4300000000 2304.0900000000 0.6600000000 441 4714 0.4285714285 6 7 2304.0900000000 101.7338135834 5 100 112.8000000000 False False 117 109 88 88 162 11595 2341.6400000000 150 11595 5 5 2341.4700000000 2342.2400000000 0.7700000000 457 4639 22.0000000000 1 1 2341.6400000000 125.8000000000 5 100 125.8000000000 False False 158 136 57 100 178 11596 2359.4800000000 150 11596 76 74 2358.7300000000 2360.5400000000 1.8100000000 463 4781 3.2500000000 2 4 2359.5200000000 107.9171293463 74 100 122.9594594594 False False 163 61 178 135 100 177 115 63 172 233 64 109 134 161 199 203 164 159 271 117 141 97 116 70 76 115 60 193 63 105 130 58 203 70 98 124 189 76 115 78 148 197 337 113 92 92 113 138 129 113 61 77 106 111 78 161 106 71 101 96 56 59 122 99 91 142 72 73 173 82 62 263 86 124 11597 2369.4900000000 150 11597 5 5 2369.0000000000 2369.8000000000 0.8000000000 466 4738 0.7195121951 82 82 2369.3500000000 100.0000000000 5 100 161.2000000000 False False 223 134 97 55 297 11598 2458.4800000000 150 11598 10 9 2457.4800000000 2458.6800000000 1.2000000000 492 5573 5.5000000000 2 2 2458.4300000000 154.2284329391 9 100 276.5555555555 False False 572 60 78 74 483 335 235 600 52 11599 2515.1200000000 150 11599 9 6 2514.2900000000 2515.9300000000 1.6400000000 510 10734 1.0000000000 1 1 2515.1200000000 84.5000000000 6 50 84.5000000000 False False 97 93 64 81 75 97 11600 2586.5000000000 150 11600 8 6 2586.2300000000 2587.0300000000 0.8000000000 527 6607 9.0000000000 1 1 2586.5000000000 70.8333333333 6 33 70.8333333333 False False 70 66 101 63 64 61 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11601 2621.2100000000 150 11601 88 88 2619.1600000000 2622.8200000000 3.6600000000 531 5012 0.6558441558 67 154 2621.2200000000 2019.7398699131 88 100 5481.1931818181 False False 5082 4244 2676 6763 5103 7394 8221 7993 6275 886 8079 6297 6946 5376 7434 3003 3464 8402 9470 7003 5620 2802 8482 7742 8467 648 8186 2973 5215 4059 438 2273 9390 1302 5623 8612 3124 7315 2909 7689 5218 9416 1698 9206 7459 9495 3144 7273 6234 6863 7436 9218 8832 4675 6033 1889 8426 4784 7199 2154 2226 2433 3820 7407 8089 7459 7198 5593 3027 4275 3209 2442 830 3907 616 5902 9060 1218 5916 5445 4362 7805 2884 7520 1456 9461 7362 1791 11602 2624.5200000000 150 11602 8 8 2623.9800000000 2624.8700000000 0.8900000000 532 8444 6.0000000000 1 1 2624.5200000000 5831.5000000000 8 83 5831.5000000000 False False 5231 3847 7959 6386 5913 5352 6265 5699 11603 2668.1600000000 150 11603 9 7 2667.4400000000 2668.4600000000 1.0200000000 546 4939 4.0000000000 2 3 2668.1600000000 109.7296499474 7 100 93.7142857142 False False 92 59 73 79 90 146 117 11604 2705.7900000000 150 11604 9 6 2704.1100000000 2706.8400000000 2.7300000000 557 6991 1.5000000000 2 2 2705.8800000000 100.0000000000 6 33 72.5000000000 False False 79 80 86 67 70 53 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 11605 2716.5000000000 150 11605 5 5 2716.0200000000 2716.6500000000 0.6300000000 561 4902 0.8550724637 94 138 2716.5000000000 346.8286097363 5 100 343.6000000000 False False 338 225 274 174 707 11606 2721.9300000000 150 11606 15 14 2720.9800000000 2722.3800000000 1.4000000000 562 4828 0.5172413793 23 87 2722.0400000000 543.6846001446 14 100 251.7857142857 False False 644 66 67 406 336 76 57 117 76 76 57 77 408 1062 11607 2819.9400000000 150 11607 8 7 2818.7800000000 2820.8700000000 2.0900000000 581 6619 0.3571428571 28 28 2820.3600000000 100.0000000000 7 50 79.4285714285 False False 87 73 96 93 99 54 54 11608 2832.9800000000 150 11608 5 5 2832.7200000000 2833.3600000000 0.6400000000 585 5158 0.8395061728 104 162 2833.0900000000 476.9921636171 5 100 721.4000000000 False False 740 403 548 374 1542 11609 3344.8300000000 150 11609 11 10 3343.9000000000 3345.5800000000 1.6800000000 697 5132 0.2878787878 53 66 3346.2800000000 188.5988420396 10 80 143.8000000000 False False 242 97 133 71 103 124 70 95 426 77 11610 1024.7300000000 151 11610 21 19 1024.0900000000 1025.2500000000 1.1600000000 12 10740 1.0000000000 1 1 1024.7300000000 69.0526315789 19 80 69.0526315789 False False 74 52 91 82 62 90 53 58 74 66 52 58 81 57 74 76 76 75 61 11611 1031.4200000000 151 11611 97 90 1030.2500000000 1032.9900000000 2.7400000000 15 10739 1.0000000000 1 1 1031.4200000000 161.1666666666 90 100 161.1666666666 False False 142 140 189 175 185 279 242 255 314 159 106 230 97 213 114 164 228 128 236 260 172 109 125 239 149 84 90 283 183 157 126 131 100 170 148 177 194 115 103 119 312 228 165 99 100 188 124 161 151 99 64 272 258 223 108 120 86 152 273 151 134 65 94 196 88 134 196 211 113 120 109 132 82 200 149 102 98 195 240 109 236 113 178 222 147 88 55 306 124 105 11612 1044.9900000000 151 11612 48 46 1044.0900000000 1045.6800000000 1.5900000000 20 6070 0.5714285714 7 7 1044.9900000000 107.3954183164 46 100 149.1956521739 False False 146 169 74 239 157 248 90 232 58 117 333 59 176 140 52 68 175 102 119 52 157 68 82 294 148 203 239 90 275 56 52 79 184 92 149 139 86 112 57 128 306 173 370 117 339 62 11613 1050.2000000000 151 11613 96 94 1049.6000000000 1050.5900000000 0.9900000000 20 10737 1.0000000000 1 1 1050.2000000000 185.7553191489 94 100 185.7553191489 False False 192 172 183 192 157 197 211 177 255 225 127 277 119 247 144 193 244 241 191 290 237 128 204 174 182 133 261 179 204 124 215 151 143 234 105 174 118 213 118 121 236 222 161 181 204 130 96 142 245 196 178 83 150 232 227 196 155 177 174 131 142 195 184 194 232 162 200 108 160 203 210 170 109 193 218 180 198 313 166 221 216 152 292 250 212 147 150 220 209 192 135 219 127 214 11614 1060.8000000000 151 11614 5 5 1060.4000000000 1061.0900000000 0.6900000000 21 40 2.0000000000 1 1 1060.8000000000 168.2000000000 5 100 168.2000000000 False False 178 154 182 110 217 11615 1085.3800000000 151 11615 6 5 1084.9100000000 1085.9100000000 1.0000000000 27 10738 1.0000000000 1 1 1085.3800000000 63.2000000000 5 40 63.2000000000 False False 62 78 55 55 66 11616 1091.6000000000 151 11616 5 5 1090.8300000000 1092.4200000000 1.5900000000 27 54 0.4000000000 15 15 1091.5900000000 100.0000000000 5 100 92.6000000000 False False 113 63 85 62 140 11617 1131.4200000000 151 11617 35 30 1130.0500000000 1132.3900000000 2.3400000000 36 8534 1.0000000000 2 2 1131.4100000000 100.0000000000 30 100 85.3000000000 False False 57 62 59 54 63 67 62 98 270 85 111 58 72 86 57 91 66 63 93 86 55 69 80 75 73 65 133 122 73 154 11618 1140.8400000000 151 11618 5 5 1140.0700000000 1141.3800000000 1.3100000000 38 106 1.0000000000 11 43 1140.7500000000 723.5359174226 5 100 2990.6000000000 False False 3567 2563 3004 787 5032 11619 1145.5000000000 151 11619 22 19 1144.2900000000 1146.3100000000 2.0200000000 40 10746 1.0000000000 1 1 1145.5000000000 62.7894736842 19 67 62.7894736842 False False 67 60 51 58 61 63 65 66 61 69 52 57 89 58 69 63 53 75 56 11620 1170.0200000000 151 11620 26 20 1168.5700000000 1170.9700000000 2.4000000000 46 7355 0.2000000000 10 10 1169.9600000000 100.0000000000 20 83 76.0000000000 False False 60 65 56 59 63 62 64 81 107 65 69 106 93 128 112 79 52 65 63 71 11621 1188.5700000000 151 11621 102 88 1185.6900000000 1189.7100000000 4.0200000000 51 10745 1.0000000000 1 1 1188.5700000000 135.9659090909 88 100 135.9659090909 False False 114 106 66 94 169 160 210 146 113 208 52 138 147 92 141 165 243 118 170 104 61 165 101 160 85 219 157 290 175 110 160 164 117 136 116 125 86 68 171 107 89 110 103 171 112 62 131 93 160 103 178 258 193 146 152 96 82 137 197 103 102 106 141 122 123 192 130 83 70 136 126 169 100 144 125 134 201 87 99 175 140 231 118 117 73 234 115 167 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 11622 1197.5200000000 151 11622 78 78 1196.8700000000 1198.8300000000 1.9600000000 53 139 0.7619047619 19 21 1197.5900000000 203.5418543286 78 100 785.6538461538 False False 1009 1155 1071 188 137 2217 1318 1580 388 151 181 1180 300 933 537 137 261 1089 779 1357 607 1594 416 489 500 628 1701 472 687 909 930 603 1521 1169 716 1294 233 724 569 552 454 1018 1537 152 179 668 294 360 1249 806 996 267 966 331 682 605 780 1063 144 1259 355 1283 968 1842 976 661 410 1654 1113 2057 613 192 674 409 670 157 194 961 11623 1206.1000000000 151 11623 7 6 1205.6000000000 1206.6100000000 1.0100000000 56 10744 1.0000000000 1 1 1206.1000000000 63.8333333333 6 20 63.8333333333 False False 90 68 50 64 54 57 11624 1236.7600000000 151 11624 55 45 1236.0400000000 1237.6900000000 1.6500000000 67 10743 1.0000000000 1 1 1236.7600000000 69.6444444444 45 83 69.6444444444 False False 73 77 74 61 70 86 59 74 65 70 99 65 74 52 90 70 68 84 83 55 70 50 59 109 53 96 57 58 64 56 74 54 66 70 69 63 68 62 72 74 63 86 61 70 61 11625 1253.4300000000 151 11625 44 38 1252.8200000000 1254.2400000000 1.4200000000 71 197 0.5714285714 2 7 1253.5700000000 188.3710380693 38 100 122.8157894736 False False 96 86 58 75 166 204 123 63 96 132 166 96 106 119 235 62 119 63 180 126 101 227 214 62 90 143 232 143 140 54 94 105 109 58 102 145 171 106 11626 1259.1900000000 151 11626 21 21 1258.5500000000 1259.6100000000 1.0600000000 72 5976 0.2941176470 17 17 1259.3400000000 155.2647243158 21 100 79.2380952380 False False 67 159 67 64 62 61 70 67 161 63 52 61 55 57 54 67 92 69 63 188 65 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 87daec85-6f71-4239-8d48-5590da42ce45 Phosphoric acid (3TMS) A129001 101 C9H27O4PSi3 10497-05-9 True False False 1 11627 1263.1400000000 151 11627 89 89 1262.7100000000 1263.9400000000 1.2300000000 73 5350 0.7368421052 12 38 1263.1300000000 1012.7531843618 89 100 2330.1235955056 False False 3522 1487 1676 928 1199 2804 1109 2369 2070 819 5241 1608 2033 3075 1768 950 1048 1321 2870 6722 2012 2033 2543 5748 2150 72 1157 6117 1476 787 1285 480 3865 2947 645 1539 2510 3421 2362 1529 4160 1796 1937 1706 2142 6139 6929 3373 2462 1605 1235 6381 3577 3373 1426 3280 724 972 2121 1182 557 1354 1161 1488 1052 1403 6251 1098 1986 1227 2226 2471 1890 575 2720 779 4829 800 710 3761 581 2252 2657 4306 5422 1554 3932 1627 895 11628 1302.2000000000 151 11628 7 5 1301.6200000000 1302.6800000000 1.0600000000 89 10742 1.0000000000 2 2 1302.1800000000 100.0000000000 5 100 114.2000000000 False False 199 64 118 71 119 11629 1309.8600000000 151 11629 78 70 1309.3400000000 1310.4800000000 1.1400000000 90 284 2.0000000000 1 1 1309.8600000000 112.3285714285 70 100 112.3285714285 False False 135 129 121 109 154 69 122 200 132 99 76 59 187 200 70 159 202 74 115 61 67 79 156 100 87 125 84 103 213 63 134 87 92 59 176 66 61 62 96 64 79 54 76 67 121 118 80 180 113 153 67 69 130 64 210 110 137 162 133 75 73 169 141 80 102 197 129 92 73 162 11630 1320.2400000000 151 11630 62 59 1319.8400000000 1320.6700000000 0.8300000000 95 10741 1.0000000000 1 1 1320.2400000000 104.7966101694 59 100 104.7966101694 False False 61 55 151 87 105 103 191 121 151 223 92 76 121 141 147 150 102 126 130 86 164 87 68 55 61 70 125 98 101 80 62 229 108 84 77 101 165 75 77 104 53 121 111 168 117 64 58 127 113 75 60 92 78 81 89 118 105 70 73 11631 1335.4900000000 151 11631 5 5 1335.2200000000 1335.6200000000 0.4000000000 103 9774 1.0000000000 2 2 1335.5200000000 100.0000000000 5 100 177.4000000000 False False 265 172 187 91 172 11632 1346.0700000000 151 11632 21 19 1345.2000000000 1346.5600000000 1.3600000000 110 6842 0.2857142857 7 7 1346.2000000000 100.0000000000 19 100 95.0526315789 False False 154 126 130 115 85 55 91 80 93 75 57 55 143 76 77 197 65 80 52 11633 1372.7100000000 151 11633 9 7 1371.5800000000 1373.4200000000 1.8400000000 118 10749 1.0000000000 1 1 1372.7100000000 64.5714285714 7 40 64.5714285714 False False 70 70 68 61 63 53 67 11634 1400.9000000000 151 11634 16 15 1400.1600000000 1401.1700000000 1.0100000000 128 10748 1.0000000000 1 1 1400.9000000000 66.0666666666 15 83 66.0666666666 False False 53 53 53 64 65 84 64 59 54 76 68 79 76 77 66 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 11635 1462.6900000000 151 11635 89 88 1462.2800000000 1464.1100000000 1.8300000000 150 549 0.8225806451 32 62 1462.7000000000 10870.1656394468 88 100 2520.7727272727 False False 446 1192 15014 5123 4932 18133 150 1172 16966 240 1262 3302 124 680 8054 180 3351 4198 234 514 2614 504 1042 1575 8425 169 1551 2108 90 4712 156 560 4805 77 3389 3480 287 529 1432 7673 1443 3709 330 4267 1685 1103 426 833 4233 2857 1925 165 191 1827 479 99 3536 2804 4070 348 7560 279 1418 109 5945 680 6221 12345 1513 960 482 468 104 959 153 462 156 252 699 111 1398 216 368 930 361 229 10537 138 11636 1477.2800000000 151 11636 88 88 1476.6100000000 1478.1700000000 1.5600000000 156 736 0.8803418803 31 117 1477.3100000000 2251.7046334223 88 100 5625.1704545454 False False 13178 7293 7095 3495 1492 14225 277 7087 10612 2462 4461 1696 1059 15479 1422 6580 6388 1730 3515 16186 7183 12530 4898 4534 2335 1516 4820 6970 381 5948 1489 7524 3973 3485 9421 4532 10923 6916 5275 2930 6655 1836 7867 3404 5242 2513 12305 5423 925 1815 8374 3984 3238 6844 3999 3841 2292 6802 2648 4535 4918 5789 6622 342 1466 17006 2149 10091 5669 9249 8881 10290 2535 10480 1583 12830 417 2449 15030 247 7540 3019 10563 3999 6154 2073 1515 4252 11637 1482.8000000000 151 11637 6 5 1482.4800000000 1483.5100000000 1.0300000000 158 812 15.0000000000 1 1 1482.8000000000 80.8000000000 5 100 80.8000000000 False False 94 72 63 75 100 11638 1509.1400000000 151 11638 11 11 1508.2800000000 1509.7300000000 1.4500000000 165 628 0.7500000000 9 12 1508.6500000000 260.6574735394 11 100 153.9090909090 False False 311 55 245 255 82 69 61 68 122 362 63 11639 1522.1600000000 151 11639 27 22 1521.5200000000 1524.7200000000 3.2000000000 170 735 7.0000000000 1 1 1522.1600000000 154.0000000000 22 100 154.0000000000 False False 71 65 62 805 59 372 55 77 328 60 60 77 69 81 51 63 67 266 533 55 60 52 11640 1528.2300000000 151 11640 83 73 1527.4800000000 1529.0100000000 1.5300000000 171 886 3.0000000000 1 1 1528.2300000000 130.3698630136 73 100 130.3698630136 False False 156 166 79 115 72 170 158 174 132 78 61 131 69 96 133 77 123 242 207 75 86 119 190 173 122 86 185 70 129 147 122 95 137 324 208 78 77 177 242 147 102 80 105 233 101 127 138 85 64 193 211 111 74 177 84 233 89 129 121 126 96 108 181 162 217 154 73 103 78 68 121 80 65 11641 1545.1200000000 151 11641 52 51 1544.7300000000 1545.6000000000 0.8700000000 179 891 0.3333333333 7 12 1545.2000000000 226.9130977357 51 100 99.7647058823 False False 124 119 64 56 76 96 296 68 80 72 63 64 126 98 60 52 66 265 89 136 100 109 56 72 68 59 99 77 95 71 61 64 65 71 64 61 87 147 99 104 92 94 57 207 201 99 310 122 73 52 82 11642 1554.1900000000 151 11642 55 50 1553.4300000000 1554.7500000000 1.3200000000 184 10747 1.0000000000 1 1 1554.1900000000 88.6400000000 50 100 88.6400000000 False False 85 88 67 88 98 68 81 167 108 77 77 59 120 74 74 80 61 128 103 72 127 78 77 167 52 64 85 66 64 139 129 98 95 80 64 98 75 65 73 61 98 62 54 130 90 80 89 72 116 109 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 11643 1568.0300000000 151 11643 32 30 1567.5800000000 1568.7300000000 1.1500000000 189 836 0.1351351351 23 37 1568.1200000000 248.6580006948 30 100 121.6000000000 False False 149 116 97 112 212 194 92 124 62 166 103 166 82 60 169 60 141 112 89 233 59 72 138 195 97 86 115 69 77 201 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 11644 1571.5100000000 151 11644 79 79 1570.2900000000 1571.9100000000 1.6200000000 191 1052 0.9019607843 42 51 1571.5100000000 169.1692687093 79 100 491.9493670886 False False 235 310 709 356 762 930 736 1303 603 482 378 756 182 676 97 375 1534 606 285 208 801 739 549 308 735 233 452 362 203 584 232 595 233 275 227 836 289 530 111 452 743 514 110 538 861 297 760 1333 1039 264 294 304 312 409 381 108 237 98 770 748 492 810 259 195 222 112 332 207 573 71 514 396 271 1066 326 328 111 1265 925 11645 1601.9600000000 151 11645 24 20 1600.8700000000 1602.7700000000 1.9000000000 206 935 0.2941176470 13 17 1601.8000000000 146.6312139903 20 100 128.6000000000 False False 130 108 110 171 88 126 183 90 203 54 210 129 207 92 183 73 157 56 106 96 11646 1612.7400000000 151 11646 58 52 1612.0700000000 1614.1000000000 2.0300000000 210 993 2.0000000000 1 3 1612.7400000000 124.6546152377 52 100 297.0769230769 False False 523 68 101 51 140 302 652 159 73 249 951 799 108 130 330 314 71 97 193 90 126 284 375 88 277 306 74 358 394 388 86 407 838 861 93 73 111 92 99 122 905 74 53 109 72 729 78 656 461 392 968 98 11647 1629.0000000000 151 11647 50 49 1628.3800000000 1629.9900000000 1.6100000000 220 1259 0.8400000000 53 125 1629.1000000000 2230.0319013812 49 100 2376.5918367346 False False 3444 70 729 603 4759 5390 2606 642 6654 5914 2125 108 533 6378 309 72 163 621 2576 242 1205 7807 4050 1474 212 7596 5131 4971 91 622 604 63 515 7653 448 91 1636 365 415 6038 289 118 332 4839 3042 2650 1302 8103 853 11648 1632.6000000000 151 11648 72 72 1631.9100000000 1633.8200000000 1.9100000000 221 7288 0.2857142857 1 7 1632.5600000000 180.1025012571 72 100 313.0277777777 False False 162 198 355 427 81 115 389 919 119 485 152 98 134 304 458 258 367 335 97 174 866 543 362 363 343 658 236 96 419 54 319 424 203 326 462 352 487 235 129 107 103 75 374 308 87 111 215 129 471 193 499 145 272 414 424 577 313 480 423 229 519 585 476 544 328 201 195 276 252 136 79 494 11649 1645.4000000000 151 11649 64 59 1644.8400000000 1646.0900000000 1.2500000000 228 1342 1.6666666666 1 3 1645.4000000000 547.3708011606 59 100 304.6101694915 False False 100 125 471 58 3267 184 181 472 98 82 268 261 96 84 109 92 348 738 164 110 963 113 161 298 103 66 69 228 241 79 480 151 174 58 732 223 239 184 146 76 743 59 823 57 79 63 58 110 78 719 91 1961 89 239 110 119 92 264 126 11650 1663.6700000000 151 11650 5 5 1663.4800000000 1663.7600000000 0.2800000000 236 1203 25.0000000000 1 1 1663.6700000000 507.0000000000 5 100 507.0000000000 False False 637 454 357 484 603 11651 1667.3000000000 151 11651 36 35 1666.1900000000 1669.3300000000 3.1400000000 236 1142 1.2857142857 5 14 1667.9800000000 583.6464556673 35 100 413.1428571428 False False 63 57 89 888 1177 82 63 429 89 113 122 802 1221 224 522 112 77 539 513 439 1431 1087 69 55 1001 333 1030 54 102 61 64 115 286 736 415 11652 1700.5500000000 151 11652 5 5 1700.4300000000 1700.8000000000 0.3700000000 248 1527 0.4285714285 5 21 1700.6400000000 114.1202659948 5 100 141.2000000000 False False 180 156 99 98 173 11653 1709.8800000000 151 11653 85 79 1709.4200000000 1711.1600000000 1.7400000000 251 1470 2.0000000000 1 1 1709.8800000000 174.0126582278 79 100 174.0126582278 False False 134 158 173 148 122 200 264 191 252 204 269 219 144 122 112 218 282 285 193 108 191 213 251 292 152 169 74 140 176 123 151 211 102 145 126 323 125 144 78 140 304 195 87 173 148 166 290 223 196 171 148 99 149 159 186 83 107 115 179 140 335 82 159 172 133 103 108 208 232 168 224 161 163 188 175 98 320 155 121 11654 1722.4800000000 151 11654 5 5 1722.0200000000 1722.5500000000 0.5300000000 256 1397 0.4000000000 34 75 1722.5800000000 409.4246353363 5 100 459.8000000000 False False 781 378 288 256 596 11655 1748.2000000000 151 11655 13 12 1747.3300000000 1749.4100000000 2.0800000000 265 10702 1.0000000000 1 1 1748.2000000000 69.9166666666 12 60 69.9166666666 False False 60 58 60 60 71 102 51 92 79 64 76 66 11656 1755.0700000000 151 11656 35 29 1754.1900000000 1755.4800000000 1.2900000000 269 1679 0.6666666666 3 6 1754.9900000000 229.8250461778 29 100 92.3448275862 False False 94 76 59 177 69 60 116 70 90 74 81 101 67 58 66 69 122 71 89 104 162 58 73 204 123 70 63 94 118 11657 1776.2300000000 151 11657 9 5 1775.0600000000 1776.6400000000 1.5800000000 276 1610 0.2222222222 8 18 1776.4800000000 253.9671441246 5 100 232.0000000000 False False 336 226 141 227 230 11658 1791.2500000000 151 11658 67 53 1790.2300000000 1793.9200000000 3.6900000000 280 2178 2.0000000000 6 23 1791.2200000000 3036.8594047244 53 100 3172.8867924528 False False 76 249 71 198 75 185 43579 152 72 111 75 120 103 79 27355 58 58 75 25946 62 78 52 101 58 85 52 83 245 160 59 73 89 61 78 89 51 162 60 111 74 203 85 58 66 61 67 24552 42017 56 64 211 113 90 11659 1804.6200000000 151 11659 88 88 1802.9000000000 1805.9700000000 3.0700000000 284 2051 0.8278688524 52 122 1804.6200000000 1507.6671980921 88 100 4817.5454545454 False False 9070 9073 3757 9885 1808 7280 930 3190 6026 1432 1641 7327 938 4761 1386 5558 11053 8784 1473 11521 9694 4857 4091 2045 3326 1085 1344 7705 1277 4046 946 7668 3997 4585 10994 4251 6853 2787 7766 3599 9854 1936 2998 4096 2527 1245 4604 3279 1588 7870 2992 1154 1366 9836 2697 4810 9703 10241 8194 4366 2228 3739 8970 811 1779 11921 1593 7238 9082 6986 5574 4107 2794 8107 754 9507 1589 1788 10310 567 8706 1220 7570 1440 2887 926 1399 5187 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11660 1813.6400000000 151 11660 83 83 1812.1000000000 1814.3700000000 2.2700000000 287 1851 0.5865384615 57 104 1813.6900000000 501.9880033885 83 100 3399.6746987951 False False 2611 1703 1715 5357 6291 3070 5297 3410 3272 3600 5858 3998 2731 5617 282 4118 5976 3884 4359 4887 2115 4165 3470 3532 3759 3769 5075 1240 2216 3732 168 5545 4539 1551 3936 1780 3830 2134 3954 1289 3957 3911 3685 2427 4324 5294 5955 3653 3740 3829 2303 5231 193 6341 4964 5187 243 793 974 2206 6472 5038 3971 5218 2007 1722 2683 1694 1881 75 2190 2638 5885 2801 5175 4268 3765 2570 4058 1426 3665 3745 181 11661 1817.1200000000 151 11661 22 22 1815.8400000000 1817.8200000000 1.9800000000 287 2014 12.0000000000 1 1 1817.1200000000 3246.7727272727 22 100 3246.7727272727 False False 4338 2708 5191 5276 3984 1903 2976 478 3796 1736 3608 1527 4434 2960 2343 3756 3719 3414 4522 4089 1749 2922 11662 1835.5800000000 151 11662 5 5 1835.5300000000 1835.8200000000 0.2900000000 294 1829 0.7282608695 43 92 1835.6200000000 386.2659696003 5 100 767.8000000000 False False 1512 611 502 195 1019 11663 1840.2400000000 151 11663 58 49 1839.2700000000 1841.1900000000 1.9200000000 296 2644 27.0000000000 1 1 1840.2400000000 259.5306122448 49 100 259.5306122448 False False 74 68 97 63 100 157 54 3531 113 95 59 78 84 72 83 61 157 1202 100 83 1099 87 94 132 60 231 119 79 62 153 51 134 96 78 62 100 165 69 76 97 476 66 59 2250 84 96 117 136 58 11664 1851.1100000000 151 11664 65 58 1850.0900000000 1851.8100000000 1.7200000000 301 2551 52.0000000000 1 1 1851.1100000000 481.1724137931 58 100 481.1724137931 False False 469 94 63 161 157 97 333 515 87 63 62 1511 866 69 239 96 707 367 470 89 239 2350 64 2096 343 86 2433 81 1647 54 1913 164 156 69 376 1746 916 78 109 65 72 79 65 1291 97 71 65 125 298 585 400 134 52 1159 402 70 1339 104 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 11665 1860.4300000000 151 11665 47 47 1859.8700000000 1861.1000000000 1.2300000000 304 2385 0.4844720496 79 161 1860.5200000000 1415.5589528499 47 100 524.4893617021 False False 410 74 132 121 426 61 457 60 61 1475 704 212 99 666 332 400 81 211 2250 1890 311 99 2223 1527 1865 127 119 335 1458 959 71 71 71 53 73 1134 66 71 272 457 467 77 989 329 1176 68 61 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 11666 1865.9100000000 151 11666 6 6 1865.6600000000 1866.6900000000 1.0300000000 305 2318 0.8727272727 41 110 1865.8400000000 964.4599627925 6 100 1398.6666666666 False False 61 2000 1662 991 1398 2280 11667 1872.6400000000 151 11667 5 5 1872.2300000000 1872.8700000000 0.6400000000 307 2283 23.0000000000 1 1 1872.6400000000 789.2000000000 5 100 789.2000000000 False False 956 706 559 682 1043 11668 1876.8300000000 151 11668 71 65 1874.0900000000 1877.6100000000 3.5200000000 308 3210 2.2500000000 1 8 1877.0800000000 792.6455344845 65 100 413.3384615384 False False 306 79 63 76 174 163 235 93 657 61 110 479 85 80 1130 716 175 172 539 396 457 68 66 259 2214 94 57 1915 260 109 2189 67 1618 1347 182 112 238 67 389 1320 587 136 121 97 86 141 78 1326 106 60 72 83 172 547 551 122 641 110 61 1036 383 125 1202 97 110 11669 1881.8400000000 151 11669 36 34 1881.1500000000 1882.4400000000 1.2900000000 311 3064 0.4814814814 44 81 1881.8200000000 784.0723809295 34 100 291.1764705882 False False 460 116 70 106 395 855 691 119 132 256 124 63 52 348 93 142 157 120 72 127 785 847 74 820 61 82 65 559 87 599 391 69 894 69 11670 1883.8800000000 151 11670 7 6 1883.6500000000 1884.6600000000 1.0100000000 311 3129 2.0000000000 1 1 1883.8800000000 135.0000000000 6 100 135.0000000000 False False 180 132 89 98 108 203 11671 1893.5600000000 151 11671 9 8 1893.3600000000 1894.0700000000 0.7100000000 313 3294 0.3181818181 7 44 1893.5600000000 174.1173811399 8 50 137.3750000000 False False 164 66 72 77 75 66 310 269 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 11672 1897.2400000000 151 11672 16 15 1897.0100000000 1897.5800000000 0.5700000000 314 3345 0.5263157894 35 38 1897.2500000000 177.4311503640 15 83 132.3333333333 False False 90 126 73 228 220 215 156 103 162 151 68 61 110 104 118 11673 1909.1000000000 151 11673 5 5 1908.7000000000 1909.7000000000 1.0000000000 315 3384 0.4444444444 29 36 1909.2200000000 179.6824115485 5 100 220.2000000000 False False 284 405 156 90 166 11674 1917.4600000000 151 11674 12 9 1916.8500000000 1917.9600000000 1.1100000000 316 2739 2.0000000000 1 1 1917.4600000000 118.7777777777 9 83 118.7777777777 False False 53 145 244 82 81 81 116 92 175 47a605f0-4187-47a8-b0ce-f9e7da1b0076 Ascorbic acid Acid (Hydroxy) M000001 101 L- C6H8O6 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 50-81-7 C00072 Ascorbate dffea5c8-41af-4927-a8c4-9e270f8f7106 Ascorbic acid (4TMS) A195002 101 C18H40O6Si4 True False False 1 11675 1937.5200000000 151 11675 13 12 1936.8900000000 1938.2200000000 1.3300000000 326 2834 0.5454545454 11 11 1937.1300000000 100.0000000000 12 83 159.2500000000 False False 132 254 306 159 228 82 171 77 128 210 72 92 11676 1940.1400000000 151 11676 82 81 1939.5100000000 1940.8400000000 1.3300000000 326 2842 1.1111111111 8 9 1940.1900000000 137.4675903462 81 100 695.0000000000 False False 238 208 180 701 539 425 705 910 297 231 856 869 603 340 706 70 177 1168 1523 455 197 319 1268 978 1666 231 1947 136 328 174 208 2008 325 1775 131 1050 183 3206 120 1534 166 1922 1725 1116 398 1345 692 627 2257 1263 1264 149 919 555 154 1576 111 202 372 773 336 643 188 145 585 222 173 488 291 663 200 419 300 184 978 275 928 182 1531 937 56 11677 1945.6300000000 151 11677 53 42 1944.0500000000 1947.1600000000 3.1100000000 327 3037 2.3333333333 3 3 1945.6300000000 103.7643452409 42 100 157.8571428571 False False 86 167 190 68 130 153 477 186 265 65 67 96 172 59 135 80 340 83 105 343 132 204 127 61 84 211 80 170 112 90 155 96 73 100 189 68 78 380 680 86 115 72 11678 1959.7700000000 151 11678 49 43 1958.8400000000 1960.4500000000 1.6100000000 332 5921 0.5000000000 5 6 1959.8000000000 253.4978381652 43 100 101.6279069767 False False 114 154 60 76 124 198 84 66 211 85 88 71 85 61 86 98 131 57 64 79 282 174 76 56 101 197 69 80 108 70 66 62 93 96 87 76 88 56 104 61 88 201 87 11679 1978.4600000000 151 11679 22 19 1977.6300000000 1979.4900000000 1.8600000000 336 3721 0.7500000000 1 4 1978.5300000000 121.9604562809 19 83 70.8421052631 False False 58 58 56 68 54 58 79 97 86 87 64 117 58 60 75 77 66 59 69 11680 1984.1200000000 151 11680 5 5 1983.9200000000 1984.2500000000 0.3300000000 338 3740 0.9551282051 99 156 1984.1200000000 534.1978514206 5 100 758.6000000000 False False 1029 746 460 476 1082 11681 1987.4100000000 151 11681 10 10 1986.8600000000 1988.0600000000 1.2000000000 338 3746 0.3750000000 16 16 1987.4100000000 102.7919511487 10 83 72.7000000000 False False 57 58 94 60 54 94 64 94 72 80 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 11682 1997.3800000000 151 11682 87 83 1996.6100000000 1998.2400000000 1.6300000000 341 3840 0.9240506329 74 79 1997.3400000000 119.1545396564 83 100 285.5662650602 False False 67 180 325 602 365 314 144 399 434 179 312 1111 322 124 252 240 825 308 205 511 206 403 414 341 115 390 364 113 132 96 290 299 269 279 54 156 173 643 72 262 91 168 486 270 122 373 358 544 527 241 247 137 206 492 537 782 62 117 68 104 360 353 276 101 346 150 162 222 137 314 129 219 153 205 488 154 316 261 124 78 116 488 328 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11683 2079.1600000000 151 11683 88 88 2078.4000000000 2080.4800000000 2.0800000000 374 3443 0.7272727272 50 99 2079.0900000000 458.3987230591 88 100 2211.7272727272 False False 1264 986 3248 1532 4762 6622 1578 2454 6273 5096 1777 2264 1273 1080 5897 486 1420 2225 2685 1801 1734 760 2426 1757 2237 4583 2747 1040 559 2557 4699 1664 2948 215 1417 2736 863 1944 748 4285 1082 1793 500 2537 3397 1523 912 1903 6469 1085 2862 2203 2668 1224 1519 347 1174 1504 1907 420 3083 939 1034 672 6404 1793 6064 4832 864 1532 1240 629 181 1555 1715 1302 2214 6199 2445 561 1194 1991 843 1379 461 2990 6553 292 11684 2091.4200000000 151 11684 16 12 2090.3200000000 2092.5100000000 2.1900000000 378 3596 1.0000000000 6 6 2091.5900000000 112.9018856167 12 80 106.3333333333 False False 231 64 63 132 72 118 75 74 61 69 253 64 11685 2098.3800000000 151 11685 5 5 2098.0300000000 2098.8300000000 0.8000000000 380 3651 11.0000000000 1 1 2098.3800000000 150.0000000000 5 100 150.0000000000 False False 148 154 98 109 241 11686 2136.3500000000 151 11686 39 37 2134.7200000000 2136.8700000000 2.1500000000 394 4416 1.6666666666 1 3 2136.4400000000 212.8964061119 37 100 106.0540540540 False False 98 136 87 61 142 107 123 113 104 61 154 69 78 60 52 156 98 105 80 234 118 108 143 104 95 88 106 74 84 79 118 207 144 122 83 62 71 11687 2142.3000000000 151 11687 72 72 2141.4400000000 2144.4600000000 3.0200000000 395 4300 0.9328859060 79 149 2142.3100000000 2455.5720998357 72 100 2190.8611111111 False False 504 3110 572 5119 404 1099 2410 1694 868 6559 840 431 895 4171 5660 1655 738 4285 253 1395 1626 6504 1504 2936 501 806 6223 5068 5120 332 767 3235 7154 4140 5325 164 5854 1736 933 275 2301 693 4064 1541 1500 1863 4051 1706 4100 4330 5030 509 375 3867 1030 728 789 1182 3429 560 129 275 1100 664 240 3321 1110 309 759 128 1814 1380 11688 2159.1400000000 151 11688 10 6 2157.2300000000 2159.7200000000 2.4900000000 400 10704 1.0000000000 1 1 2159.1400000000 85.8333333333 6 67 85.8333333333 False False 71 86 79 61 117 101 11689 2171.4200000000 151 11689 6 6 2171.2500000000 2171.7100000000 0.4600000000 401 4257 1.6666666666 3 3 2171.4800000000 100.0000000000 6 83 87.3333333333 False False 61 60 103 114 87 99 11690 2200.1400000000 151 11690 14 14 2199.3200000000 2201.7700000000 2.4500000000 411 10703 1.0000000000 1 1 2200.1400000000 65.3571428571 14 67 65.3571428571 False False 70 67 62 59 78 60 59 59 61 68 83 55 55 79 11691 2244.8400000000 151 11691 72 72 2244.2900000000 2245.6500000000 1.3600000000 427 3953 0.8695652173 54 92 2244.8500000000 2021.4336946737 72 100 536.9722222222 False False 273 366 351 1561 261 576 646 754 317 1379 380 216 501 870 1408 578 392 1050 158 752 452 781 473 757 146 236 668 1223 593 181 327 340 1222 419 619 106 692 578 359 111 615 295 1260 569 448 563 466 247 1278 1153 1707 204 100 341 411 368 283 499 371 383 150 108 192 443 326 757 393 213 286 57 608 496 11692 2290.3800000000 151 11692 128 65 2284.5100000000 2293.3500000000 8.8400000000 438 4067 0.9178082191 76 146 2286.2100000000 722.8981237118 65 100 2942.6923076923 False False 3193 2066 2924 2842 159 4358 4101 4909 2441 2200 3691 5472 4620 2510 1375 3588 2790 5535 92 5454 1674 63 600 5190 3190 3911 2078 2253 2129 6089 2823 4290 847 4901 5587 4746 1402 1950 2626 5864 5617 6431 2786 1051 2508 2365 3367 506 2550 4660 2336 1477 778 1459 1271 90 4106 146 1550 1907 5557 2067 4117 677 5363 11693 2301.7400000000 151 11693 18 15 2301.1600000000 2302.2800000000 1.1200000000 440 4647 0.3392857142 77 112 2301.7300000000 389.2045086419 15 100 194.4000000000 False False 101 202 363 168 83 67 72 63 345 438 139 125 270 59 421 11694 2304.3200000000 151 11694 6 6 2303.8600000000 2304.4900000000 0.6300000000 441 4705 0.5263157894 12 38 2304.2400000000 315.0801930233 6 100 248.6666666666 False False 380 243 181 64 212 412 11695 2359.5600000000 151 11695 64 59 2358.8000000000 2360.6900000000 1.8900000000 463 4766 2.0000000000 1 2 2359.4100000000 219.0151032048 59 100 98.1186440677 False False 127 62 111 80 73 90 87 64 117 155 69 78 115 129 168 147 101 118 167 81 93 84 71 86 110 82 116 140 68 103 126 84 51 100 149 255 63 62 69 97 95 108 91 55 64 81 104 73 71 94 59 63 125 58 123 57 168 76 76 11696 2369.2800000000 151 11696 5 5 2369.0600000000 2369.3500000000 0.2900000000 466 4738 0.7195121951 49 82 2369.3500000000 244.0114074663 5 100 383.8000000000 False False 521 328 248 144 678 11697 2408.9800000000 151 11697 5 5 2408.4200000000 2409.1400000000 0.7200000000 481 4531 0.8095238095 33 84 2409.0200000000 535.7770895953 5 100 901.8000000000 False False 1126 987 647 345 1404 11698 2414.5500000000 151 11698 5 5 2414.3500000000 2415.2900000000 0.9400000000 481 4581 19.0000000000 1 1 2414.5500000000 167.4000000000 5 100 167.4000000000 False False 240 104 114 86 293 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11699 2621.4000000000 151 11699 98 88 2619.2400000000 2625.0200000000 5.7800000000 531 5012 0.6558441558 72 154 2621.2200000000 1866.6360690603 88 100 5022.2272727272 False False 4788 4099 2484 6250 4748 6709 7287 6983 5804 857 7123 5408 6468 4985 6955 2807 3175 6912 7667 6576 5086 2649 8304 7355 8011 582 7527 2836 5006 3770 450 2202 8714 1215 5113 8198 2912 6622 2720 6187 5009 8450 1575 7905 6842 7863 2998 6556 5605 6042 6944 8300 8247 4439 5709 1802 8082 4334 6661 2123 2072 2292 3620 6832 7773 6760 7191 5327 2903 3801 3040 2266 797 3634 566 5521 7505 1209 5551 5247 4125 7350 2799 6959 1379 7908 6822 1677 11700 2668.4000000000 151 11700 8 8 2667.8700000000 2669.2700000000 1.4000000000 546 4939 4.0000000000 3 3 2668.1600000000 100.0000000000 8 100 81.6250000000 False False 63 76 65 63 75 80 132 99 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 11701 2716.6500000000 151 11701 5 5 2716.1600000000 2717.1000000000 0.9400000000 561 4902 0.8550724637 114 138 2716.5000000000 234.0226838293 5 100 238.8000000000 False False 233 165 194 98 504 11702 2721.8300000000 151 11702 13 13 2721.4100000000 2722.4100000000 1.0000000000 562 4843 41.0000000000 1 1 2721.8300000000 217.0000000000 13 100 217.0000000000 False False 52 492 71 314 55 239 67 80 146 59 62 320 864 11703 2800.6900000000 151 11703 5 5 2800.3400000000 2801.3700000000 1.0300000000 578 10705 1.0000000000 1 1 2800.6900000000 67.2000000000 5 33 67.2000000000 False False 61 57 59 104 55 11704 2833.1500000000 151 11704 5 5 2832.8900000000 2833.7100000000 0.8200000000 585 5158 0.8395061728 120 162 2833.0900000000 358.1097531150 5 100 551.6000000000 False False 517 321 415 266 1239 11705 2972.2300000000 151 11705 5 5 2971.8500000000 2972.5700000000 0.7200000000 613 10171 1.5000000000 2 2 2972.0000000000 100.0000000000 5 100 113.0000000000 False False 180 118 59 69 139 11706 3095.5900000000 151 11706 5 5 3095.0300000000 3095.9600000000 0.9300000000 641 5118 0.6363636363 16 55 3095.7300000000 554.9257271774 5 100 602.4000000000 False False 776 311 485 336 1104 11707 3345.3800000000 151 11707 16 15 3343.9000000000 3347.3000000000 3.4000000000 697 5137 0.6800000000 13 25 3345.6700000000 205.2324638390 15 100 146.7333333333 False False 60 230 100 74 117 52 59 131 66 119 143 79 101 783 87 11708 1018.9600000000 152 11708 384 94 1009.5900000000 1027.8600000000 18.2700000000 10 10707 1.0000000000 1 1 1018.9600000000 1282.3936170212 94 100 1282.3936170212 False False 1956 2893 1008 408 776 2154 496 1443 509 1662 395 1957 1869 438 538 368 471 659 379 2306 436 661 1160 452 2295 844 888 776 783 629 1401 237 1287 2950 630 2231 1100 1626 2534 1165 3253 1935 2926 1116 2280 1084 744 1146 147 2028 2015 519 1560 3472 475 1725 3287 1454 1759 674 586 456 2151 842 759 306 418 190 3074 287 608 1514 604 3217 1052 2194 1004 194 509 1840 498 1063 437 133 1887 712 2670 2614 862 286 386 2726 2666 1431 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 11709 1031.4400000000 152 11709 94 94 1031.1600000000 1031.7500000000 0.5900000000 15 5 0.9473684210 1 19 1031.4200000000 9642.9302830855 94 100 28438.2234042553 False False 30653 26626 36388 20459 29930 47155 39225 38097 44572 20275 18336 31242 27106 36890 20708 29794 35484 25917 31958 43678 37543 22834 26721 32474 34162 12426 18365 41708 32439 27406 27627 12818 21614 37679 22867 42225 41164 27706 25534 28915 52613 33820 31244 19027 26195 23518 13614 10886 20367 38986 25516 12785 16841 44711 38693 31842 27707 28750 26213 9456 21909 40476 36083 28577 20600 21526 37342 10143 30531 34907 48000 23100 9490 33682 24000 30542 20530 20619 22400 23610 12606 33773 40649 16312 36443 21420 34317 40761 32010 13337 17067 44408 28477 22042 11710 1044.1800000000 152 11710 7 6 1043.4200000000 1044.8200000000 1.4000000000 20 10706 1.0000000000 1 1 1044.1800000000 66.6666666666 6 20 66.6666666666 False False 61 61 70 66 69 73 11711 1060.7000000000 152 11711 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 37 46 1060.6400000000 322.0605495734 5 100 1127.2000000000 False False 1068 1029 1177 842 1520 11712 1136.0600000000 152 11712 15 13 1135.1500000000 1137.2300000000 2.0800000000 36 10712 1.0000000000 1 1 1136.0600000000 80.1538461538 13 33 80.1538461538 False False 83 74 79 83 77 66 91 69 85 74 65 74 122 11713 1140.8400000000 152 11713 5 5 1140.1700000000 1141.4300000000 1.2600000000 38 106 1.0000000000 1 43 1140.7500000000 23231.1594798949 5 100 95705.2000000000 False False 114349 80232 95517 26114 162314 11714 1145.8000000000 152 11714 84 84 1142.9500000000 1149.3700000000 6.4200000000 40 10714 1.0000000000 1 2 1145.9200000000 371.4945979147 84 100 1035.9047619047 False False 738 714 668 713 873 1198 1516 1649 1294 743 1839 939 1449 659 1005 1327 1209 1694 1694 1343 542 1182 1478 1392 72 1920 778 674 791 585 1526 581 1014 1174 726 803 589 2209 1402 1050 593 960 1231 626 667 1360 871 703 1935 1661 1393 680 1000 652 801 1318 1052 747 560 715 1026 1134 1424 1834 922 698 602 684 612 880 564 694 835 1692 1276 852 866 1431 825 604 456 2081 1088 659 11715 1154.1000000000 152 11715 10 6 1152.3700000000 1155.5300000000 3.1600000000 41 10713 1.0000000000 1 1 1154.1000000000 165.5000000000 6 100 165.5000000000 False False 154 109 183 191 212 144 11716 1171.3100000000 152 11716 5 5 1170.2400000000 1171.7800000000 1.5400000000 46 10709 1.0000000000 1 1 1171.3100000000 360.2000000000 5 33 360.2000000000 False False 62 351 508 433 447 11717 1176.9000000000 152 11717 80 42 1172.6500000000 1180.6600000000 8.0100000000 49 10708 1.0000000000 1 1 1176.9000000000 193.8095238095 42 100 193.8095238095 False False 166 164 292 107 88 324 183 75 170 289 66 339 298 96 152 64 80 357 301 67 228 252 246 248 115 370 161 197 116 365 316 171 132 191 161 129 318 135 85 381 71 74 11718 1185.1500000000 152 11718 10 7 1184.3300000000 1185.8100000000 1.4800000000 51 10711 1.0000000000 1 1 1185.1500000000 145.0000000000 7 50 145.0000000000 False False 52 120 90 211 165 195 182 11719 1187.4800000000 152 11719 10 9 1186.7400000000 1189.0200000000 2.2800000000 51 10710 1.0000000000 1 1 1187.4800000000 82.8888888888 9 33 82.8888888888 False False 175 62 69 52 64 139 55 69 61 11720 1192.1100000000 152 11720 17 12 1190.0400000000 1193.9200000000 3.8800000000 52 10720 1.0000000000 1 1 1192.1100000000 114.0000000000 12 67 114.0000000000 False False 159 135 143 80 70 105 124 119 161 101 102 69 11721 1197.6800000000 152 11721 98 69 1195.0600000000 1201.1300000000 6.0700000000 53 10719 1.0000000000 1 1 1197.6800000000 150.2173913043 69 100 150.2173913043 False False 63 86 153 259 259 206 107 118 84 125 120 66 235 181 202 114 247 112 89 88 205 284 108 174 183 246 171 239 203 91 214 86 174 56 137 156 237 63 127 85 207 207 118 76 177 94 119 72 102 119 62 216 129 280 66 322 245 214 228 156 77 259 100 153 102 76 57 62 117 11722 1263.1000000000 152 11722 93 88 1262.6000000000 1263.9400000000 1.3400000000 73 5374 10.0000000000 2 2 1263.1300000000 100.0000000000 88 100 291.9318181818 False False 423 203 215 89 159 326 134 275 240 207 609 221 237 383 202 109 146 157 349 794 254 263 303 685 284 262 774 195 87 126 153 495 356 65 161 315 426 288 186 499 246 248 210 272 667 827 413 300 194 140 759 414 405 183 398 99 90 250 121 64 167 160 182 135 194 763 140 255 149 272 309 218 82 333 151 571 102 316 479 63 296 335 498 632 203 444 193 93 11723 1296.4000000000 152 11723 20 19 1295.9400000000 1297.0800000000 1.1400000000 85 311 0.3928571428 24 28 1296.2800000000 160.3861427581 19 100 139.8421052631 False False 185 216 146 89 156 149 172 114 212 115 146 137 79 192 146 152 118 56 77 11724 1335.6200000000 152 11724 7 5 1335.2500000000 1335.8000000000 0.5500000000 103 10716 1.0000000000 2 2 1335.6200000000 100.0000000000 5 100 188.4000000000 False False 268 150 193 111 220 11725 1349.4200000000 152 11725 5 5 1348.9500000000 1350.2300000000 1.2800000000 111 10715 1.0000000000 1 1 1349.4200000000 66.2000000000 5 33 66.2000000000 False False 66 61 85 57 62 11726 1373.2500000000 152 11726 7 7 1372.7300000000 1373.4900000000 0.7600000000 118 10718 1.0000000000 1 1 1373.2500000000 64.1428571428 7 33 64.1428571428 False False 57 69 61 62 71 71 58 11727 1452.5600000000 152 11727 40 36 1451.9900000000 1453.3000000000 1.3100000000 147 10717 1.0000000000 1 1 1452.5600000000 67.2500000000 36 83 67.2500000000 False False 67 66 56 82 67 79 62 58 62 62 59 74 75 57 70 84 69 77 76 55 60 59 97 99 59 62 54 60 52 65 71 64 53 55 79 75 11728 1462.8300000000 152 11728 63 60 1461.9800000000 1464.1100000000 2.1300000000 150 557 2.9285714285 8 14 1462.8600000000 1372.5473761790 60 100 437.6500000000 False False 59 148 1777 641 563 2257 134 2116 159 394 76 990 427 492 84 318 68 139 200 1029 202 224 572 73 606 408 425 64 144 926 181 449 531 234 132 55 131 518 359 245 205 65 447 282 467 869 64 182 752 58 721 1464 177 146 78 138 80 186 117 1211 11729 1477.2700000000 152 11729 87 86 1476.3400000000 1478.1600000000 1.8200000000 156 736 0.8803418803 83 117 1477.3100000000 322.5998392365 86 100 814.0232558139 False False 1851 1019 1002 499 217 1987 990 1453 364 619 263 128 2249 227 907 935 270 499 2171 905 1755 722 684 346 226 693 999 59 818 226 1089 572 489 1361 650 1474 981 729 389 975 243 1152 478 758 356 1758 794 146 263 1145 584 485 934 591 504 346 994 382 649 739 875 944 67 193 2250 328 1454 842 1305 1260 1387 363 1542 232 1813 86 289 2102 1090 432 1497 572 881 300 216 593 11730 1513.8700000000 152 11730 5 5 1513.5300000000 1514.0000000000 0.4700000000 166 660 0.7551020408 18 49 1513.8300000000 471.6043979392 5 100 1290.2000000000 False False 2396 2254 634 456 711 11731 1524.6800000000 152 11731 5 5 1524.5100000000 1525.0200000000 0.5100000000 170 10722 1.0000000000 1 1 1524.6800000000 306.4000000000 5 100 306.4000000000 False False 401 562 106 249 214 11732 1528.4500000000 152 11732 31 24 1527.3800000000 1529.3000000000 1.9200000000 171 856 0.1666666666 15 18 1528.4500000000 130.7209237151 24 83 74.0000000000 False False 78 65 72 56 66 55 81 72 68 66 85 61 128 60 59 82 75 87 67 92 57 98 76 70 11733 1548.7900000000 152 11733 19 16 1547.7800000000 1550.3800000000 2.6000000000 181 10721 1.0000000000 1 1 1548.7900000000 62.5625000000 16 50 62.5625000000 False False 63 71 64 74 60 61 55 61 58 64 60 71 59 60 62 58 11734 1571.5100000000 152 11734 42 40 1570.4500000000 1572.1600000000 1.7100000000 191 1103 7.0000000000 1 1 1571.5100000000 115.7750000000 40 100 115.7750000000 False False 100 101 102 87 148 347 55 85 106 63 185 80 116 95 63 173 102 64 214 76 72 91 92 105 80 86 158 131 60 193 81 62 81 147 82 334 63 118 130 103 11735 1613.2100000000 152 11735 28 22 1612.0200000000 1614.4000000000 2.3800000000 210 996 3.0000000000 1 1 1613.2100000000 92.7272727272 22 100 92.7272727272 False False 68 74 108 120 130 81 70 54 105 89 78 107 110 123 104 91 84 78 72 64 86 144 11736 1629.1800000000 152 11736 39 36 1628.0300000000 1629.9400000000 1.9100000000 220 1299 42.0000000000 1 2 1629.4200000000 160.0955157235 36 100 380.8055555555 False False 418 101 70 567 652 333 76 754 698 266 92 763 83 330 153 859 507 175 874 632 652 91 79 66 879 62 179 70 701 52 594 375 292 146 961 107 11737 1632.3300000000 152 11737 22 18 1631.6300000000 1633.0800000000 1.4500000000 221 6220 0.3333333333 6 6 1632.4600000000 100.0000000000 18 33 88.0000000000 False False 59 64 76 77 72 79 93 57 76 63 65 72 54 63 84 79 393 58 11738 1645.4000000000 152 11738 48 42 1644.5200000000 1646.0900000000 1.5700000000 228 1349 0.1754385964 23 57 1645.4500000000 380.2916507311 42 100 151.7142857142 False False 74 85 292 404 119 102 301 56 66 173 152 57 64 163 70 86 77 105 126 96 132 126 128 278 91 86 442 127 139 122 95 64 456 480 69 75 246 140 72 80 175 81 11739 1663.7600000000 152 11739 5 5 1663.3900000000 1663.9000000000 0.5100000000 236 1151 6.0000000000 8 8 1663.7300000000 100.0000000000 5 100 273.2000000000 False False 333 244 179 263 347 11740 1668.5400000000 152 11740 16 15 1667.5300000000 1669.4200000000 1.8900000000 236 1189 5.0000000000 2 2 1668.5700000000 100.0000000000 15 100 153.0000000000 False False 172 208 74 130 229 82 108 80 81 283 249 199 214 98 88 11741 1700.5400000000 152 11741 8 8 1700.3100000000 1700.7900000000 0.4800000000 248 1527 0.4285714285 3 21 1700.6400000000 160.5599687676 8 100 151.7500000000 False False 241 213 66 146 63 168 251 66 11742 1709.9600000000 152 11742 54 47 1709.0600000000 1711.1300000000 2.0700000000 251 10723 1.0000000000 1 1 1709.9600000000 86.9787234042 47 100 86.9787234042 False False 63 68 79 102 86 93 67 235 73 67 84 127 105 89 85 79 104 118 67 69 88 82 138 75 105 93 85 67 117 62 63 78 59 69 66 67 134 81 75 88 76 82 78 76 59 54 111 11743 1722.5000000000 152 11743 5 5 1722.2100000000 1722.7200000000 0.5100000000 256 1397 0.4000000000 12 75 1722.5800000000 843.6178474899 5 100 959.4000000000 False False 1692 736 609 505 1255 11744 1734.4200000000 152 11744 6 5 1733.6300000000 1734.5900000000 0.9600000000 259 1813 3.0000000000 1 1 1734.4200000000 121.8000000000 5 100 121.8000000000 False False 294 89 71 57 98 11745 1748.9900000000 152 11745 11 8 1748.3000000000 1749.5900000000 1.2900000000 265 10725 1.0000000000 1 1 1748.9900000000 79.6250000000 8 60 79.6250000000 False False 76 68 107 65 77 82 86 76 11746 1775.6000000000 152 11746 10 5 1774.6100000000 1776.5400000000 1.9300000000 276 1622 1.4285714285 4 7 1776.7300000000 100.0000000000 5 100 288.8000000000 False False 441 234 172 250 347 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 11747 1791.4200000000 152 11747 6 6 1790.8000000000 1792.0100000000 1.2100000000 280 2179 0.6533333333 2 75 1791.4600000000 5963.1570618958 6 100 94412.5000000000 False False 150551 93690 88469 64 83889 149812 11748 1799.8000000000 152 11748 50 48 1799.1800000000 1800.3600000000 1.1800000000 283 10724 1.0000000000 1 2 1799.8500000000 101.2877646672 48 100 78.8333333333 False False 56 64 99 67 69 78 68 78 70 67 68 116 72 62 68 83 85 72 73 95 56 84 70 107 82 61 108 102 77 119 95 102 68 58 66 55 78 72 66 63 62 79 94 155 74 58 97 66 11749 1804.5800000000 152 11749 89 88 1803.0100000000 1806.0800000000 3.0700000000 284 2051 0.8278688524 112 122 1804.6200000000 182.3057767153 88 100 587.4204545454 False False 1057 1084 429 1447 242 869 78 372 687 203 195 963 121 577 145 661 1354 1112 171 1336 1214 572 539 234 427 127 198 947 169 454 115 886 567 561 1260 485 837 331 912 487 1179 255 362 550 349 162 542 435 188 1007 430 135 185 1179 361 553 1179 1221 942 517 249 430 1118 88 183 1480 170 870 1125 841 707 489 310 965 106 1184 182 221 1282 58 1051 160 901 169 311 126 156 605 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11750 1813.8900000000 152 11750 106 80 1812.0200000000 1817.8200000000 5.8000000000 287 1851 0.5865384615 102 104 1813.6900000000 110.4747828879 80 100 765.2375000000 False False 528 337 352 1180 1387 646 1183 691 689 953 1165 923 568 1153 71 860 1263 861 883 993 442 825 772 681 59 797 798 1077 277 448 1163 1142 1066 330 948 362 782 428 901 250 977 858 771 483 862 1229 1302 796 790 850 489 1160 1228 1041 1158 61 165 209 464 1387 1100 777 1335 400 375 582 349 397 452 558 1239 591 1123 882 961 537 863 289 791 1104 11751 1835.6300000000 152 11751 5 5 1835.5700000000 1835.6800000000 0.1100000000 294 1829 0.7282608695 86 92 1835.6200000000 112.4249325508 5 100 220.4000000000 False False 428 179 123 69 303 11752 1840.6100000000 152 11752 7 7 1840.3300000000 1841.1900000000 0.8600000000 296 2595 2.2307692307 6 13 1840.3300000000 107.4887765313 7 100 281.7142857142 False False 758 251 236 76 107 471 73 11753 1851.1300000000 152 11753 34 33 1850.1800000000 1851.8600000000 1.6800000000 301 2495 0.4640000000 71 125 1851.0500000000 1228.0607669781 33 100 460.9696969696 False False 255 119 110 192 295 866 502 148 426 184 269 108 1444 1241 209 66 1441 955 1157 86 96 216 947 542 719 56 191 330 278 74 643 247 800 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 11754 1860.5800000000 152 11754 36 34 1859.8000000000 1860.9900000000 1.1900000000 304 2385 0.4844720496 81 161 1860.5200000000 1039.3502860696 34 100 501.2352941176 False False 274 51 98 108 335 299 1032 507 163 471 257 313 72 164 1594 1340 225 93 1554 1035 1328 108 77 229 1036 684 828 222 334 360 57 701 232 861 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 11755 1865.8400000000 152 11755 5 5 1865.7700000000 1865.9700000000 0.2000000000 305 2318 0.8727272727 95 110 1865.8400000000 232.4611092411 5 100 397.6000000000 False False 455 418 252 346 517 11756 1874.0800000000 152 11756 6 6 1873.7400000000 1874.8100000000 1.0700000000 308 3173 0.7380952380 32 42 1874.0400000000 272.0436496373 6 100 607.5000000000 False False 960 764 543 262 1062 54 11757 1877.0400000000 152 11757 42 38 1875.6300000000 1877.7000000000 2.0700000000 308 3169 1.7058823529 10 17 1876.9500000000 179.9867975510 38 100 337.3684210526 False False 173 108 144 113 224 257 618 380 92 93 291 161 230 82 1154 1043 141 1239 879 718 88 128 197 716 309 70 60 59 59 766 77 215 311 155 562 199 643 66 11758 1881.9000000000 152 11758 14 13 1881.3900000000 1882.4400000000 1.0500000000 311 3064 0.4814814814 78 81 1881.8200000000 168.3348733289 13 100 131.2307692307 False False 97 86 190 118 74 75 145 193 199 136 136 71 186 11759 1900.0000000000 152 11759 97 93 1898.8100000000 1900.5200000000 1.7100000000 314 5494 2.0000000000 1 1 1900.0000000000 152.7204301075 93 100 152.7204301075 False False 170 166 116 126 105 192 206 210 227 143 113 205 135 228 124 187 229 170 244 218 171 131 201 182 208 110 160 185 126 68 199 111 103 153 69 157 78 132 165 117 98 209 71 152 165 215 147 88 161 133 104 128 194 112 221 140 152 89 99 124 203 142 132 118 144 173 113 114 182 251 144 106 158 112 117 146 160 104 116 179 148 195 220 188 139 173 203 109 113 104 247 158 150 11760 1909.2200000000 152 11760 5 5 1908.4700000000 1909.5800000000 1.1100000000 315 3399 1.0000000000 2 2 1908.4200000000 100.0000000000 5 100 78.4000000000 False False 83 125 63 60 61 11761 1917.5700000000 152 11761 9 9 1916.9500000000 1918.5600000000 1.6100000000 316 10726 1.0000000000 1 1 1917.5700000000 145.8888888888 9 100 145.8888888888 False False 348 99 262 134 63 62 66 114 165 11762 1940.2600000000 152 11762 62 59 1939.2500000000 1940.7600000000 1.5100000000 326 2904 1.3333333333 1 3 1940.3400000000 189.8588659214 59 100 195.2033898305 False False 50 283 107 80 121 217 75 288 197 123 78 150 50 291 352 88 84 268 231 353 426 60 83 58 489 82 368 227 684 280 406 321 232 53 289 123 116 421 270 299 189 161 294 70 185 55 161 115 56 95 52 130 114 62 194 59 201 337 214 11763 1944.0300000000 152 11763 5 5 1943.8100000000 1944.3900000000 0.5800000000 327 3046 5.0000000000 1 1 1944.0300000000 97.2000000000 5 100 97.2000000000 False False 117 76 79 75 139 11764 1984.1200000000 152 11764 5 5 1983.9300000000 1984.6100000000 0.6800000000 338 3783 9.7500000000 4 4 1984.1500000000 100.0000000000 5 100 127.6000000000 False False 173 136 64 91 174 11765 1997.3900000000 152 11765 28 24 1996.7300000000 1998.2100000000 1.4800000000 341 3839 0.1666666666 36 60 1997.3800000000 161.5518734719 24 100 79.5833333333 False False 97 80 61 134 51 122 97 69 59 64 72 103 61 98 94 68 88 66 97 77 72 54 68 58 11766 2079.0400000000 152 11766 89 86 2078.2300000000 2080.4400000000 2.2100000000 374 3546 44.0000000000 1 1 2079.0400000000 529.9418604651 86 100 529.9418604651 False False 251 194 1063 278 1536 2230 311 474 2082 905 349 378 238 221 1847 101 285 452 492 356 382 130 474 346 416 855 446 205 126 762 940 320 508 295 557 173 373 126 756 207 402 88 465 650 300 194 341 2159 227 525 451 566 240 304 96 177 276 359 85 883 196 218 135 2058 330 2000 1596 163 285 226 118 287 319 266 428 1139 496 121 205 421 147 257 85 594 2129 128 11767 2091.7200000000 152 11767 5 5 2091.0000000000 2092.0400000000 1.0400000000 378 3581 3.0000000000 1 4 2091.6800000000 100.0000000000 5 80 151.0000000000 False False 241 121 103 50 240 11768 2136.2900000000 152 11768 11 10 2135.6000000000 2137.1100000000 1.5100000000 394 4445 2.3333333333 3 3 2136.1700000000 100.0000000000 10 83 65.0000000000 False False 68 56 58 60 69 92 58 60 66 63 11769 2142.3300000000 152 11769 71 70 2141.3200000000 2144.3400000000 3.0200000000 395 4300 0.9328859060 118 149 2142.3100000000 961.0669977197 70 100 890.8285714285 False False 176 1178 214 1969 161 401 975 655 327 2531 315 184 351 1590 2307 629 287 1734 70 548 637 2653 558 1126 223 312 2505 2091 1992 133 328 1265 2982 1625 2106 67 2333 678 397 90 941 278 1598 587 570 708 1631 667 1612 1730 2003 225 165 1559 428 285 315 457 1364 208 108 446 242 103 1344 417 122 288 714 540 11770 2181.1500000000 152 11770 18 18 2180.5900000000 2182.0600000000 1.4700000000 402 4504 0.2941176470 9 17 2181.1900000000 134.7823014252 18 100 87.5555555555 False False 76 101 70 56 88 89 74 62 152 64 91 101 72 110 75 101 75 119 11771 2200.0000000000 152 11771 100 94 2199.3300000000 2200.5700000000 1.2400000000 411 5547 26.0000000000 1 1 2200.0000000000 273.2021276595 94 100 273.2021276595 False False 268 294 141 204 132 430 335 343 419 290 205 479 225 385 216 332 439 306 491 434 368 344 274 272 338 189 263 361 206 138 334 179 162 286 111 282 256 202 245 221 459 424 219 242 265 411 221 130 274 294 210 91 211 322 392 457 324 209 193 90 238 331 285 231 190 294 312 91 175 339 445 289 163 273 210 220 234 291 115 233 191 319 299 401 380 216 267 287 193 194 180 535 259 164 11772 2244.8400000000 152 11772 56 49 2243.5800000000 2246.2600000000 2.6800000000 427 3955 1.5000000000 6 8 2244.8200000000 311.6664691218 49 100 118.7959183673 False False 52 66 277 104 111 149 222 96 165 242 101 196 153 64 111 77 93 116 166 93 86 64 203 67 121 106 62 59 219 104 82 109 86 223 193 292 64 76 58 85 81 74 73 116 69 122 89 95 89 11773 2286.1600000000 152 11773 62 62 2284.7400000000 2288.9600000000 4.2200000000 438 4088 11.4545454545 1 11 2286.1900000000 3903.7167977922 62 100 14235.1612903226 False False 14172 8476 12543 12092 21112 18110 23487 10698 9121 16345 29920 21063 10505 5285 14987 12070 27413 29008 6847 2404 24061 13408 17825 8848 9987 8921 30671 11893 19581 3189 22869 30437 23322 5789 8525 11017 29106 29589 32404 12434 4190 10240 10418 14576 79 1916 10976 20729 9793 5975 2953 5837 5087 18263 56 6246 8197 28218 8693 18857 2683 29064 11774 2291.1600000000 152 11774 61 61 2290.6300000000 2293.2100000000 2.5800000000 438 4062 0.8023255813 12 86 2291.2600000000 10148.4745790241 61 100 3097.8852459016 False False 2966 1157 1714 1735 195 3472 2440 6295 1441 1173 2114 13616 4628 1357 696 2117 1569 4610 6386 846 366 3634 1806 2845 1912 1354 1297 8041 1642 2955 504 3425 7437 3874 771 1140 1428 6310 11592 14690 1631 591 1355 1485 1877 260 1479 5115 1343 825 402 754 637 3832 831 1114 8085 1789 2886 427 14703 11775 2301.6800000000 152 11775 10 9 2301.1200000000 2302.2800000000 1.1600000000 440 4647 0.3392857142 101 112 2301.7300000000 172.1485643189 9 100 120.4444444444 False False 88 159 65 148 189 66 66 97 206 11776 2352.2000000000 152 11776 16 15 2351.4500000000 2352.9300000000 1.4800000000 462 10515 1.0000000000 1 1 2352.2000000000 75.8666666666 15 67 75.8666666666 False False 69 85 72 87 84 73 105 70 78 62 81 81 62 65 64 11777 2408.8800000000 152 11777 6 5 2408.2800000000 2409.2800000000 1.0000000000 481 10516 1.0000000000 1 1 2408.8800000000 183.6000000000 5 100 183.6000000000 False False 131 211 117 167 292 11778 2458.1000000000 152 11778 5 5 2457.3400000000 2458.3700000000 1.0300000000 492 5594 2.0000000000 1 1 2458.1000000000 197.8000000000 5 100 197.8000000000 False False 159 192 171 123 344 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11779 2621.2100000000 152 11779 90 88 2619.0200000000 2622.9600000000 3.9400000000 531 5012 0.6558441558 139 154 2621.2200000000 338.9674140007 88 100 905.8295454545 False False 834 779 458 982 852 1327 1297 1283 1045 176 1360 927 1125 912 1185 511 580 1334 1488 1221 983 488 1385 1330 1440 140 1313 506 831 733 86 418 1373 270 926 1521 468 1185 513 1314 911 1399 306 1346 1065 1550 543 1195 968 1315 1067 1551 1522 786 953 343 1394 715 1225 370 401 414 673 1314 1431 1195 1297 966 516 640 574 410 134 651 110 990 1394 215 942 924 692 1321 512 1163 247 1616 1233 315 11780 2624.6000000000 152 11780 8 8 2623.9800000000 2625.0200000000 1.0400000000 532 10514 1.0000000000 1 1 2624.6000000000 930.0000000000 8 83 930.0000000000 False False 692 446 1271 1113 829 1192 846 1051 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 11781 2716.6500000000 152 11781 5 5 2716.0200000000 2716.9600000000 0.9400000000 561 4902 0.8550724637 129 138 2716.5000000000 162.7642306228 5 100 163.2000000000 False False 152 104 153 74 333 11782 2800.0000000000 152 11782 95 93 2799.4300000000 2800.9100000000 1.4800000000 578 5706 19.5000000000 2 2 2799.9300000000 100.0000000000 93 100 211.2258064516 False False 210 194 128 177 380 327 308 312 312 110 399 148 325 214 288 272 189 293 316 292 182 291 247 188 203 161 305 89 81 318 174 133 159 62 223 141 134 163 155 370 334 183 195 227 376 163 146 187 166 160 84 179 317 259 390 219 142 199 117 179 202 150 184 98 236 172 100 204 264 337 233 108 209 150 172 175 191 80 171 165 257 257 339 334 202 211 150 130 143 114 340 208 163 11783 2833.1700000000 152 11783 6 5 2832.3800000000 2833.5200000000 1.1400000000 585 5171 24.2500000000 3 4 2833.1300000000 124.2452458242 5 100 207.4000000000 False False 199 150 144 113 431 11784 3095.9400000000 152 11784 5 5 3095.0300000000 3096.2400000000 1.2100000000 641 10513 1.0000000000 1 1 3095.9400000000 93.2000000000 5 100 93.2000000000 False False 112 57 89 71 137 11785 3200.0000000000 152 11785 91 80 3198.8000000000 3201.3500000000 2.5500000000 663 5648 3.0000000000 2 2 3200.0000000000 100.0000000000 80 100 148.1250000000 False False 214 63 60 339 113 120 162 290 292 122 127 150 148 132 110 146 266 215 159 256 194 159 203 209 266 90 101 71 86 166 54 83 96 331 294 66 112 107 310 128 64 97 60 74 81 141 186 180 334 92 74 154 103 132 189 91 75 93 82 115 196 165 153 59 128 94 93 114 77 209 91 239 283 144 126 66 70 310 142 64 11786 3600.0000000000 152 11786 67 54 3598.3800000000 3601.5500000000 3.1700000000 769 5663 0.1351351351 5 37 3600.0000000000 554.8937290595 54 83 160.7222222222 False False 224 479 112 76 73 405 198 108 185 109 65 73 167 197 144 237 238 297 213 208 112 137 81 375 228 59 93 71 424 112 76 98 170 120 412 70 99 110 247 64 63 92 89 76 75 56 87 159 68 177 274 123 232 142 11787 1013.8600000000 153 11787 118 85 1010.1000000000 1018.6300000000 8.5300000000 10 10512 1.0000000000 1 1 1013.8600000000 189.5647058823 85 100 189.5647058823 False False 244 395 151 64 111 317 70 321 85 223 235 244 80 86 57 92 101 65 292 71 78 183 63 315 119 116 183 92 92 183 146 355 98 303 178 204 360 180 419 209 367 122 298 144 88 171 296 263 82 202 462 73 202 420 188 247 79 94 65 285 140 104 64 380 89 210 92 429 152 310 133 69 250 78 190 64 257 83 337 323 108 69 352 329 173 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 11788 1031.4100000000 153 11788 94 94 1031.0700000000 1031.6600000000 0.5900000000 15 5 0.9473684210 3 19 1031.4200000000 1264.2942718204 94 100 3738.3297872340 False False 4112 3641 5028 2602 3885 5964 5382 5224 5777 2654 2452 4189 3451 5027 2740 3972 4674 3483 4216 5797 4704 2939 3483 4378 4362 1587 2396 5361 4314 3397 3554 1638 2868 4809 3031 5515 5355 3572 3295 3465 7087 4330 4097 2495 3273 3217 1795 1443 2722 5168 3419 1636 2180 6049 5235 4172 3610 3877 3478 1263 2847 5401 4624 3744 2704 2742 4866 1223 3915 4710 6592 2989 1263 4413 3145 4024 2707 2713 2814 3087 1676 4379 5307 2065 4736 2958 4520 5367 4269 1755 2222 6004 3834 2949 11789 1060.6400000000 153 11789 6 6 1059.7500000000 1060.9900000000 1.2400000000 21 36 12.0000000000 1 1 1060.6400000000 276.0000000000 6 100 276.0000000000 False False 89 251 321 323 216 456 11790 1130.8600000000 153 11790 6 5 1130.6100000000 1132.0100000000 1.4000000000 36 10511 1.0000000000 1 1 1130.8600000000 311.6000000000 5 100 311.6000000000 False False 174 781 239 219 145 11791 1140.7500000000 153 11791 5 5 1140.1700000000 1141.4300000000 1.2600000000 38 106 1.0000000000 4 43 1140.7500000000 3148.4727672199 5 100 12946.8000000000 False False 15481 10913 12974 3555 21811 11792 1146.1400000000 153 11792 106 83 1143.0800000000 1149.9400000000 6.8600000000 40 10510 1.0000000000 1 1 1146.1400000000 144.5180722891 83 100 144.5180722891 False False 103 105 98 71 114 158 206 210 185 119 252 131 216 122 131 211 191 228 236 218 72 153 217 203 268 99 79 105 64 196 74 157 179 86 98 87 274 199 146 58 131 161 80 99 187 98 94 248 229 184 109 124 86 106 182 142 84 95 101 147 145 194 279 132 81 73 202 80 104 62 68 137 216 175 138 113 178 117 79 51 309 145 111 11793 1178.0400000000 153 11793 10 10 1176.7200000000 1178.8000000000 2.0800000000 49 10509 1.0000000000 1 1 1178.0400000000 63.8000000000 10 67 63.8000000000 False False 59 51 59 84 60 76 67 69 51 62 11794 1197.9800000000 153 11794 21 17 1196.8800000000 1198.9200000000 2.0400000000 53 10508 1.0000000000 1 2 1197.9500000000 115.7309618063 17 83 73.5882352941 False False 117 56 64 68 81 90 61 56 60 84 57 73 85 63 54 64 118 11795 1250.9000000000 153 11795 15 11 1250.3700000000 1251.6300000000 1.2600000000 71 10361 1.0000000000 2 2 1251.1000000000 100.0000000000 11 67 99.6363636363 False False 127 87 90 157 75 76 127 58 86 52 161 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 87daec85-6f71-4239-8d48-5590da42ce45 Phosphoric acid (3TMS) A129001 101 C9H27O4PSi3 10497-05-9 True False False 1 11796 1263.1300000000 153 11796 87 87 1262.7100000000 1263.9400000000 1.2300000000 73 5350 0.7368421052 35 38 1263.1300000000 155.2666458204 87 100 364.6781609195 False False 566 245 295 131 188 427 169 337 333 121 801 285 329 478 254 138 182 207 413 1023 292 324 383 851 342 164 970 207 107 195 587 458 102 215 388 480 380 221 614 287 316 256 350 908 1084 513 387 253 153 992 531 504 230 516 117 126 314 167 85 207 188 222 175 220 942 191 323 176 330 374 299 91 410 117 756 117 144 607 86 328 408 647 820 239 611 277 131 11797 1299.3400000000 153 11797 17 13 1298.7300000000 1300.2400000000 1.5100000000 88 10507 1.0000000000 1 1 1299.3400000000 63.4615384615 13 33 63.4615384615 False False 52 57 66 66 57 78 58 72 68 55 65 64 67 11798 1335.6700000000 153 11798 5 5 1335.5900000000 1335.8000000000 0.2100000000 103 404 0.8923076923 23 65 1335.6200000000 734.5187600350 5 100 2081.0000000000 False False 3112 2077 1829 1174 2213 11799 1349.5600000000 153 11799 14 12 1349.0800000000 1350.0700000000 0.9900000000 111 6063 0.6666666666 2 6 1349.5600000000 105.2651805923 12 50 75.8333333333 False False 75 75 61 56 66 61 109 57 82 109 80 79 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 11800 1370.0800000000 153 11800 8 6 1369.6100000000 1370.4700000000 0.8600000000 118 5306 0.2631578947 16 19 1370.2100000000 100.0000000000 6 67 121.8333333333 False False 193 83 184 64 96 111 11801 1418.7700000000 153 11801 69 61 1417.9500000000 1419.3500000000 1.4000000000 135 10506 1.0000000000 1 1 1418.7700000000 76.1147540983 61 100 76.1147540983 False False 61 69 73 65 86 69 62 90 99 145 69 67 91 78 81 91 63 59 83 63 88 78 85 67 98 57 64 55 87 63 77 79 60 52 82 97 67 65 59 56 70 75 92 110 107 77 78 63 82 84 68 84 91 61 57 69 64 83 74 83 71 11802 1455.6400000000 153 11802 73 67 1455.1200000000 1456.2600000000 1.1400000000 149 10505 1.0000000000 1 1 1455.6400000000 93.8955223880 67 100 93.8955223880 False False 91 137 86 61 120 103 80 225 71 159 67 92 118 114 66 62 59 95 95 117 69 135 120 63 69 92 58 65 95 58 88 123 66 87 107 166 112 77 66 75 95 102 100 146 68 74 111 127 74 100 86 97 80 76 57 63 63 91 96 142 78 91 106 103 71 88 97 11803 1462.9200000000 153 11803 51 46 1462.2200000000 1464.1100000000 1.8900000000 150 553 3.5384615384 8 13 1462.9100000000 644.1199670240 46 100 308.1086956521 False False 82 968 380 303 1308 76 1067 108 241 595 234 321 163 102 584 102 140 344 334 237 249 74 523 102 251 284 122 87 304 195 136 99 262 149 273 518 123 422 409 793 85 75 77 94 63 715 11804 1477.3500000000 153 11804 85 84 1476.3400000000 1478.2600000000 1.9200000000 156 736 0.8803418803 102 117 1477.3100000000 167.7213360410 84 100 439.4642857142 False False 932 520 540 241 116 1085 534 813 193 316 140 69 1255 111 463 460 135 250 1070 538 974 372 354 183 103 344 514 436 110 597 307 260 715 317 807 525 377 192 490 105 585 250 416 112 918 417 99 130 639 309 279 504 290 283 178 525 182 375 389 471 492 99 1325 168 764 446 717 682 727 182 710 123 972 61 192 1092 578 214 771 317 444 162 127 336 11805 1499.9600000000 153 11805 12 11 1499.3300000000 1500.3000000000 0.9700000000 162 6496 0.5000000000 4 4 1500.0300000000 100.0000000000 11 50 67.6363636363 False False 53 77 68 56 62 81 76 55 57 86 73 11806 1502.5400000000 153 11806 14 13 1502.2000000000 1503.0900000000 0.8900000000 162 6500 4.5000000000 2 2 1502.5400000000 100.0000000000 13 100 149.6153846153 False False 154 138 189 160 99 60 147 113 148 326 83 183 145 11807 1513.9600000000 153 11807 5 5 1513.4400000000 1514.1000000000 0.6600000000 166 659 4.8571428571 3 7 1513.9000000000 182.0010722662 5 100 320.8000000000 False False 587 532 153 140 192 11808 1521.7700000000 153 11808 28 22 1520.9400000000 1522.6400000000 1.7000000000 170 10504 1.0000000000 1 1 1521.7700000000 74.9090909090 22 67 74.9090909090 False False 75 77 75 74 80 59 65 103 81 55 136 55 81 90 110 61 55 61 62 68 58 67 11809 1528.5500000000 153 11809 13 11 1527.7800000000 1529.0200000000 1.2400000000 171 856 0.1666666666 16 18 1528.4500000000 111.7106687358 11 50 71.6363636363 False False 55 86 68 63 63 117 75 61 69 61 70 11810 1571.4600000000 153 11810 32 29 1570.7500000000 1572.0700000000 1.3200000000 191 1080 8.0000000000 1 1 1571.4600000000 177.2413793103 29 100 177.2413793103 False False 96 68 89 78 108 897 62 76 64 128 105 75 457 67 520 75 68 62 114 92 83 71 65 400 60 880 94 103 83 11811 1601.6200000000 153 11811 27 22 1600.7900000000 1602.4100000000 1.6200000000 206 935 0.2941176470 10 17 1601.8000000000 206.4132549062 22 100 185.3181818181 False False 221 177 58 260 95 207 335 87 119 57 381 76 102 368 237 276 141 286 85 125 193 191 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 11812 1608.2000000000 153 11812 5 5 1607.7300000000 1608.4800000000 0.7500000000 208 915 0.7000000000 19 20 1608.3000000000 133.8256403552 5 100 290.8000000000 False False 411 582 211 132 118 11813 1614.0900000000 153 11813 28 21 1611.8000000000 1615.5400000000 3.7400000000 210 10503 1.0000000000 1 1 1614.0900000000 85.0476190476 21 83 85.0476190476 False False 59 55 68 83 62 73 60 114 97 55 79 108 86 207 70 151 65 68 50 63 113 11814 1629.3100000000 153 11814 35 34 1628.3900000000 1630.0500000000 1.6600000000 220 1261 9.0000000000 9 11 1629.3100000000 228.4747248718 34 100 325.6470588235 False False 383 82 59 449 525 255 617 562 219 50 627 73 236 114 747 406 135 735 503 503 65 70 58 698 57 158 59 566 481 304 267 123 801 85 11815 1645.5300000000 153 11815 53 45 1644.5200000000 1646.2200000000 1.7000000000 228 1349 0.1754385964 26 57 1645.4500000000 426.5840593966 45 100 143.5111111111 False False 69 87 328 143 124 344 65 65 183 178 66 53 87 59 220 101 82 97 100 180 69 138 125 303 88 109 446 135 134 138 76 132 466 530 61 82 60 60 63 68 158 63 68 179 76 11816 1657.3300000000 153 11816 5 5 1657.0000000000 1657.7400000000 0.7400000000 233 10501 1.0000000000 1 1 1657.3300000000 107.2000000000 5 100 107.2000000000 False False 136 82 93 76 149 11817 1663.7200000000 153 11817 6 5 1663.5000000000 1663.9700000000 0.4700000000 236 10502 0.6666666666 3 3 1663.7600000000 100.0000000000 5 100 120.8000000000 False False 144 111 89 139 121 11818 1667.2500000000 153 11818 41 39 1666.4600000000 1669.6500000000 3.1900000000 236 1164 3.0000000000 4 7 1667.2500000000 540.6987936019 39 100 622.1538461538 False False 89 69 82 1397 1899 111 90 791 116 169 218 1309 2016 391 94 834 159 102 1047 748 60 751 1946 2124 169 82 2028 561 1759 76 158 116 120 168 77 73 482 1032 751 11819 1700.6400000000 153 11819 8 6 1700.1900000000 1701.2400000000 1.0500000000 248 1527 0.4285714285 16 21 1700.6400000000 107.5851912940 6 100 116.5000000000 False False 156 134 95 100 155 59 11820 1709.8100000000 153 11820 80 75 1709.3900000000 1710.3100000000 0.9200000000 251 1476 1.6666666666 3 3 1709.8100000000 100.0000000000 75 100 136.5600000000 False False 101 139 142 117 109 160 205 160 222 169 214 168 74 99 89 157 253 207 154 73 137 165 198 216 123 120 96 137 61 100 181 73 86 99 250 88 79 111 243 151 149 89 137 242 195 144 129 103 53 121 115 165 85 69 103 124 142 233 153 115 102 70 68 136 180 136 180 96 100 154 76 107 227 131 87 11821 1722.4500000000 153 11821 5 5 1722.2800000000 1722.6200000000 0.3400000000 256 1397 0.4000000000 36 75 1722.5800000000 366.2389701863 5 100 420.2000000000 False False 747 325 240 229 560 11822 1734.4900000000 153 11822 5 5 1734.1800000000 1734.6400000000 0.4600000000 259 1806 0.3157894736 17 19 1734.4200000000 129.5189467430 5 100 199.4000000000 False False 454 159 112 69 203 11823 1749.5100000000 153 11823 17 14 1748.2500000000 1751.1200000000 2.8700000000 265 10500 1.0000000000 1 1 1749.5100000000 93.9285714285 14 100 93.9285714285 False False 59 140 146 92 92 60 62 55 77 82 63 174 64 149 11824 1755.1200000000 153 11824 47 43 1754.1100000000 1755.6700000000 1.5600000000 269 10499 1.0000000000 1 1 1755.1200000000 84.7209302325 43 100 84.7209302325 False False 94 75 137 83 74 72 61 94 69 61 68 73 73 85 107 56 108 85 59 78 95 97 130 62 74 77 83 136 61 68 55 77 62 52 61 187 83 111 96 80 126 57 101 11825 1774.7600000000 153 11825 5 5 1774.6500000000 1774.9500000000 0.3000000000 276 1614 0.5483870967 24 31 1775.0500000000 193.6289709577 5 100 449.2000000000 False False 586 306 302 426 626 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 11826 1792.1100000000 153 11826 10 10 1791.2900000000 1793.4900000000 2.2000000000 280 2179 0.6533333333 9 75 1791.4600000000 9927.0270694193 10 100 17333.8000000000 False False 45607 59 57 28848 26449 82 73 25892 46204 67 11827 1799.9000000000 153 11827 94 94 1799.6100000000 1800.3200000000 0.7100000000 283 5784 1.0000000000 3 3 1799.9000000000 100.0000000000 94 100 153.6489361702 False False 109 128 122 110 97 212 235 201 214 228 196 176 152 209 125 201 191 144 298 166 181 95 164 184 168 140 202 202 97 100 143 179 113 121 66 121 121 106 129 86 224 191 128 89 152 281 199 147 155 140 109 103 131 200 198 249 175 135 124 102 53 163 121 154 80 148 144 80 126 212 236 121 123 110 92 109 104 181 97 122 228 138 192 377 168 148 123 182 118 147 102 227 139 114 11828 1804.7000000000 153 11828 84 84 1803.6600000000 1806.0800000000 2.4200000000 284 2051 0.8278688524 117 122 1804.6200000000 135.4614251236 84 100 467.7619047619 False False 774 883 361 1153 175 691 50 304 505 110 131 785 97 435 134 472 1061 861 100 1079 896 465 418 200 299 134 719 115 341 57 686 425 423 1037 379 645 248 703 372 914 200 257 388 241 120 409 324 153 780 329 116 127 894 274 429 939 959 729 390 183 297 818 126 1154 118 693 856 637 522 369 192 729 914 136 146 1004 849 104 695 125 262 82 110 476 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11829 1813.8800000000 153 11829 112 86 1811.8800000000 1817.7500000000 5.8700000000 287 1851 0.5865384615 60 104 1813.6900000000 510.4045774125 86 100 3296.9302325581 False False 2406 1675 1644 5437 6211 2939 5583 3544 3175 100 3512 5464 4445 2536 5674 242 4118 5675 4092 4187 4905 2056 3899 3389 3827 120 3888 3565 5191 1164 2122 4097 172 5369 5203 1416 4421 1692 3750 2029 4035 1171 5056 4190 3612 2366 4305 5421 5996 3945 3873 3879 2200 4889 180 6103 4961 4983 223 741 964 2032 6512 5340 3869 5328 1965 1665 2551 1632 1804 84 2101 2580 5924 131 2706 5135 4136 4555 2554 3980 1351 3734 3680 160 11830 1825.1400000000 153 11830 6 6 1824.9600000000 1825.7300000000 0.7700000000 291 6443 0.5555555555 6 9 1825.0800000000 100.0000000000 6 20 87.3333333333 False False 64 51 132 129 61 87 11831 1835.6300000000 153 11831 5 5 1835.3500000000 1835.8000000000 0.4500000000 294 1829 0.7282608695 68 92 1835.6200000000 189.4665487161 5 100 376.8000000000 False False 740 309 257 92 486 11832 1840.9000000000 153 11832 6 6 1840.2200000000 1841.0700000000 0.8500000000 296 2590 0.6976744186 27 43 1840.8200000000 151.8763295406 6 100 531.5000000000 False False 1299 424 401 71 179 815 11833 1851.2800000000 153 11833 28 27 1850.6900000000 1851.9700000000 1.2800000000 301 2495 0.4640000000 96 125 1851.0500000000 613.7156097798 27 100 262.4074074074 False False 117 134 132 406 255 76 196 129 112 677 574 111 686 468 522 58 90 495 261 352 89 145 144 62 298 120 376 11834 1856.6700000000 153 11834 31 26 1856.0400000000 1857.0000000000 0.9600000000 303 10498 1.0000000000 1 1 1856.6700000000 75.6153846153 26 83 75.6153846153 False False 64 96 89 77 86 57 71 76 77 70 74 58 89 62 68 97 96 68 95 82 73 50 67 71 60 93 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 11835 1860.7100000000 153 11835 27 26 1860.1700000000 1861.1000000000 0.9300000000 304 2385 0.4844720496 125 161 1860.5200000000 475.4949236364 26 100 300.8461538461 False False 151 133 143 499 238 74 216 128 131 101 779 655 95 760 473 658 93 487 339 404 104 159 174 324 97 407 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 11836 1865.8400000000 153 11836 5 5 1865.6600000000 1865.8700000000 0.2100000000 305 2318 0.8727272727 39 110 1865.8400000000 843.9639395776 5 100 1459.8000000000 False False 1706 1523 857 1205 2008 11837 1872.3400000000 153 11837 5 5 1872.2200000000 1872.5300000000 0.3100000000 307 2301 13.0000000000 1 1 1872.3400000000 489.6000000000 5 100 489.6000000000 False False 637 363 337 438 673 11838 1876.9400000000 153 11838 38 35 1874.3900000000 1877.6100000000 3.2200000000 308 3210 2.2500000000 3 8 1877.0800000000 278.4179859801 35 100 231.7714285714 False False 102 66 96 193 86 179 215 215 77 178 74 166 84 704 635 93 748 529 466 236 82 77 140 423 195 55 435 54 190 175 170 349 121 117 387 11839 1881.8300000000 153 11839 41 37 1881.2100000000 1883.9900000000 2.7800000000 311 3064 0.4814814814 50 81 1881.8200000000 696.9295927641 37 100 253.7567567567 False False 377 112 219 89 342 51 69 779 573 111 118 248 125 101 113 74 285 100 137 50 92 125 105 67 122 692 725 54 59 736 158 481 219 533 321 67 760 11840 1900.0000000000 153 11840 94 94 1899.6700000000 1900.4000000000 0.7300000000 314 5485 0.9500000000 40 40 1900.0000000000 100.0000000000 94 100 321.3723404255 False False 323 315 245 269 213 424 426 489 487 478 294 471 297 485 260 352 479 345 557 439 367 258 349 364 427 226 256 394 245 183 382 252 236 310 158 325 304 254 332 202 370 416 230 272 344 429 272 186 289 336 215 151 270 422 455 471 350 317 238 163 275 377 295 340 219 333 324 173 250 397 522 290 216 311 222 250 271 319 184 311 382 333 394 525 402 212 334 352 230 236 208 454 337 263 11841 1932.4800000000 153 11841 24 22 1931.8800000000 1932.9900000000 1.1100000000 323 2990 2.0000000000 1 1 1932.4800000000 79.4090909090 22 67 79.4090909090 False False 76 147 66 59 70 66 66 72 85 65 87 67 101 63 98 61 67 96 86 93 85 71 11842 1937.2800000000 153 11842 16 16 1937.0200000000 1938.0200000000 1.0000000000 326 2896 1.0000000000 2 2 1937.0400000000 100.0000000000 16 100 197.6875000000 False False 254 325 351 171 255 90 99 73 444 209 138 102 90 269 178 115 11843 1940.2000000000 153 11843 83 82 1939.5300000000 1940.7500000000 1.2200000000 326 2897 12.0000000000 1 1 1940.2000000000 649.6341463414 82 100 649.6341463414 False False 211 213 197 820 536 395 630 1046 316 282 857 822 555 320 668 87 113 1073 1513 406 137 320 994 922 1569 299 1960 222 316 150 69 209 2059 357 1703 127 687 179 2956 176 1354 157 1777 1443 926 406 1283 690 439 1922 1092 1259 138 858 364 194 1529 97 176 355 858 360 597 209 183 537 199 179 449 77 275 651 279 422 262 284 1006 245 605 208 1550 905 11844 1946.7000000000 153 11844 19 19 1946.2200000000 1947.3000000000 1.0800000000 327 3004 0.2692307692 16 26 1946.5800000000 337.9215631515 19 100 145.8421052631 False False 220 203 354 62 221 128 72 58 275 153 58 271 146 110 74 86 56 75 149 11845 1959.6200000000 153 11845 10 10 1958.9000000000 1960.2100000000 1.3100000000 332 5921 0.5000000000 4 6 1959.8000000000 172.1745107727 10 80 117.6000000000 False False 215 108 142 66 72 177 114 88 78 116 11846 1978.4000000000 153 11846 35 29 1977.7700000000 1979.2100000000 1.4400000000 336 3714 0.4166666666 12 12 1978.4800000000 100.0000000000 29 100 82.2758620689 False False 65 62 61 76 80 86 82 103 78 67 109 77 102 94 166 72 89 94 79 61 69 91 86 78 69 80 67 92 51 11847 1984.1600000000 153 11847 5 5 1983.9300000000 1984.2500000000 0.3200000000 338 3740 0.9551282051 79 156 1984.1200000000 790.3351529490 5 100 1115.8000000000 False False 1507 1030 686 759 1597 11848 1986.9000000000 153 11848 7 6 1986.7800000000 1987.5300000000 0.7500000000 338 3796 2.0000000000 1 1 1986.9000000000 71.5000000000 6 67 71.5000000000 False False 100 78 57 74 52 68 11849 1997.3400000000 153 11849 33 30 1996.3400000000 1997.8500000000 1.5100000000 341 3839 0.1666666666 25 60 1997.3800000000 183.5849783718 30 100 83.6000000000 False False 95 78 86 169 63 136 58 99 52 82 66 67 55 55 65 124 73 100 68 107 86 92 81 100 74 65 88 74 80 70 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11850 2079.0800000000 153 11850 89 88 2078.2100000000 2080.6000000000 2.3900000000 374 3443 0.7272727272 58 99 2079.0900000000 338.8653321168 88 100 1681.6477272727 False False 918 696 2610 1056 3908 5328 1146 1813 5179 3865 1300 1658 918 806 4687 381 1002 1659 1862 1345 1296 598 1735 1315 1656 3503 2002 779 398 1924 3737 1197 2130 138 1117 1872 587 1424 592 3245 746 1316 355 1946 2405 1096 693 1435 5115 856 2016 1655 1934 883 1164 236 785 1084 1294 311 2477 706 768 479 5258 1403 5070 3971 630 1104 913 442 125 1135 1269 947 1657 4750 1809 410 820 1537 611 901 319 2250 5315 202 11851 2136.4100000000 153 11851 34 32 2135.2200000000 2136.9800000000 1.7600000000 394 4433 1.5000000000 5 6 2136.4100000000 119.1758423963 32 100 97.1250000000 False False 70 120 105 62 98 124 96 100 54 135 63 131 71 111 81 212 73 112 141 98 97 92 118 82 76 74 119 87 62 80 71 93 11852 2142.3000000000 153 11852 72 72 2141.5300000000 2144.5800000000 3.0500000000 395 4300 0.9328859060 88 149 2142.3100000000 2100.5329800404 72 100 1899.8472222222 False False 442 2688 464 4456 378 895 2094 1442 743 5618 710 375 754 3568 4797 1417 634 3678 157 1175 1362 5697 1301 2602 443 703 5476 4572 4301 278 681 2814 6592 3531 4661 141 5097 1485 843 214 2064 603 3544 1243 1227 1609 3688 1453 3535 3840 4317 439 334 3459 904 652 649 966 2890 452 102 225 955 562 207 2909 943 262 669 127 1569 1112 11853 2181.2000000000 153 11853 40 37 2180.5300000000 2181.8200000000 1.2900000000 402 4504 0.2941176470 3 17 2181.1900000000 231.8376948932 37 100 106.9459459459 False False 76 110 64 93 61 76 180 109 64 67 168 149 110 79 103 70 69 69 226 95 110 115 192 112 170 160 173 82 52 66 70 73 92 58 115 115 164 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 11854 2200.0000000000 153 11854 95 94 2199.5600000000 2200.7600000000 1.2000000000 411 5530 1.0000000000 40 47 2200.0000000000 191.6805561265 94 100 504.1170212765 False False 522 555 267 404 261 781 596 712 820 547 413 900 385 755 417 575 809 575 914 761 644 376 605 599 636 389 452 651 379 245 662 315 329 515 210 513 435 371 459 385 857 779 432 416 550 764 397 252 466 534 349 166 405 603 715 892 532 433 351 179 411 603 501 503 325 592 511 176 364 675 887 511 262 516 409 390 429 520 172 420 396 540 533 805 644 330 542 539 331 359 307 968 408 297 11855 2244.6700000000 153 11855 48 42 2242.7600000000 2245.8000000000 3.0400000000 427 3998 0.7777777777 5 9 2244.8900000000 182.5379936109 42 100 95.8095238095 False False 57 202 98 112 141 63 123 176 96 59 129 60 77 97 78 95 107 96 65 134 71 69 96 129 77 55 92 80 143 134 209 69 76 73 69 65 62 74 93 84 70 69 11856 2286.1700000000 153 11856 61 61 2284.7600000000 2288.8100000000 4.0500000000 438 4067 0.9178082191 9 146 2286.2100000000 5569.8160110255 61 100 27098.4590163934 False False 26075 16386 23153 23091 38457 33502 43857 20261 17617 30506 53689 38547 19614 9944 27853 22995 51472 54044 12936 4521 44553 24855 33930 16920 18704 16920 60384 22322 36727 5939 42202 57181 42505 11071 16036 20638 55839 55761 58767 23168 7882 19450 19139 27508 99 3610 20447 39362 18664 11263 5673 11033 9563 34197 11627 15681 52790 16432 35210 5068 55366 11857 2291.2100000000 153 11857 60 60 2290.5400000000 2293.3500000000 2.8100000000 438 4062 0.8023255813 11 86 2291.2600000000 13920.8318497727 60 100 4340.8833333333 False False 4039 1656 2295 2398 4866 3344 8727 2062 1610 2827 18817 6504 1899 928 2849 2219 6437 8821 1194 476 4966 2444 4013 2699 1943 1796 10865 2216 3946 634 4701 10262 5351 1061 1548 1947 8717 16031 20254 2345 789 1916 2013 2557 363 2037 7183 1855 1114 515 1039 840 5302 1110 1564 11470 2474 3939 547 20119 11858 2301.6800000000 153 11858 16 15 2301.0800000000 2302.2400000000 1.1600000000 440 4647 0.3392857142 78 112 2301.7300000000 391.9541159668 15 100 189.8666666666 False False 117 54 189 347 165 72 58 65 322 407 154 134 265 59 440 11859 2352.6300000000 153 11859 43 39 2351.6900000000 2354.3000000000 2.6100000000 462 10537 1.0000000000 1 2 2352.1500000000 189.4059933643 39 100 95.1538461538 False False 71 74 62 87 86 120 76 72 93 156 120 81 88 54 108 150 126 112 57 62 150 73 68 112 117 74 60 116 92 129 70 79 110 78 74 70 137 90 157 11860 2359.5600000000 153 11860 23 23 2359.0000000000 2359.9800000000 0.9800000000 463 4762 0.1764705882 17 34 2359.5400000000 132.3067170340 23 100 77.5652173913 False False 74 73 67 64 84 64 73 108 81 68 69 118 56 81 69 87 72 81 108 59 67 66 95 11861 2369.4900000000 153 11861 5 5 2369.2800000000 2369.8000000000 0.5200000000 466 4738 0.7195121951 57 82 2369.3500000000 200.3795232577 5 100 319.2000000000 False False 429 273 211 108 575 11862 2408.9800000000 153 11862 5 5 2408.4200000000 2409.0800000000 0.6600000000 481 4531 0.8095238095 39 84 2409.0200000000 425.3741101063 5 100 689.8000000000 False False 904 728 529 321 967 11863 2569.6700000000 153 11863 6 5 2568.5800000000 2570.3500000000 1.7700000000 524 10538 1.0000000000 1 1 2569.6700000000 66.8000000000 5 40 66.8000000000 False False 62 63 87 63 59 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11864 2621.2000000000 153 11864 88 88 2619.3100000000 2623.0400000000 3.7300000000 531 5012 0.6558441558 46 154 2621.2200000000 3058.9460500189 88 100 8333.3977272727 False False 7560 6578 3856 11301 7649 11937 12437 12211 9844 1309 12689 8940 10472 8571 11302 4595 5175 12205 14289 10847 8269 4213 13127 11926 12416 872 13085 4499 8119 5977 658 3569 14449 2068 8171 13970 4715 11304 4364 11528 7801 13448 2474 13607 10420 12821 4673 11073 9211 11521 11866 13813 13288 7322 9450 2833 13204 7399 10397 3499 3389 3774 5747 11006 13517 11686 11307 8401 4492 6241 4833 3583 1202 6022 899 9124 13344 1882 9331 8616 6673 11691 4428 11452 2198 13287 11393 2635 11865 2624.6000000000 153 11865 8 8 2623.9800000000 2624.8700000000 0.8900000000 532 10536 1.0000000000 1 1 2624.6000000000 8767.7500000000 8 83 8767.7500000000 False False 9283 4734 10988 9802 7933 9580 10480 7342 11866 2667.9200000000 153 11866 8 8 2667.2200000000 2668.1600000000 0.9400000000 546 4936 0.4166666666 43 60 2668.1800000000 176.7942742858 8 83 140.7500000000 False False 139 119 67 140 56 171 223 211 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 11867 2716.5000000000 153 11867 5 5 2716.3100000000 2716.7900000000 0.4800000000 561 4902 0.8550724637 90 138 2716.5000000000 365.0046745607 5 100 364.4000000000 False False 356 228 300 180 758 11868 2721.9700000000 153 11868 27 25 2721.0400000000 2722.5500000000 1.5100000000 562 4828 0.5172413793 29 87 2722.0400000000 816.6983040684 25 100 246.7600000000 False False 89 64 59 929 51 99 67 100 617 93 532 113 86 172 80 226 115 76 67 95 64 57 640 1626 52 11869 2733.5400000000 153 11869 6 6 2733.1600000000 2733.6900000000 0.5300000000 565 4816 3.5000000000 2 2 2733.5100000000 100.0000000000 6 67 84.6666666666 False False 63 108 58 95 100 84 11870 2800.0000000000 153 11870 94 94 2799.5200000000 2800.9200000000 1.4000000000 578 5699 0.9534883720 36 43 2800.0000000000 163.9883501768 94 100 401.5531914893 False False 450 349 219 309 113 633 650 598 615 598 218 744 300 592 385 509 497 410 678 659 559 347 559 422 371 380 325 560 176 164 632 262 263 319 143 432 290 232 351 282 747 662 344 368 430 691 314 279 360 271 290 153 385 586 460 744 428 300 371 221 280 480 338 392 179 456 364 159 373 519 666 465 237 388 283 308 369 383 168 287 337 409 462 648 676 363 410 327 234 226 219 686 376 280 11871 2833.0900000000 153 11871 5 5 2832.8900000000 2833.3600000000 0.4700000000 585 5158 0.8395061728 103 162 2833.0900000000 497.6870382616 5 100 761.6000000000 False False 766 427 549 388 1678 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 11872 2866.4500000000 153 11872 6 5 2865.8400000000 2866.8800000000 1.0400000000 593 5203 0.7200000000 74 75 2866.2700000000 111.5544626264 5 100 136.4000000000 False False 134 72 91 70 315 11873 3200.0000000000 153 11873 100 92 3198.8000000000 3201.2900000000 2.4900000000 663 5653 16.0000000000 1 1 3200.0000000000 260.6521739130 92 100 260.6521739130 False False 411 99 120 121 64 673 317 247 274 570 533 214 258 346 327 243 222 292 507 397 272 497 335 156 416 101 417 55 525 205 194 120 156 351 104 82 168 191 625 547 140 252 211 640 252 152 171 109 165 161 263 416 330 628 190 174 296 181 255 433 84 193 74 204 189 174 231 193 370 264 125 237 169 176 199 146 82 123 98 347 181 457 581 253 209 134 85 55 136 616 304 120 11874 3345.6000000000 153 11874 31 26 3344.1000000000 3347.9200000000 3.8200000000 697 5154 17.0000000000 1 1 3345.6000000000 145.3076923076 26 100 145.3076923076 False False 87 70 77 380 148 79 77 208 59 92 71 228 79 57 104 108 189 221 81 79 138 82 123 728 69 144 11875 3600.0000000000 153 11875 92 80 3598.9700000000 3601.1600000000 2.1900000000 769 5678 10.0000000000 1 1 3600.0000000000 250.0125000000 80 100 250.0125000000 False False 438 88 112 75 991 229 132 162 831 413 205 100 371 198 80 140 128 340 371 255 444 431 97 582 328 450 146 189 104 296 66 184 822 477 106 150 131 920 260 88 154 78 159 203 352 263 866 153 88 171 201 228 494 140 117 124 99 204 84 182 171 81 148 137 126 74 79 68 70 351 113 397 543 178 130 95 85 470 343 52 11876 990.4400000000 154 11876 62 53 987.8400000000 993.3700000000 5.5300000000 1 10532 1.0000000000 1 1 990.4400000000 98.0566037735 53 83 98.0566037735 False False 56 139 109 136 67 74 50 77 81 51 120 119 62 68 124 85 297 62 118 65 103 77 103 95 105 70 193 70 104 92 83 116 59 73 165 74 64 58 107 57 92 100 133 70 67 150 94 119 112 136 77 137 82 11877 996.5700000000 154 11877 23 18 994.2700000000 997.9100000000 3.6400000000 5 10533 1.0000000000 1 1 996.5700000000 75.9444444444 18 33 75.9444444444 False False 64 93 82 97 73 61 62 89 74 59 85 73 89 71 82 85 61 67 11878 1001.4800000000 154 11878 35 30 1000.4400000000 1001.9600000000 1.5200000000 6 10534 1.0000000000 1 1 1001.4800000000 76.7666666666 30 83 76.7666666666 False False 60 64 63 65 79 66 116 122 61 66 62 75 62 90 88 62 56 56 59 72 178 112 90 64 63 63 66 61 85 77 11879 1005.5900000000 154 11879 7 6 1005.3900000000 1005.8800000000 0.4900000000 7 10535 1.0000000000 1 1 1005.5900000000 60.1666666666 6 33 60.1666666666 False False 59 56 67 63 55 61 11880 1013.9200000000 154 11880 94 94 1013.5700000000 1014.1400000000 0.5700000000 10 10527 1.0000000000 1 1 1013.9200000000 684.8723404255 94 100 684.8723404255 False False 715 768 465 521 624 790 790 917 930 323 688 691 669 918 525 931 802 775 829 729 919 581 718 642 781 517 400 732 600 619 842 337 615 738 572 653 635 606 701 556 1008 656 426 690 725 789 597 673 752 648 604 533 658 683 842 822 791 628 670 622 638 804 658 662 572 914 682 652 694 794 925 690 679 759 594 703 670 833 606 672 456 705 836 369 848 571 812 794 579 496 596 863 677 594 11881 1020.6500000000 154 11881 94 94 1020.2100000000 1020.9900000000 0.7800000000 10 10528 1.0000000000 1 1 1020.6500000000 318.9574468085 94 100 318.9574468085 False False 342 285 253 322 311 349 348 347 384 157 273 441 284 446 267 376 406 370 381 355 314 317 309 313 386 333 170 383 297 277 378 140 316 335 210 293 322 204 314 242 406 370 304 342 300 350 255 317 414 347 285 279 276 380 344 409 325 277 255 297 330 387 319 347 267 427 354 316 212 405 440 334 324 320 252 267 294 392 299 320 167 341 416 142 391 294 348 383 218 330 295 383 321 265 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 11882 1031.3900000000 154 11882 94 94 1030.9800000000 1031.6600000000 0.6800000000 15 5 0.9473684210 8 19 1031.4200000000 409.9021111760 94 100 1209.0531914893 False False 1304 1170 1555 861 1162 2025 1595 1612 1962 843 813 1350 1116 1551 880 1266 1440 1090 1414 1856 1564 944 1146 1404 1380 508 822 1744 1360 1003 1146 560 945 1643 962 1812 1765 1135 1046 1210 2272 1471 1307 836 1071 1049 592 457 887 1680 1068 523 679 1916 1660 1408 1189 1256 1137 401 954 1701 1458 1198 853 932 1549 412 1307 1558 2112 1041 410 1413 1011 1291 871 860 928 960 568 1488 1731 723 1580 947 1471 1621 1393 613 723 1913 1262 976 11883 1043.9900000000 154 11883 6 5 1043.1100000000 1044.4200000000 1.3100000000 20 6134 1.0000000000 4 4 1044.1000000000 100.0000000000 5 100 1066.6000000000 False False 748 1988 1697 99 801 11884 1048.4600000000 154 11884 104 85 1046.7000000000 1051.3100000000 4.6100000000 20 10529 1.0000000000 1 1 1048.4600000000 471.5764705882 85 100 471.5764705882 False False 161 375 108 295 306 362 175 366 563 79 624 801 221 730 112 278 946 435 830 1038 759 137 657 281 665 1153 487 505 267 586 78 103 853 673 246 380 78 1382 811 377 924 645 318 76 488 537 234 146 747 659 836 64 423 406 106 387 252 600 287 281 496 236 492 467 679 249 418 278 652 878 273 379 153 229 644 81 1465 477 797 370 635 198 1272 127 440 11885 1060.6200000000 154 11885 5 5 1060.5100000000 1060.9000000000 0.3900000000 21 42 26.0000000000 1 1 1060.6200000000 46907.4000000000 5 100 46907.4000000000 False False 40662 44768 47494 37129 64484 11886 1071.6200000000 154 11886 10 10 1070.1000000000 1072.8500000000 2.7500000000 23 10530 1.0000000000 1 1 1071.6200000000 151.0000000000 10 100 151.0000000000 False False 100 224 234 101 343 154 75 118 87 74 11887 1081.9600000000 154 11887 12 12 1080.7700000000 1082.7800000000 2.0100000000 26 10531 1.0000000000 1 1 1081.9600000000 66.9166666666 12 33 66.9166666666 False False 69 100 71 54 63 67 68 71 63 57 62 58 11888 1089.0700000000 154 11888 85 84 1087.5200000000 1090.6000000000 3.0800000000 27 10522 1.0000000000 1 1 1089.0700000000 737.0476190476 84 100 737.0476190476 False False 283 539 198 415 405 477 206 695 704 850 1106 351 1017 151 358 1453 663 1414 1479 1046 183 1208 721 1982 278 785 819 380 758 249 1879 1126 596 595 195 188 2749 1198 674 1290 1193 464 120 728 1000 330 225 1160 928 1235 252 627 559 267 561 376 616 493 377 934 280 723 691 917 388 733 468 1121 1201 309 896 261 360 828 1948 573 217 1300 484 1049 280 1931 172 674 11889 1096.9500000000 154 11889 81 78 1095.8800000000 1098.8500000000 2.9700000000 27 10521 1.0000000000 1 1 1096.9500000000 298.9358974358 78 100 298.9358974358 False False 296 452 293 217 224 96 224 231 257 351 241 257 356 266 452 242 243 183 94 552 324 451 290 91 233 637 80 583 144 392 310 219 743 105 199 118 379 248 329 131 78 103 341 448 515 180 188 74 377 623 294 474 156 335 137 141 264 145 342 645 428 651 576 269 533 144 295 128 459 472 243 152 411 142 345 62 81 533 11890 1103.8700000000 154 11890 18 18 1102.6700000000 1104.8100000000 2.1400000000 30 10524 1.0000000000 1 1 1103.8700000000 85.1666666666 18 50 85.1666666666 False False 56 71 86 99 201 64 98 113 55 58 69 55 78 71 112 94 64 89 11891 1113.0900000000 154 11891 9 9 1112.5000000000 1114.0400000000 1.5400000000 32 10523 1.0000000000 1 1 1113.0900000000 61.0000000000 9 40 61.0000000000 False False 52 75 53 63 60 63 50 74 59 11892 1140.7500000000 154 11892 5 5 1140.1700000000 1141.2900000000 1.1200000000 38 106 1.0000000000 9 43 1140.7500000000 1015.9776622542 5 100 4167.6000000000 False False 4992 3506 4189 1162 6989 11893 1145.1300000000 154 11893 39 33 1143.0100000000 1147.4600000000 4.4500000000 40 10525 1.0000000000 1 1 1145.1300000000 69.7575757575 33 67 69.7575757575 False False 63 64 73 54 93 63 62 52 59 88 83 55 80 77 53 57 73 87 74 77 70 78 88 64 56 78 78 60 58 60 64 93 68 11894 1162.1300000000 154 11894 5 5 1161.4000000000 1162.2700000000 0.8700000000 42 10526 1.0000000000 1 1 1162.1300000000 61.4000000000 5 33 61.4000000000 False False 62 66 67 61 51 11895 1178.0700000000 154 11895 34 30 1177.0300000000 1179.3700000000 2.3400000000 49 114 0.7333333333 25 30 1178.2800000000 802.0937656020 30 100 458.1666666666 False False 730 88 467 794 121 680 309 94 161 542 570 627 500 88 877 872 782 701 556 56 819 579 335 232 564 851 116 365 195 74 11896 1250.9000000000 154 11896 19 14 1250.5300000000 1251.9200000000 1.3900000000 71 10518 1.0000000000 1 1 1250.9000000000 104.1428571428 14 83 104.1428571428 False False 130 128 52 88 198 90 92 79 54 140 63 81 60 203 11897 1259.3400000000 154 11897 6 5 1258.5500000000 1259.6000000000 1.0500000000 72 10517 1.0000000000 1 1 1259.3400000000 65.0000000000 5 60 65.0000000000 False False 52 62 79 67 65 11898 1263.4000000000 154 11898 18 17 1262.8600000000 1263.9100000000 1.0500000000 73 5352 0.2800000000 16 25 1263.2800000000 123.9751807726 17 100 94.1764705882 False False 92 106 63 112 108 116 84 59 108 157 61 114 100 69 93 65 94 11899 1274.9900000000 154 11899 5 5 1274.6200000000 1275.0400000000 0.4200000000 77 221 2.0000000000 1 1 1274.9900000000 150.2000000000 5 100 150.2000000000 False False 183 138 85 148 197 11900 1296.2400000000 154 11900 26 25 1295.9200000000 1297.1000000000 1.1800000000 85 311 0.3928571428 20 28 1296.2800000000 274.8485722870 25 100 207.4400000000 False False 342 142 327 321 120 76 280 252 305 217 414 197 259 250 145 54 309 201 118 87 248 213 102 141 66 11901 1301.5300000000 154 11901 7 5 1301.3000000000 1302.0300000000 0.7300000000 89 10519 1.0000000000 1 1 1301.5300000000 93.4000000000 5 100 93.4000000000 False False 117 80 80 75 115 11902 1323.7700000000 154 11902 6 5 1323.2800000000 1324.0300000000 0.7500000000 97 10520 0.6666666666 3 3 1323.8200000000 100.0000000000 5 20 67.4000000000 False False 65 61 92 60 59 11903 1335.6200000000 154 11903 5 5 1335.3200000000 1335.7100000000 0.3900000000 103 425 48.0000000000 1 1 1335.6200000000 357.0000000000 5 100 357.0000000000 False False 560 338 316 207 364 11904 1348.1200000000 154 11904 36 24 1347.1400000000 1349.8700000000 2.7300000000 110 8675 1.0000000000 3 3 1347.4600000000 123.5351316896 24 100 251.0833333333 False False 62 68 902 107 75 158 58 73 795 91 824 171 66 66 102 100 108 57 94 626 1184 72 55 112 11905 1372.7400000000 154 11905 8 7 1372.3800000000 1373.2600000000 0.8800000000 118 10471 1.0000000000 1 1 1372.7400000000 69.1428571428 7 33 69.1428571428 False False 56 85 56 65 77 80 65 11906 1409.1100000000 154 11906 104 93 1408.5800000000 1409.6400000000 1.0600000000 131 10470 1.0000000000 1 2 1409.1100000000 102.2977267419 93 100 131.4516129032 False False 81 97 85 168 119 151 167 153 125 131 146 236 129 135 111 88 135 175 165 112 109 121 134 162 117 167 92 177 124 132 199 96 157 95 94 150 100 144 79 217 136 148 111 162 220 156 154 149 132 111 135 153 184 172 161 144 126 100 113 148 92 157 89 104 87 98 150 130 165 172 133 157 115 55 96 104 112 82 76 112 107 148 145 140 103 98 125 96 155 113 142 166 111 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 11907 1418.8200000000 154 11907 94 94 1418.5400000000 1419.1100000000 0.5700000000 135 6257 1.0000000000 3 8 1418.8200000000 3282.9368512084 94 100 1604.5744680851 False False 1329 1277 1128 1881 1541 1652 1887 1790 1526 1761 2023 2940 1804 1659 1583 1164 1647 2135 2253 1486 1306 1396 1534 1881 2038 1990 1483 2515 1118 1455 1410 1313 1176 1839 1010 1136 1983 1108 1773 992 2522 1511 1774 1450 1947 2880 1890 1853 1323 1567 1600 1543 1948 2215 2033 2385 1446 1540 1194 1742 1904 1191 2004 1267 1107 1312 1142 1613 1732 1749 1777 1854 1765 1296 1039 1118 1371 1176 940 1064 1413 1199 1801 1828 1384 1382 1141 1734 1090 1942 1176 2098 1820 1116 11908 1455.5400000000 154 11908 94 94 1455.2900000000 1455.9500000000 0.6600000000 149 6238 1.0000000000 2 11 1455.5800000000 646.3181149259 94 100 3171.2446808510 False False 2450 2347 2241 4367 3235 2963 4131 3238 2891 4493 4424 6086 3916 2669 3219 2085 2787 4507 4797 2392 2145 2590 2835 3669 4135 3499 3795 5329 2060 3240 2517 2887 2104 3396 1706 2050 4243 1998 3308 1784 4936 2697 3646 2611 4107 6335 4265 3263 2250 2697 3220 2907 4386 4500 4006 5076 2575 2975 2174 2900 4138 2074 4345 2210 2237 2106 1810 2927 3748 3881 3039 3812 3246 2429 1802 2075 2300 1862 1575 1764 4084 2222 3875 4917 2516 3139 1933 3406 1957 4180 2310 4186 3901 2037 11909 1463.1500000000 154 11909 25 23 1462.5100000000 1464.0900000000 1.5800000000 150 559 12.0000000000 1 1 1463.1500000000 139.0434782608 23 100 139.0434782608 False False 286 115 81 396 375 73 168 74 53 138 89 65 69 160 74 87 52 59 133 94 138 223 196 11910 1477.5300000000 154 11910 57 52 1476.4900000000 1478.3400000000 1.8500000000 156 737 0.5000000000 3 12 1477.5700000000 252.7877081532 52 100 120.6153846153 False False 148 95 80 200 100 172 60 251 67 77 278 108 193 100 78 89 101 106 135 62 66 159 57 169 70 63 115 120 72 193 106 120 76 94 78 74 102 102 248 140 87 164 163 133 147 173 250 92 128 60 79 72 11911 1500.0000000000 154 11911 94 94 1499.7400000000 1500.2000000000 0.4600000000 162 5433 0.9032258064 21 31 1500.0000000000 476.3662239415 94 100 1156.8723404255 False False 1158 1245 971 945 795 1851 1443 1590 2269 1293 1076 1541 700 2097 899 1580 1892 1128 1735 1771 1493 926 1183 1261 1415 718 1029 1285 968 699 1292 845 992 1139 730 1025 1063 1015 1311 847 1437 1533 779 1073 1096 1249 810 610 1257 1086 826 488 967 1218 1292 1105 1357 936 923 499 869 1409 1140 1388 896 1422 1229 513 831 1464 2233 1065 684 1285 991 1061 1088 1433 747 1022 1241 1254 1222 1737 1600 747 1455 991 1037 762 824 1307 1124 919 11912 1513.7800000000 154 11912 5 5 1513.5300000000 1513.9100000000 0.3800000000 166 660 0.7551020408 3 49 1513.8300000000 2902.3423215668 5 100 7984.8000000000 False False 14908 13655 4050 2506 4805 11913 1522.3000000000 154 11913 95 84 1521.7100000000 1523.3400000000 1.6300000000 170 10474 2.0000000000 1 1 1522.3000000000 216.6547619047 84 100 216.6547619047 False False 233 178 132 180 199 235 66 221 168 301 220 185 241 129 120 149 212 275 325 263 134 206 217 357 161 439 265 83 84 106 139 458 295 355 243 189 215 507 255 338 141 387 411 298 223 217 107 146 494 201 255 180 217 141 164 244 177 120 100 112 312 78 111 287 149 181 178 181 110 199 111 188 242 86 430 271 247 252 192 337 105 261 156 122 11914 1524.9000000000 154 11914 5 5 1524.6200000000 1525.1700000000 0.5500000000 170 10472 1.0000000000 1 1 1524.9000000000 355.6000000000 5 100 355.6000000000 False False 755 188 142 258 435 11915 1528.6000000000 154 11915 80 68 1528.0900000000 1529.8800000000 1.7900000000 171 866 1.5000000000 2 2 1528.5700000000 100.0000000000 68 100 135.8970588235 False False 128 119 115 68 130 168 130 156 142 71 137 88 148 87 161 229 218 57 91 144 192 244 98 64 193 157 163 93 119 140 341 194 84 56 181 332 196 94 88 125 311 150 161 136 68 60 98 268 127 74 160 72 255 84 72 79 77 103 106 119 161 179 81 95 117 75 136 76 11916 1544.3500000000 154 11916 5 5 1544.1200000000 1544.6900000000 0.5700000000 179 6022 3.5000000000 1 2 1544.7600000000 108.6104280512 5 100 353.4000000000 False False 578 245 249 247 448 11917 1570.8100000000 154 11917 61 58 1570.1500000000 1571.3200000000 1.1700000000 191 1063 11.0000000000 1 1 1570.8100000000 889.9137931034 58 100 889.9137931034 False False 152 123 118 160 159 92 13795 113 132 91 104 64 58 219 55 86 115 171 115 6769 260 77 7209 101 92 277 55 150 78 54 123 87 91 99 93 150 76 244 177 67 94 147 177 248 78 66 92 55 132 77 60 5469 12262 109 87 57 64 90 11918 1583.5800000000 154 11918 12 10 1582.8100000000 1584.1000000000 1.2900000000 197 1030 0.5000000000 8 8 1583.6100000000 100.0000000000 10 67 76.2000000000 False False 72 73 85 66 82 64 91 62 74 93 11919 1601.9000000000 154 11919 85 71 1600.3900000000 1603.4600000000 3.0700000000 206 945 5.0000000000 1 1 1601.9000000000 478.6901408450 71 100 478.6901408450 False False 203 135 56 77 53 151 123 337 1416 55 1379 410 79 61 1947 178 132 203 211 602 1629 85 2160 121 493 94 818 105 385 148 2204 150 413 94 747 2552 1684 209 125 73 97 2171 1094 2032 197 212 107 90 198 118 68 147 164 63 659 77 89 98 150 83 205 319 106 169 689 119 1007 71 1110 104 77 11920 1608.1600000000 154 11920 5 5 1607.5300000000 1608.2800000000 0.7500000000 208 922 9.0000000000 1 1 1608.1600000000 216.2000000000 5 100 216.2000000000 False False 246 449 175 100 111 11921 1613.7800000000 154 11921 34 33 1612.9600000000 1614.1700000000 1.2100000000 210 6234 3.0000000000 1 1 1613.7800000000 174.0000000000 33 100 174.0000000000 False False 86 71 186 163 90 209 76 105 293 285 57 192 110 263 66 64 234 289 331 299 350 69 372 156 218 69 62 80 95 127 150 315 210 11922 1619.1200000000 154 11922 9 8 1618.5700000000 1619.7100000000 1.1400000000 215 10468 1.0000000000 1 1 1619.1200000000 64.3750000000 8 67 64.3750000000 False False 59 51 70 70 70 55 76 64 11923 1629.5800000000 154 11923 30 29 1628.5200000000 1630.0900000000 1.5700000000 220 1261 9.0000000000 10 11 1629.3100000000 182.8053285305 29 100 299.1034482758 False False 290 71 53 353 406 203 528 419 151 53 511 67 206 108 597 296 116 628 445 402 552 142 445 373 238 217 85 657 62 11924 1645.4600000000 154 11924 8 8 1644.9200000000 1645.8200000000 0.9000000000 228 1353 2.0000000000 1 1 1645.4600000000 103.6250000000 8 83 103.6250000000 False False 62 133 93 63 142 136 120 80 11925 1663.5700000000 154 11925 5 5 1663.4900000000 1663.7000000000 0.2100000000 236 1145 0.7777777777 31 63 1663.6800000000 1233.3010978827 5 100 1986.8000000000 False False 2514 1661 1195 1814 2750 11926 1667.1700000000 154 11926 65 59 1666.1800000000 1669.5200000000 3.3400000000 236 1152 2.0000000000 1 1 1667.1700000000 1407.2033898305 59 100 1407.2033898305 False False 262 195 59 67 96 303 4208 7491 297 215 2389 64 83 337 419 525 4613 7209 82 106 894 241 2683 108 515 191 2591 2114 130 1820 7912 9180 236 192 85 6182 1775 6354 281 384 74 115 69 298 335 100 161 92 68 462 148 134 239 1479 117 3873 136 2098 139 11927 1706.7600000000 154 11927 76 76 1706.3600000000 1707.2200000000 0.8600000000 250 1589 1.0000000000 5 6 1706.7800000000 105.2441329057 76 100 215.9605263157 False False 224 178 96 203 209 305 264 157 162 336 127 373 258 97 132 496 242 132 227 237 374 286 79 162 88 57 332 127 151 211 133 261 226 319 270 205 562 161 128 79 162 295 108 312 431 659 218 311 150 103 81 173 156 93 314 199 392 197 179 141 196 95 61 150 76 114 303 112 190 109 314 135 101 491 384 242 11928 1722.7100000000 154 11928 86 83 1722.0200000000 1723.0800000000 1.0600000000 256 1409 24.0000000000 1 1 1722.7100000000 265.3132530120 83 100 265.3132530120 False False 210 174 117 138 141 390 241 126 1466 81 173 444 94 245 294 196 134 589 157 150 220 201 568 672 343 115 191 94 544 70 384 131 241 284 129 204 162 544 199 358 827 195 106 150 238 178 420 574 775 149 202 201 117 103 254 184 69 69 216 200 311 139 150 118 201 125 73 71 116 96 415 83 272 1165 106 212 111 369 82 101 671 333 260 11929 1734.5100000000 154 11929 5 5 1733.9500000000 1734.6400000000 0.6900000000 259 1806 0.3157894736 14 19 1734.4200000000 257.7136265112 5 100 384.6000000000 False False 840 307 230 167 379 11930 1747.9100000000 154 11930 83 83 1747.5600000000 1748.3500000000 0.7900000000 265 1739 0.7894736842 9 19 1747.7800000000 319.0429170297 83 100 560.2771084337 False False 608 528 139 276 434 389 881 719 370 135 470 970 280 814 774 382 407 1368 516 398 130 576 612 1212 849 294 475 229 162 871 452 548 721 344 591 512 1125 619 685 105 1924 478 292 201 402 668 362 925 1215 1843 540 612 542 339 345 529 407 227 155 792 553 963 537 451 420 606 306 197 188 429 262 294 823 337 521 313 817 304 258 62 1535 873 686 11931 1749.8200000000 154 11931 5 5 1749.7000000000 1750.0000000000 0.3000000000 265 1740 0.7692307692 11 13 1749.6100000000 179.7180387488 5 100 376.2000000000 False False 509 433 282 243 414 11932 1754.9600000000 154 11932 10 10 1754.7400000000 1755.5200000000 0.7800000000 269 1688 0.5000000000 6 6 1754.9500000000 100.0000000000 10 100 67.0000000000 False False 72 55 61 52 79 72 94 64 55 66 11933 1767.4400000000 154 11933 5 5 1766.7500000000 1767.9200000000 1.1700000000 272 10469 1.0000000000 1 1 1767.4400000000 80.8000000000 5 50 80.8000000000 False False 62 76 53 108 105 11934 1776.6900000000 154 11934 89 81 1774.6100000000 1777.1700000000 2.5600000000 276 1614 0.5483870967 26 31 1775.0500000000 2518.8885175326 81 100 401.2098765432 False False 125 188 71 97 155 149 329 244 159 4454 75 163 328 107 245 260 99 106 385 212 143 192 199 324 2784 295 65 199 71 2365 54 293 202 129 186 101 154 192 323 177 192 414 128 96 71 140 258 124 293 390 498 171 139 126 118 168 198 149 212 257 307 164 122 104 188 90 276 72 3281 116 334 5019 134 247 97 260 120 69 445 281 231 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 11935 1792.0700000000 154 11935 26 25 1791.0500000000 1793.2900000000 2.2400000000 280 2179 0.6533333333 55 75 1791.4600000000 2954.5691074376 25 100 848.1600000000 False False 65 5168 83 106 141 64 157 66 72 3097 3014 79 81 66 314 74 236 72 59 87 122 2897 4934 55 95 11936 1800.0000000000 154 11936 94 94 1799.8000000000 1800.2200000000 0.4200000000 283 5781 1.0000000000 19 28 1800.0000000000 323.1267536539 94 100 1439.7340425531 False False 1337 1468 1025 1059 903 1914 2031 1785 2214 2358 1402 1886 1177 2101 1046 1883 1940 1366 2417 1860 1633 999 1517 1466 1689 1047 1901 1862 1071 949 1485 1498 1060 1262 810 1212 1245 1097 1400 1008 2015 1788 1100 1234 1413 2040 1281 1058 1440 1197 1074 781 1125 1699 1768 1978 1521 1233 1161 813 969 1554 1326 1579 1009 1585 1373 733 1150 1654 2389 1279 1023 1286 1140 1196 1242 1602 942 1240 2074 1396 1698 3400 1738 1145 1338 1449 1140 1071 952 2173 1244 1144 11937 1804.9200000000 154 11937 71 70 1803.6600000000 1806.7300000000 3.0700000000 284 2055 1.6666666666 8 9 1804.7700000000 110.3478279895 70 100 348.2857142857 False False 539 582 196 851 64 430 170 291 59 90 476 284 293 709 624 729 636 267 252 113 225 103 473 58 195 463 271 242 705 229 388 148 494 239 614 108 140 249 171 85 273 198 62 535 234 68 615 160 239 615 637 581 188 165 562 57 754 420 562 417 288 199 113 484 611 668 562 466 99 293 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11938 1813.8800000000 154 11938 112 86 1812.0200000000 1817.7500000000 5.7300000000 287 1851 0.5865384615 84 104 1813.6900000000 222.7749012254 86 100 1404.9651162790 False False 1026 703 694 2132 2392 1237 2336 1478 1366 152 1613 2663 1563 1133 2247 117 1690 2308 1683 1774 2136 880 1413 1449 1485 202 1579 1579 2189 486 115 896 1682 84 2272 2216 644 1703 716 1620 884 1594 512 1943 1819 1491 990 1772 2611 2663 1576 1582 1734 962 2596 68 2683 2081 1894 115 324 389 860 2777 2456 1646 2629 816 706 1081 681 801 889 1063 2556 160 1147 2100 1746 1970 1067 1892 567 1540 1662 79 11939 1835.6800000000 154 11939 5 5 1835.4700000000 1835.7900000000 0.3200000000 294 1829 0.7282608695 54 92 1835.6200000000 270.9561778829 5 100 545.6000000000 False False 1102 451 346 132 697 11940 1840.3400000000 154 11940 67 58 1839.2700000000 1841.0800000000 1.8100000000 296 2588 25.0000000000 1 1 1840.3400000000 178.9655172413 58 100 178.9655172413 False False 78 74 116 104 121 144 80 1981 133 122 68 61 88 89 130 90 100 78 91 128 634 139 110 80 540 60 131 68 118 195 56 71 326 51 142 89 78 96 57 193 131 103 73 66 80 130 226 81 94 104 210 86 1180 112 131 146 233 84 11941 1848.4400000000 154 11941 5 5 1847.8800000000 1848.5700000000 0.6900000000 301 2500 0.7187500000 25 32 1848.2400000000 233.6312199223 5 100 402.8000000000 False False 752 211 233 139 679 11942 1851.0300000000 154 11942 52 49 1850.0400000000 1851.9300000000 1.8900000000 301 2503 8.8333333333 5 6 1851.0700000000 237.1991760768 49 100 458.0816326530 False False 353 144 145 66 85 484 74 1271 755 179 73 628 125 401 89 93 2062 1728 270 87 2157 58 1390 1670 140 166 305 1476 762 63 87 61 55 58 59 1071 82 62 66 91 115 449 223 121 941 342 51 1128 85 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 11943 1860.4900000000 154 11943 41 41 1859.6500000000 1860.9800000000 1.3300000000 304 2385 0.4844720496 86 161 1860.5200000000 1189.0502725556 41 100 483.8292682926 False False 323 121 86 404 366 114 57 1170 564 189 72 525 336 330 75 209 1830 1493 244 87 1749 1185 1502 115 71 94 262 1158 777 66 51 904 59 270 362 426 71 802 265 977 76 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 11944 1865.8500000000 154 11944 6 6 1865.6300000000 1866.2600000000 0.6300000000 305 2318 0.8727272727 88 110 1865.8400000000 336.8546677043 6 100 495.5000000000 False False 55 702 587 329 512 788 11945 1876.8100000000 154 11945 61 40 1871.7900000000 1877.7800000000 5.9900000000 308 3169 1.7058823529 9 17 1876.9500000000 232.5131362145 40 100 369.2000000000 False False 164 80 92 122 594 313 647 407 95 297 366 261 311 1218 1081 142 58 1290 892 738 94 132 206 725 321 80 71 68 783 82 84 424 292 597 630 204 63 612 71 61 11946 1884.5100000000 154 11946 64 43 1881.5400000000 1886.9000000000 5.3600000000 311 3073 1.6666666666 5 6 1882.1000000000 213.8106213082 43 100 110.0697674418 False False 105 144 65 59 178 97 55 68 55 60 241 164 66 58 56 78 122 58 117 104 113 79 75 54 74 55 116 63 71 234 251 134 99 262 74 106 142 159 93 151 106 216 56 11947 1893.5500000000 154 11947 18 18 1893.1900000000 1894.0900000000 0.9000000000 313 3302 9.0000000000 1 1 1893.5500000000 118.5000000000 18 83 118.5000000000 False False 182 87 102 60 84 74 62 105 84 104 90 67 60 380 78 292 73 149 11948 1900.0000000000 154 11948 94 94 1899.7800000000 1900.2400000000 0.4600000000 314 5485 0.9500000000 21 40 1900.0000000000 614.3619598261 94 100 1983.3936170212 False False 2096 1963 1224 1564 1284 2614 2943 2875 3036 2655 1797 2824 1780 2999 1575 2451 2760 1993 3365 2829 2179 1321 2268 2244 2588 1300 2206 2728 1399 1173 2094 1431 1402 1936 964 1828 1847 1612 2105 1321 2718 2525 1629 1642 2104 2716 1536 1238 1779 1921 1500 858 1680 2468 2736 2943 2139 1768 1550 969 1482 2291 1974 2162 1338 2007 1904 890 1577 2611 3446 1853 1263 1801 1465 1642 1718 2155 1092 1651 2425 1912 2364 3676 2526 1442 2183 2034 1429 1505 1152 3078 1852 1547 11949 1909.1600000000 154 11949 20 16 1908.5100000000 1909.7000000000 1.1900000000 315 10467 1.0000000000 1 1 1909.1600000000 242.4375000000 16 100 242.4375000000 False False 170 62 60 67 63 1559 106 415 83 104 78 101 106 90 612 203 11950 1920.8200000000 154 11950 32 28 1919.5100000000 1922.0500000000 2.5400000000 316 2690 1.4444444444 9 9 1920.8200000000 218.2186169522 28 100 100.8214285714 False False 131 102 88 85 88 71 54 83 71 122 75 91 112 57 329 110 360 56 81 65 91 87 62 54 63 80 86 69 11951 1927.7600000000 154 11951 7 7 1926.9800000000 1928.1400000000 1.1600000000 322 2782 0.5833333333 22 24 1927.8200000000 117.8031289959 7 50 119.5714285714 False False 116 64 59 60 220 62 256 11952 1932.5700000000 154 11952 18 18 1932.0000000000 1933.0200000000 1.0200000000 323 2969 0.2000000000 11 20 1932.6400000000 132.3956484995 18 50 76.2777777777 False False 61 129 67 60 66 63 59 97 92 87 69 67 61 101 81 68 65 80 11953 1940.2600000000 154 11953 81 75 1939.3900000000 1940.8700000000 1.4800000000 326 2820 7.0000000000 1 1 1940.2600000000 306.7600000000 75 100 306.7600000000 False False 89 79 445 212 113 271 362 128 149 408 452 233 144 266 65 406 634 139 131 110 516 335 715 158 804 75 145 82 110 850 159 641 334 75 1241 574 68 752 834 480 166 532 268 336 813 486 598 340 315 84 588 60 70 69 163 331 141 268 88 229 83 90 173 101 235 111 189 101 79 381 122 491 79 645 398 11954 1950.1100000000 154 11954 23 22 1949.6000000000 1950.7200000000 1.1200000000 328 2991 0.2000000000 5 15 1950.2400000000 163.1427665738 22 83 94.1363636363 False False 100 211 56 52 98 83 57 66 150 126 93 84 52 93 172 81 100 57 73 131 59 77 11955 1959.1300000000 154 11955 5 5 1958.6500000000 1959.5100000000 0.8600000000 332 5911 0.4000000000 8 15 1959.5000000000 327.7616174094 5 100 363.0000000000 False False 820 329 271 69 326 11956 1984.1600000000 154 11956 5 5 1983.8900000000 1984.3700000000 0.4800000000 338 3740 0.9551282051 142 156 1984.1200000000 172.9609653321 5 100 245.2000000000 False False 328 244 141 166 347 11957 1990.6000000000 154 11957 5 5 1990.3600000000 1990.7600000000 0.4000000000 339 6303 0.6250000000 2 8 1990.5200000000 220.1229035812 5 100 794.2000000000 False False 1129 363 388 1292 799 11958 1997.6200000000 154 11958 19 16 1996.7700000000 1998.9900000000 2.2200000000 341 10465 1.0000000000 1 1 1997.6200000000 72.5625000000 16 67 72.5625000000 False False 70 54 120 77 80 60 54 81 69 67 57 57 59 117 72 67 11959 2045.2900000000 154 11959 9 6 2045.0400000000 2046.0700000000 1.0300000000 359 10466 1.0000000000 1 1 2045.2900000000 71.6666666666 6 60 71.6666666666 False False 78 64 66 78 74 70 11960 2079.0900000000 154 11960 89 87 2078.2700000000 2080.4400000000 2.1700000000 374 3447 22.0000000000 2 3 2079.0900000000 121.6760317772 87 100 868.7931034482 False False 335 283 1980 367 2948 4169 428 677 4014 1304 536 653 358 330 3328 140 407 609 747 481 521 225 663 512 678 1247 747 310 187 1383 1334 460 789 384 786 225 505 225 1193 324 513 133 639 930 439 293 515 4260 329 825 630 615 335 427 115 346 443 505 119 1817 218 298 185 4207 528 3837 2999 254 395 335 161 64 450 470 402 604 1670 702 158 310 557 238 366 121 876 4081 79 11961 2091.6000000000 154 11961 11 10 2090.7100000000 2092.1100000000 1.4000000000 378 3586 11.0000000000 1 1 2091.6000000000 98.7000000000 10 80 98.7000000000 False False 204 62 120 92 62 63 54 220 57 53 11962 2099.0500000000 154 11962 21 19 2098.0300000000 2100.3200000000 2.2900000000 380 3647 12.0000000000 1 3 2098.3600000000 610.4965610294 19 100 273.9473684210 False False 126 89 867 73 66 56 78 725 609 76 67 54 87 62 72 71 107 572 1348 11963 2136.3400000000 154 11963 64 64 2135.7800000000 2136.8200000000 1.0400000000 394 4418 0.7804878048 23 41 2136.3300000000 1040.6246294800 64 100 328.1093750000 False False 166 367 515 109 285 159 266 621 227 122 67 448 570 490 247 463 57 237 238 696 423 318 126 676 507 572 106 170 394 977 495 538 630 423 269 135 249 65 434 424 394 519 441 193 429 450 552 453 97 225 76 109 402 103 94 146 193 102 402 323 113 252 506 144 11964 2142.3000000000 154 11964 72 72 2141.5300000000 2144.4600000000 2.9300000000 395 4304 122.0000000000 1 1 2142.3000000000 11604.2916666667 72 100 11604.2916666667 False False 2315 16491 2689 27594 2126 5302 12730 8741 4224 34679 4019 2131 4206 22165 30479 8340 3471 22739 1096 6658 7932 37947 7533 15582 2305 3758 35516 28132 27594 1563 3771 16492 43950 21702 29082 783 32263 8497 4538 1261 11844 3347 21324 7265 7122 9330 22577 8530 21197 22823 28003 2453 1699 20967 5308 3711 3574 5763 17832 2419 553 1188 5444 3120 1014 17800 5340 1544 3716 647 8995 6664 11965 2181.2700000000 154 11965 53 46 2180.4800000000 2181.9400000000 1.4600000000 402 4509 1.5000000000 3 4 2181.2400000000 112.1882399563 46 100 122.1739130434 False False 97 86 71 67 136 76 137 77 70 86 206 112 66 76 66 204 194 138 111 131 73 79 89 292 97 143 159 246 163 85 78 225 199 232 105 63 82 77 100 122 81 72 159 60 113 219 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 11966 2200.0000000000 154 11966 94 94 2199.6400000000 2200.2900000000 0.6500000000 411 5530 1.0000000000 24 47 2200.0000000000 625.4316712742 94 100 1637.0957446808 False False 1643 1819 883 1301 862 2517 2103 2295 2714 2030 1259 2956 1230 2542 1400 1952 2560 1768 2768 2523 2163 1182 2046 1864 2072 1152 1500 2149 1187 801 2181 1071 1081 1677 614 1610 1384 1227 1555 1217 2723 2488 1271 1454 1750 2408 1202 872 1548 1677 1121 567 1308 1961 2039 2771 1986 1409 1194 625 1272 1995 1650 1614 1173 1868 1683 589 1070 2176 2827 1629 935 1603 1288 1263 1501 1852 663 1454 1483 1627 1675 2598 2238 1085 1775 1647 1087 1117 911 2881 1465 961 11967 2224.9700000000 154 11967 41 39 2223.8000000000 2226.1200000000 2.3200000000 420 4485 0.2777777777 1 18 2224.8900000000 180.9584392220 39 100 117.2820512820 False False 77 67 109 69 107 97 94 69 115 214 98 75 259 160 133 99 91 56 209 109 108 134 173 95 81 161 162 199 115 82 79 116 79 111 76 86 144 58 208 11968 2231.6700000000 154 11968 15 15 2231.3100000000 2232.1200000000 0.8100000000 423 4476 0.6000000000 10 10 2231.8600000000 100.0000000000 15 83 92.9333333333 False False 77 145 64 90 64 95 95 56 60 77 116 158 61 102 134 11969 2244.5400000000 154 11969 80 57 2242.0900000000 2247.0500000000 4.9600000000 427 3979 2.0000000000 1 1 2244.5400000000 208.7894736842 57 100 208.7894736842 False False 64 85 109 92 64 109 104 2931 59 114 73 55 72 88 121 88 93 94 64 51 62 98 889 81 79 77 94 85 88 94 77 58 118 104 108 89 67 102 79 74 108 79 149 53 71 82 97 63 64 61 72 3569 84 90 76 59 71 11970 2286.1700000000 154 11970 65 64 2284.7100000000 2288.9600000000 4.2500000000 438 4067 0.9178082191 5 146 2286.2100000000 10861.0068774826 64 100 58868.0468750000 False False 61426 37751 54432 53404 60 87680 77970 98045 47161 40738 69636 120272 89108 46120 23994 65684 52501 113466 67 122332 30682 10870 100956 58372 76142 38812 43757 39476 131526 52433 82857 14576 97119 124307 96261 25854 37570 48095 119303 120566 132859 53825 18822 45893 45550 62454 217 8693 47879 88544 43215 26601 13953 25970 22721 78283 77 27694 36873 119343 38604 80176 12203 125725 11971 2291.2100000000 154 11971 60 60 2290.6300000000 2293.2100000000 2.5800000000 438 4062 0.8023255813 7 86 2291.2600000000 24712.1867075578 60 100 7679.3666666666 False False 7272 2940 4047 4266 8628 5931 15467 3680 2819 5103 32696 11711 3284 1745 5232 3928 11463 15348 2102 849 8920 4421 7009 4763 3254 3140 19046 4014 7151 1162 8322 18219 9710 1873 2694 3501 15358 28179 36184 4013 1486 3395 3601 4414 647 3606 12595 3190 1936 942 1808 1513 9638 2011 2794 19652 4343 6939 965 35843 11972 2301.7400000000 154 11972 41 40 2300.3200000000 2302.5600000000 2.2400000000 440 4647 0.3392857142 34 112 2301.7300000000 1511.7685273436 40 100 300.0250000000 False False 340 63 213 123 130 592 97 1131 558 67 165 172 190 102 129 116 233 71 250 77 119 135 228 107 74 67 178 982 1333 72 71 66 506 137 471 192 828 231 110 1275 11973 2337.0000000000 154 11973 5 5 2336.6900000000 2337.6000000000 0.9100000000 455 10495 1.0000000000 1 1 2337.0000000000 95.6000000000 5 100 95.6000000000 False False 114 89 57 98 120 11974 2352.5800000000 154 11974 23 22 2351.7300000000 2354.1300000000 2.4000000000 462 5609 0.2142857142 25 28 2352.9600000000 372.8261937074 22 100 92.9090909090 False False 52 212 68 64 95 83 73 153 77 97 72 75 108 52 74 60 61 95 58 138 222 55 11975 2409.0000000000 154 11975 5 5 2408.4200000000 2409.1300000000 0.7100000000 481 4541 1.3333333333 1 3 2409.0000000000 154.1726294586 5 100 289.0000000000 False False 329 260 249 150 457 11976 2458.1700000000 154 11976 6 5 2457.6300000000 2459.2300000000 1.6000000000 492 6613 0.6666666666 2 3 2458.1700000000 100.0000000000 5 100 225.4000000000 False False 90 308 203 110 416 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11977 2621.1900000000 154 11977 88 88 2619.2500000000 2622.8200000000 3.5700000000 531 5012 0.6558441558 91 154 2621.2200000000 963.2839023424 88 100 2626.6590909090 False False 2381 2053 1233 3641 2429 3701 3847 3787 2961 452 4067 3084 3241 2614 3603 1405 1580 4063 4227 3320 2611 1326 4241 3772 3907 285 4319 1441 2423 1929 212 1117 4485 649 2570 4413 1441 3458 1345 3609 2419 4282 793 4266 3498 4472 1487 3253 2982 3299 3588 4617 4359 2286 2703 896 4257 2247 3684 1021 1011 1186 1844 3561 4279 3553 3677 2605 1425 1890 1497 1120 397 1863 290 2622 4403 602 2794 2625 1988 3609 1345 3663 687 4422 3709 828 11978 2624.4100000000 154 11978 9 9 2623.7300000000 2624.8700000000 1.1400000000 532 10496 1.0000000000 1 1 2624.4100000000 3116.0000000000 9 83 3116.0000000000 False False 3247 1894 3816 4257 3103 2872 2747 2947 3161 11979 2716.5000000000 154 11979 7 5 2715.6400000000 2717.0800000000 1.4400000000 561 4907 18.0000000000 2 6 2716.5400000000 174.2756221824 5 100 180.4000000000 False False 155 113 153 91 390 11980 2721.9200000000 154 11980 6 6 2721.7400000000 2722.0400000000 0.3000000000 562 4828 0.5172413793 60 87 2722.0400000000 242.1575790535 6 100 226.0000000000 False False 290 183 134 55 197 497 11981 2788.5100000000 154 11981 22 16 2787.5800000000 2790.4000000000 2.8200000000 576 10497 1.0000000000 1 1 2788.5100000000 73.7500000000 16 40 73.7500000000 False False 73 53 154 90 70 64 60 61 76 81 73 65 56 75 54 75 11982 2800.0000000000 154 11982 95 94 2799.5700000000 2800.8500000000 1.2800000000 578 5699 0.9534883720 26 43 2800.0000000000 267.9177339495 94 100 655.2553191489 False False 766 556 344 474 165 1068 1047 968 965 1018 334 1234 462 947 602 890 880 641 1033 1093 879 542 933 768 625 650 517 903 301 270 1076 446 423 456 281 678 459 341 580 421 1217 1043 563 581 666 1134 511 439 545 543 491 288 613 964 792 1157 699 484 613 357 504 766 557 732 316 761 594 275 570 806 1089 693 383 648 474 471 619 610 264 450 538 715 720 1100 1061 557 673 554 389 394 334 1137 626 478 11983 2833.1800000000 154 11983 5 5 2833.0600000000 2833.2600000000 0.2000000000 585 5158 0.8395061728 133 162 2833.0900000000 242.0645496868 5 100 371.4000000000 False False 385 212 240 202 818 11984 3200.0000000000 154 11984 95 94 3199.0300000000 3201.3500000000 2.3200000000 663 5641 0.7878787878 28 33 3200.0000000000 145.7584558910 94 100 323.3617021276 False False 518 169 139 145 73 836 475 319 381 651 61 798 241 321 438 442 323 278 353 598 494 360 603 491 166 515 115 504 65 90 687 238 254 116 148 425 119 114 208 252 785 745 180 302 257 793 311 181 232 154 193 174 329 552 429 799 258 170 384 260 343 480 119 268 81 248 233 192 306 240 449 353 153 262 251 240 280 158 110 133 124 400 225 590 706 365 282 170 130 76 153 737 389 139 11985 3345.2200000000 154 11985 8 8 3344.9600000000 3345.5000000000 0.5400000000 697 5132 0.2878787878 60 66 3346.2800000000 137.1324313162 8 80 115.2500000000 False False 162 91 90 81 99 53 62 284 11986 3600.0000000000 154 11986 93 82 3598.8400000000 3601.4100000000 2.5700000000 769 5679 9.0000000000 1 1 3600.0000000000 261.4756097560 82 100 261.4756097560 False False 463 79 107 92 1055 263 124 173 908 406 221 95 383 228 128 137 140 366 372 294 506 448 88 618 381 512 139 392 61 103 340 70 98 192 807 537 126 152 73 976 236 106 89 88 151 254 343 311 917 149 64 208 150 227 570 116 131 112 104 209 80 198 187 80 147 139 170 115 85 58 53 354 106 429 603 245 138 110 99 476 317 64 11987 994.6000000000 155 11987 110 89 993.9300000000 996.5900000000 2.6600000000 5 10486 1.0000000000 1 1 994.6000000000 118.2471910112 89 100 118.2471910112 False False 132 68 110 110 81 190 98 65 190 137 140 68 154 61 73 127 106 104 242 135 139 165 73 173 82 126 80 108 122 229 133 88 181 112 61 84 83 149 149 129 133 108 91 180 158 95 112 101 101 150 121 122 126 164 60 115 73 167 121 185 84 69 66 89 209 121 68 88 120 109 76 227 71 136 101 56 134 133 135 146 102 66 105 113 93 115 122 135 95 11988 1013.8600000000 155 11988 102 90 1013.0200000000 1014.3400000000 1.3200000000 10 10489 1.0000000000 1 1 1013.8600000000 108.8222222222 90 100 108.8222222222 False False 89 125 78 101 120 80 134 147 189 120 106 127 93 153 100 123 136 107 156 75 142 150 125 121 76 109 94 85 127 66 106 113 93 93 91 131 108 142 104 62 82 104 120 94 157 113 90 79 75 102 103 124 109 94 89 101 83 110 122 98 131 107 156 110 78 99 96 149 99 114 106 109 120 100 116 106 102 83 116 129 61 99 132 123 90 70 92 146 119 90 11989 1020.5600000000 155 11989 56 51 1020.1000000000 1021.0700000000 0.9700000000 10 10490 1.0000000000 1 1 1020.5600000000 70.1764705882 51 83 70.1764705882 False False 77 59 65 60 58 57 97 81 54 66 68 60 57 84 72 74 66 63 60 75 99 57 66 65 71 57 68 61 60 73 77 87 72 60 71 127 74 59 96 84 65 54 62 68 66 80 66 87 68 65 61 11990 1031.2600000000 155 11990 87 83 1030.6200000000 1032.0000000000 1.3800000000 15 10487 1.0000000000 1 1 1031.2600000000 111.3253012048 83 100 111.3253012048 False False 107 95 160 66 87 181 152 144 162 80 68 130 76 128 103 81 108 85 116 161 139 82 108 122 99 69 151 128 104 116 70 96 136 87 150 154 119 69 77 206 140 118 73 94 74 75 141 96 162 165 97 86 110 79 97 167 131 220 78 85 97 82 98 127 107 111 78 103 79 66 83 81 139 131 67 130 92 102 139 86 169 111 102 11991 1044.5400000000 155 11991 15 14 1044.0300000000 1045.3700000000 1.3400000000 20 10488 1.0000000000 1 1 1044.5400000000 99.5000000000 14 60 99.5000000000 False False 67 70 66 124 79 86 258 109 59 78 71 102 127 97 11992 1049.0700000000 155 11992 37 33 1047.1200000000 1051.0300000000 3.9100000000 20 10493 1.0000000000 1 1 1049.0700000000 95.1515151515 33 83 95.1515151515 False False 79 91 112 95 128 121 149 98 62 102 51 97 75 191 84 70 89 89 80 96 53 59 66 73 68 124 68 82 56 200 66 91 175 11993 1060.6200000000 155 11993 5 5 1060.5100000000 1060.9000000000 0.3900000000 21 27 0.6956521739 22 46 1060.6400000000 2327.7956106604 5 100 8153.2000000000 False False 7431 7644 8253 6155 11283 11994 1088.7600000000 155 11994 81 74 1087.2700000000 1090.3300000000 3.0600000000 27 10491 1.0000000000 1 1 1088.7600000000 137.3918918918 74 100 137.3918918918 False False 66 93 79 79 80 85 153 133 123 135 103 153 87 236 90 236 274 202 168 128 296 148 103 71 120 68 239 77 190 125 111 167 58 398 191 120 156 166 117 158 64 172 167 144 71 133 77 113 70 115 54 59 136 106 124 149 155 78 141 100 149 194 80 155 92 158 312 101 65 195 110 148 268 130 11995 1094.6300000000 155 11995 31 26 1093.1300000000 1097.3600000000 4.2300000000 27 10492 1.0000000000 1 1 1094.6300000000 63.9615384615 26 60 63.9615384615 False False 69 59 57 79 52 62 60 58 68 61 64 66 51 59 54 76 67 64 53 62 55 86 79 88 59 55 11996 1135.6800000000 155 11996 78 69 1133.6000000000 1136.9600000000 3.3600000000 36 10494 1.0000000000 1 1 1135.6800000000 112.4927536231 69 83 112.4927536231 False False 143 84 85 64 168 60 289 180 134 94 90 160 107 211 79 72 379 170 57 169 126 75 66 170 78 69 149 83 72 163 213 61 72 88 222 87 59 75 98 98 89 283 120 117 73 90 269 66 91 105 71 89 120 75 84 52 71 118 62 59 91 80 74 73 61 65 67 164 64 11997 1140.9400000000 155 11997 5 5 1139.9800000000 1141.2900000000 1.3100000000 38 107 19.0000000000 1 2 1140.7900000000 137.4685309614 5 100 317.8000000000 False False 381 236 304 87 581 11998 1147.8200000000 155 11998 94 94 1146.2500000000 1149.1400000000 2.8900000000 40 6080 1.0000000000 1 2 1147.7800000000 167.8226176250 94 100 443.6063829787 False False 389 296 305 487 478 523 299 390 385 789 312 647 274 408 428 359 417 728 383 681 571 381 589 445 365 381 820 511 536 409 518 428 251 698 198 526 291 520 275 234 597 591 372 473 517 477 285 207 597 651 339 209 343 655 477 540 240 511 457 224 421 416 282 313 444 280 597 208 368 354 433 489 205 521 314 379 496 736 310 567 353 394 815 459 676 515 273 621 442 550 272 613 305 591 11999 1177.5800000000 155 11999 24 20 1176.7500000000 1179.3700000000 2.6200000000 49 122 1.7500000000 3 4 1177.6200000000 154.5519668158 20 100 155.1000000000 False False 176 121 179 175 81 134 152 167 116 203 224 194 177 127 207 167 111 119 206 66 12000 1234.1200000000 155 12000 24 22 1233.7200000000 1234.7600000000 1.0400000000 65 10481 1.0000000000 1 1 1234.1200000000 79.8636363636 22 83 79.8636363636 False False 83 66 97 61 96 103 54 75 116 57 112 61 65 68 59 94 68 73 96 75 107 71 12001 1263.3400000000 155 12001 13 10 1262.8100000000 1263.9100000000 1.1000000000 73 5375 14.0000000000 1 1 1263.3400000000 79.5000000000 10 83 79.5000000000 False False 66 85 82 94 64 82 102 87 68 65 12002 1274.9100000000 155 12002 5 5 1274.7100000000 1275.2700000000 0.5600000000 77 219 0.8571428571 14 14 1274.9200000000 100.0000000000 5 100 160.4000000000 False False 200 144 89 180 189 12003 1289.5600000000 155 12003 16 16 1289.2200000000 1290.1800000000 0.9600000000 83 10482 1.0000000000 1 1 1289.5600000000 62.8750000000 16 50 62.8750000000 False False 69 71 76 59 54 65 67 54 63 72 52 62 65 56 56 65 12004 1296.1100000000 155 12004 18 16 1295.3400000000 1296.9900000000 1.6500000000 85 311 0.3928571428 28 28 1296.2800000000 100.0000000000 16 100 95.0625000000 False False 107 119 110 72 110 94 103 69 150 67 100 97 102 65 91 65 12005 1300.6400000000 155 12005 44 42 1299.7700000000 1301.8600000000 2.0900000000 89 7006 0.5000000000 6 6 1301.1800000000 139.3227594901 42 100 123.6428571428 False False 60 133 102 206 155 416 107 117 68 74 77 91 59 319 123 123 246 56 107 69 86 69 57 104 54 66 56 76 171 56 90 67 67 62 185 89 77 67 73 333 447 133 12006 1323.7300000000 155 12006 5 5 1323.3800000000 1323.8400000000 0.4600000000 97 10483 1.0000000000 1 1 1323.7300000000 70.0000000000 5 20 70.0000000000 False False 73 55 52 104 66 12007 1335.5900000000 155 12007 5 5 1335.4900000000 1335.7100000000 0.2200000000 103 402 9.2000000000 3 5 1335.5900000000 235.8522751071 5 100 247.2000000000 False False 361 227 235 143 270 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 12008 1346.3400000000 155 12008 90 87 1345.9600000000 1347.3300000000 1.3700000000 110 383 0.5833333333 8 12 1346.3400000000 176.8934730957 87 100 512.0574712643 False False 357 790 1629 522 1034 1515 89 186 1382 445 208 360 531 1224 423 516 272 160 526 577 327 184 129 272 348 170 1126 160 860 376 352 512 225 977 402 335 191 469 307 545 285 316 642 162 75 407 257 1246 333 570 151 148 601 281 574 403 473 451 284 2085 262 772 85 921 444 1372 2470 753 500 431 431 362 394 436 265 121 374 539 130 486 144 311 190 212 184 742 461 12009 1368.6200000000 155 12009 82 66 1367.8500000000 1369.5100000000 1.6600000000 118 10484 1.0000000000 1 1 1368.6200000000 82.9242424242 66 100 82.9242424242 False False 66 75 70 98 97 64 155 74 76 92 65 212 92 75 82 53 82 90 91 71 85 90 85 71 61 58 83 62 109 78 75 87 75 109 69 70 58 67 101 81 95 88 78 77 69 70 89 56 80 89 66 69 70 94 76 76 84 134 73 95 106 60 80 69 106 70 12010 1373.1700000000 155 12010 23 21 1372.4600000000 1374.2400000000 1.7800000000 118 10485 1.0000000000 1 1 1373.1700000000 69.1904761904 21 50 69.1904761904 False False 68 63 56 74 58 53 62 107 57 61 67 73 76 66 59 66 85 72 79 81 70 12011 1409.1100000000 155 12011 105 92 1408.6700000000 1409.6400000000 0.9700000000 131 10470 1.0000000000 2 2 1409.1100000000 100.0000000000 92 100 130.7608695652 False False 103 105 89 164 127 142 169 139 119 145 138 227 132 138 118 100 126 166 185 151 107 121 127 161 140 142 95 181 131 113 106 91 138 205 83 146 84 134 70 227 153 149 103 150 210 168 122 131 148 120 140 165 191 160 139 141 129 158 130 92 147 89 106 104 72 146 143 148 157 151 151 84 68 93 90 104 78 91 81 124 142 139 129 104 71 151 101 140 93 186 144 119 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 12012 1418.8100000000 155 12012 94 94 1418.3700000000 1419.2100000000 0.8400000000 135 6257 1.0000000000 7 8 1418.8200000000 891.7602334361 94 100 435.1276595744 False False 359 392 313 488 386 373 529 448 438 536 582 813 495 471 444 302 445 550 583 417 386 374 427 528 555 493 428 662 296 378 417 335 308 487 247 326 516 323 423 259 640 455 467 385 498 774 491 465 340 441 472 440 530 560 568 622 401 441 352 451 494 368 521 346 335 377 295 456 460 478 470 521 470 362 292 325 385 344 253 285 409 286 482 473 380 369 294 473 329 528 335 584 496 302 12013 1428.5500000000 155 12013 94 94 1428.1400000000 1428.8400000000 0.7000000000 138 6249 0.8571428571 4 7 1428.5500000000 269.6556955631 94 100 679.3404255319 False False 590 628 483 815 625 705 826 791 678 824 776 1070 732 682 656 528 671 847 960 645 545 579 625 818 898 770 668 1039 482 644 626 539 525 841 453 559 848 481 765 380 1031 700 755 606 861 1161 791 786 544 697 653 668 827 920 865 1010 598 619 548 708 769 522 750 548 504 547 451 688 657 758 739 653 744 587 441 486 586 503 389 457 588 553 735 771 627 665 501 725 454 823 519 865 775 513 12014 1455.5400000000 155 12014 94 94 1455.2100000000 1455.9000000000 0.6900000000 149 6238 1.0000000000 7 11 1455.5800000000 212.8391163300 94 100 1045.5531914893 False False 816 748 723 1473 1129 957 1384 1041 975 1488 1503 1958 1228 846 1084 712 922 1456 1545 803 706 823 924 1157 1418 1141 1252 1763 674 1023 842 979 664 1153 594 673 1432 686 1133 551 1653 890 1193 850 1360 2100 1343 1046 727 942 1053 972 1445 1489 1335 1748 835 1036 736 947 1359 674 1452 711 719 673 546 939 1246 1230 982 1237 1083 774 582 670 768 665 520 580 1392 690 1274 1629 828 1104 644 1141 672 1346 797 1379 1231 666 12015 1463.0000000000 155 12015 46 42 1462.0800000000 1464.2000000000 2.1200000000 150 553 3.5384615384 9 13 1462.9100000000 475.0968782510 42 100 243.2619047619 False False 71 746 253 208 980 62 994 163 404 152 196 124 92 416 80 108 237 233 173 167 76 365 94 148 207 90 56 194 145 104 86 164 118 200 384 71 293 317 602 68 67 509 12016 1471.1000000000 155 12016 36 33 1470.5000000000 1472.6500000000 2.1500000000 153 10384 1.0000000000 1 2 1471.0400000000 515.3894296615 33 100 443.9393939393 False False 143 699 727 269 173 756 125 750 1329 301 64 77 155 306 183 68 543 758 742 245 176 492 181 925 88 100 286 172 75 910 1355 1418 59 12017 1477.3600000000 155 12017 84 84 1476.7500000000 1478.3400000000 1.5900000000 156 736 0.8803418803 90 117 1477.3100000000 253.5263141514 84 100 665.9761904761 False False 1474 818 770 387 167 1638 771 1123 280 484 210 108 1886 165 716 671 207 391 1924 743 1451 565 531 271 170 491 780 686 163 884 456 379 1100 463 1261 777 556 313 730 186 898 359 581 284 1409 640 131 165 916 499 390 717 439 420 257 780 326 501 542 656 766 165 2114 244 1181 657 1020 994 1167 254 1197 173 1461 90 270 1722 800 319 1223 447 709 258 163 492 12018 1485.2500000000 155 12018 29 28 1484.8500000000 1487.0400000000 2.1900000000 159 10475 1.0000000000 1 1 1485.2500000000 95.3571428571 28 67 95.3571428571 False False 82 130 57 123 91 139 64 65 157 59 85 90 87 141 175 71 118 137 59 88 65 92 65 128 71 64 111 56 12019 1500.0000000000 155 12019 94 94 1499.8300000000 1500.2000000000 0.3700000000 162 5433 0.9032258064 16 31 1500.0000000000 710.2133241245 94 100 1725.1382978723 False False 1731 1900 1431 1371 1202 2710 2187 2386 3353 1834 1681 2383 1167 3028 1258 2383 2635 1627 2598 2557 2196 1376 1719 1914 2238 1072 1563 2108 1410 996 1989 1243 1372 1737 1025 1584 1653 1535 2016 1293 2149 2113 1196 1582 1597 1965 1211 986 1910 1599 1219 637 1343 1865 1857 1879 2026 1368 1301 711 1260 2173 1725 1976 1332 2064 1823 783 1220 2198 3227 1622 951 1903 1442 1617 1572 2173 1064 1643 1839 1842 1842 2602 2427 1134 2092 1508 1561 1241 1228 2054 1672 1378 12020 1509.0800000000 155 12020 17 13 1508.1900000000 1509.8700000000 1.6800000000 165 10476 1.0000000000 1 1 1509.0800000000 68.1538461538 13 50 68.1538461538 False False 79 65 91 58 78 61 54 79 54 76 52 61 78 12021 1513.8700000000 155 12021 5 5 1513.5300000000 1514.1000000000 0.5700000000 166 660 0.7551020408 14 49 1513.8300000000 568.2965357583 5 100 1555.4000000000 False False 2922 2689 769 551 846 12022 1522.2100000000 155 12022 108 81 1521.1600000000 1524.9100000000 3.7500000000 170 10477 1.0000000000 1 1 1522.2100000000 148.9382716049 81 100 148.9382716049 False False 135 119 56 95 75 139 64 127 74 765 178 149 116 142 65 91 85 137 144 168 137 85 109 91 241 379 272 170 52 160 89 276 192 218 137 115 125 312 141 191 104 251 271 186 131 140 62 336 125 118 113 104 88 99 147 81 59 180 71 113 66 80 114 125 80 119 73 104 239 199 65 406 151 120 173 105 204 68 219 73 86 12023 1528.6500000000 155 12023 62 55 1528.0000000000 1529.3100000000 1.3100000000 171 870 1.0000000000 1 2 1528.6000000000 102.7093901738 55 100 104.4363636363 False False 148 93 85 87 117 101 81 107 104 108 108 64 100 146 154 90 155 160 78 132 87 110 72 82 76 246 107 121 191 122 62 56 80 182 92 111 107 73 191 101 81 58 160 63 60 60 69 84 107 87 146 78 76 54 74 12024 1539.4600000000 155 12024 10 9 1538.8700000000 1539.8500000000 0.9800000000 174 5442 1.0000000000 2 2 1539.0000000000 100.0000000000 9 100 92.1111111111 False False 103 62 57 75 56 176 108 98 94 12025 1547.5300000000 155 12025 9 5 1545.4000000000 1549.1800000000 3.7800000000 180 10478 1.0000000000 1 1 1547.5300000000 202.0000000000 5 100 202.0000000000 False False 94 419 98 263 136 12026 1554.1800000000 155 12026 78 67 1553.6000000000 1556.7700000000 3.1700000000 184 10479 1.0000000000 1 1 1554.1800000000 109.7761194029 67 100 109.7761194029 False False 90 68 142 70 90 104 107 131 98 98 168 141 108 97 74 158 61 99 144 115 90 67 65 112 190 120 79 112 54 134 104 102 75 212 70 83 115 71 83 193 108 114 98 106 135 107 85 98 61 97 76 75 136 66 78 168 127 277 64 66 271 74 100 113 142 151 68 12027 1568.1900000000 155 12027 6 5 1568.1200000000 1568.4200000000 0.3000000000 189 10480 1.0000000000 1 1 1568.1900000000 64.8000000000 5 33 64.8000000000 False False 60 75 79 53 57 12028 1571.3600000000 155 12028 29 28 1570.4300000000 1572.0100000000 1.5800000000 191 1067 11.0000000000 1 1 1571.3600000000 445.5357142857 28 100 445.5357142857 False False 81 67 74 90 3232 51 85 110 77 58 59 1603 1704 89 64 62 62 67 113 77 68 79 74 1354 2841 75 97 62 12029 1599.4400000000 155 12029 74 58 1596.1600000000 1602.8600000000 6.7000000000 206 947 0.7500000000 4 4 1601.4800000000 111.3654960687 58 100 126.3965517241 False False 63 113 60 79 62 110 239 108 231 89 61 85 78 294 69 72 224 85 360 94 86 67 107 62 70 339 74 88 81 463 250 53 117 361 181 358 71 69 73 80 77 56 96 71 136 61 94 89 74 100 109 57 108 170 57 188 64 98 12030 1612.9600000000 155 12030 50 47 1611.7300000000 1614.3600000000 2.6300000000 210 993 2.0000000000 3 3 1612.7400000000 100.0000000000 47 100 266.5106382978 False False 435 72 66 97 250 535 99 104 105 870 616 60 104 310 248 55 194 76 104 270 282 84 262 294 318 320 355 79 51 389 668 667 71 61 95 82 88 766 58 71 572 59 598 367 346 772 81 12031 1619.1100000000 155 12031 41 33 1618.5900000000 1620.7000000000 2.1100000000 215 8643 0.6666666666 3 3 1619.0200000000 101.1226041285 33 100 95.3333333333 False False 55 115 62 132 89 59 54 98 144 77 70 74 135 73 80 74 93 61 76 139 76 127 87 58 83 110 98 111 133 137 114 82 170 12032 1629.0000000000 155 12032 54 54 1628.2000000000 1630.0800000000 1.8800000000 220 1259 0.8400000000 13 125 1629.1000000000 10193.5288910383 54 100 11201.1851851852 False False 17301 352 106 3711 3250 302 25132 26834 14790 3160 36576 30191 9883 693 2383 33718 1618 258 775 2626 13510 1168 5845 39579 19977 8279 1352 92 39301 26442 24851 587 3043 2919 358 2427 42525 94 336 2108 557 9014 1728 2088 30625 1589 903 1623 25399 15581 14110 6374 42310 4511 12033 1635.5600000000 155 12033 14 10 1633.1800000000 1636.1500000000 2.9700000000 222 10591 1.0000000000 1 1 1635.5600000000 535.5000000000 10 100 535.5000000000 False False 994 69 68 1102 497 78 109 62 580 1796 12034 1645.4000000000 155 12034 72 65 1644.8400000000 1645.9900000000 1.1500000000 228 1383 5.0000000000 1 1 1645.4000000000 184.9846153846 65 100 184.9846153846 False False 80 152 477 73 234 208 222 546 94 86 104 264 282 104 93 103 79 63 348 66 152 107 67 199 176 339 81 60 88 251 59 209 86 479 140 172 60 69 787 213 227 223 176 98 773 64 899 63 97 63 148 85 50 101 60 87 180 61 93 254 123 121 82 298 126 12035 1654.5200000000 155 12035 52 49 1654.0100000000 1655.2000000000 1.1900000000 232 6389 1.0000000000 1 3 1654.5300000000 109.3033284760 49 100 115.6734693877 False False 125 90 114 75 154 140 133 63 66 108 219 128 105 145 103 168 155 141 60 53 87 220 52 134 110 197 116 130 100 158 156 123 57 94 111 133 57 168 63 71 90 111 73 95 157 64 133 190 73 12036 1663.4800000000 155 12036 5 5 1663.2900000000 1663.6700000000 0.3800000000 236 1202 16.5000000000 2 2 1663.5300000000 100.0000000000 5 100 477.6000000000 False False 575 440 327 450 596 12037 1667.7500000000 155 12037 37 33 1666.5800000000 1669.5200000000 2.9400000000 236 1240 4.0000000000 1 1 1667.7500000000 489.6363636363 33 100 489.6363636363 False False 61 64 973 1399 59 598 65 107 945 1321 239 72 502 84 563 460 444 1550 1519 1152 343 1305 112 67 92 64 87 104 51 67 317 862 510 12038 1683.0300000000 155 12038 15 14 1682.8100000000 1683.6900000000 0.8800000000 242 6124 0.4000000000 4 5 1683.0300000000 100.0000000000 14 67 73.3571428571 False False 65 70 60 59 91 77 59 68 96 79 80 87 66 70 12039 1700.3000000000 155 12039 80 59 1696.9600000000 1702.1600000000 5.2000000000 248 1537 2.0000000000 1 1 1700.3000000000 187.4067796610 59 100 187.4067796610 False False 108 79 53 68 255 60 67 1220 75 81 106 118 174 83 82 79 1053 90 177 753 125 79 89 111 83 80 103 139 82 85 61 58 76 83 80 71 60 81 68 77 84 116 79 64 260 70 95 115 125 108 902 336 1339 317 110 65 116 81 203 12040 1706.4200000000 155 12040 18 15 1705.4500000000 1707.4500000000 2.0000000000 250 10590 1.0000000000 1 1 1706.4200000000 69.1333333333 15 50 69.1333333333 False False 81 59 56 86 51 76 103 59 69 76 65 64 64 58 70 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 12041 1709.9200000000 155 12041 92 92 1709.6200000000 1710.4300000000 0.8100000000 251 1469 0.9791666666 41 48 1709.8600000000 179.8745133713 92 100 461.5434782608 False True 363 555 499 499 426 610 716 727 776 181 536 799 637 417 334 185 328 601 946 826 608 224 641 605 701 91 122 865 439 409 218 97 389 616 334 430 601 342 386 444 964 379 535 165 438 785 502 72 238 572 414 60 600 886 697 493 508 418 258 501 558 653 254 291 172 339 96 527 554 952 208 596 437 379 348 252 98 507 137 716 573 137 626 406 409 640 457 258 175 912 474 313 12042 1722.5800000000 155 12042 41 36 1722.0000000000 1723.5000000000 1.5000000000 256 1439 14.0000000000 1 1 1722.5800000000 130.5555555555 36 100 130.5555555555 False False 93 60 675 99 67 59 124 54 122 315 207 80 74 75 64 139 61 82 181 68 61 96 151 159 75 64 55 87 182 60 560 62 122 144 61 62 12043 1733.8300000000 155 12043 6 5 1733.3900000000 1734.3000000000 0.9100000000 259 1820 1.5000000000 1 2 1733.6800000000 105.7740526917 5 100 168.6000000000 False False 235 137 131 115 225 12044 1743.0400000000 155 12044 9 8 1742.7300000000 1743.7500000000 1.0200000000 262 10587 1.0000000000 1 1 1743.0400000000 125.5000000000 8 80 125.5000000000 False False 72 274 79 160 121 60 173 65 12045 1748.0600000000 155 12045 85 64 1747.2900000000 1750.3900000000 3.1000000000 265 1795 2.0000000000 1 1 1748.0600000000 142.7656250000 64 100 142.7656250000 False False 93 103 55 257 203 132 59 360 126 167 56 135 150 71 261 165 71 103 141 250 252 164 81 54 164 196 86 97 105 75 278 134 126 359 146 82 99 196 268 392 103 77 83 119 112 88 155 93 200 107 68 80 85 65 135 222 126 74 65 123 52 294 184 115 12046 1755.2500000000 155 12046 93 92 1754.7800000000 1756.9700000000 2.1900000000 269 10588 1.0000000000 1 1 1755.2500000000 545.3260869565 92 100 545.3260869565 False False 1471 468 251 168 460 1026 844 451 394 229 267 488 669 711 1560 484 184 476 779 386 316 483 421 502 84 438 286 480 715 97 250 483 279 824 263 989 858 521 462 1387 344 384 1182 468 310 225 635 514 648 445 206 463 683 1912 656 411 734 101 190 322 202 771 526 484 1484 131 533 665 477 1137 266 499 605 911 289 493 759 487 139 315 793 97 508 494 308 521 436 515 232 734 759 863 12047 1761.2300000000 155 12047 7 7 1760.5500000000 1761.3600000000 0.8100000000 271 10589 1.0000000000 1 1 1761.2300000000 68.4285714285 7 33 68.4285714285 False False 76 60 79 61 84 58 61 12048 1767.5800000000 155 12048 42 42 1767.1100000000 1767.9300000000 0.8200000000 272 1707 0.2222222222 1 18 1767.4400000000 1138.1641033268 42 100 827.5000000000 False False 132 268 1608 1755 253 475 80 426 649 1511 805 3149 228 550 141 1587 175 175 1642 1880 1297 3753 3436 162 76 2362 569 981 436 142 56 310 105 61 205 528 171 64 504 965 923 160 12049 1776.6000000000 155 12049 22 20 1776.3200000000 1777.2700000000 0.9500000000 276 1655 5.0000000000 1 1 1776.6000000000 416.8000000000 20 100 416.8000000000 False False 63 2142 75 83 65 1057 1038 77 60 53 91 53 75 94 60 1390 84 1619 62 95 12050 1785.4200000000 155 12050 7 7 1785.0700000000 1785.9900000000 0.9200000000 278 10593 1.0000000000 1 1 1785.4200000000 77.7142857142 7 50 77.7142857142 False False 68 127 74 96 76 52 51 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 12051 1790.2400000000 155 12051 22 19 1789.3400000000 1791.9100000000 2.5700000000 280 2179 0.6533333333 35 75 1791.4600000000 2521.5260463643 19 100 2660.0526315789 False False 68 88 91 13119 60 8038 107 7499 63 69 79 62 119 61 58 85 66 7671 13138 12052 1793.2800000000 155 12052 10 10 1793.1500000000 1793.5500000000 0.4000000000 280 2267 3.0000000000 1 1 1793.2800000000 117.7000000000 10 67 117.7000000000 False False 66 157 99 63 73 242 156 58 64 199 12053 1800.0000000000 155 12053 94 94 1799.8000000000 1800.2200000000 0.4200000000 283 5781 1.0000000000 14 28 1800.0000000000 476.8717659357 94 100 2130.8085106383 False False 1894 2056 1483 1456 1301 2783 3025 2693 3219 3522 2272 2826 1865 3089 1603 2749 2902 1968 3693 2770 2303 1416 2292 2249 2604 1668 2858 2764 1461 1319 2181 2206 1468 1915 1141 1741 1812 1603 2147 1437 2999 2579 1558 1799 2133 3235 1983 1621 2047 1820 1686 1224 1652 2506 2689 3028 2270 1810 1671 1186 1339 2266 1917 2350 1400 2330 1987 1137 1762 2618 3434 1930 1538 1870 1589 1698 1836 2345 1334 1818 3154 2051 2578 4903 2578 1697 1977 2124 1576 1767 1348 3281 1897 1617 12054 1804.7400000000 155 12054 87 87 1803.3700000000 1806.5100000000 3.1400000000 284 2055 1.6666666666 5 9 1804.7700000000 584.5013850925 87 100 1512.5517241379 False False 2831 2978 1087 3974 472 2265 126 937 1692 220 389 2565 216 1374 334 1607 3702 3203 349 3706 3241 1412 1324 541 1028 79 336 2511 279 1102 133 2425 1355 1314 3735 1329 2058 783 2540 1116 3136 555 743 1296 747 313 1356 963 399 2746 943 281 392 3248 764 1357 3356 3287 3037 1203 514 1035 2893 147 431 4096 370 2183 3021 2173 1633 1032 720 2539 3187 352 262 3494 56 2915 301 2365 361 730 212 314 1466 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12055 1813.6600000000 155 12055 88 88 1812.2000000000 1814.4100000000 2.2100000000 287 1851 0.5865384615 40 104 1813.6900000000 998.4868134366 88 100 6176.6136363636 False False 4673 3242 3087 11189 11629 5590 10693 6665 6262 304 7665 10173 7874 5131 11157 526 7776 10268 7442 8102 9181 3922 7178 6661 6824 379 7141 7121 10065 2350 213 4170 7773 325 10388 10059 2628 7834 3229 7221 3922 7894 2230 7678 7428 6843 4534 7942 10565 11556 7171 7025 7215 4311 9558 361 11790 9488 9370 445 1445 1823 4080 12602 11009 7587 11465 3767 3193 4960 3176 3612 148 3963 155 4883 11260 261 5221 9888 8095 7437 4922 8532 2569 7029 8679 345 12056 1816.8400000000 155 12056 22 22 1815.3700000000 1817.7500000000 2.3800000000 287 1881 3.2857142857 1 7 1817.4800000000 1274.6403673765 22 100 7029.3181818181 False False 10183 6265 3282 8484 8671 7214 4707 6721 8400 4286 6637 8345 5041 4094 7009 6844 7341 8122 10072 11158 5485 6284 12057 1835.6800000000 155 12057 5 5 1835.4600000000 1835.8000000000 0.3400000000 294 1829 0.7282608695 22 92 1835.6200000000 738.1867640090 5 100 1444.8000000000 False False 2762 1181 969 383 1929 12058 1840.1500000000 155 12058 61 54 1838.6900000000 1841.1900000000 2.5000000000 296 2666 27.0000000000 1 1 1840.1500000000 375.4074074074 54 100 375.4074074074 False False 70 102 81 115 97 72 6493 65 120 103 54 53 92 65 135 75 89 82 73 117 2085 91 108 87 1940 121 78 101 173 67 278 121 84 97 92 150 113 87 55 68 82 105 210 77 106 73 725 71 65 4054 111 125 133 186 12059 1848.3400000000 155 12059 8 8 1847.3300000000 1848.6600000000 1.3300000000 301 2575 11.0000000000 1 1 1848.3400000000 249.6250000000 8 100 249.6250000000 False False 638 138 182 52 192 101 488 206 12060 1851.0800000000 155 12060 41 40 1849.9500000000 1851.8000000000 1.8500000000 301 2574 42.0000000000 1 1 1851.0800000000 367.4500000000 40 100 367.4500000000 False False 248 94 94 59 299 66 854 495 105 408 91 267 62 93 1332 1206 195 60 1399 928 1060 97 76 120 173 928 579 60 54 635 81 71 72 151 311 96 643 266 787 83 12061 1856.3500000000 155 12061 14 13 1855.8500000000 1856.9900000000 1.1400000000 303 10592 1.0000000000 1 1 1856.3500000000 73.6153846153 13 83 73.6153846153 False False 82 85 74 70 59 75 76 55 98 73 64 65 81 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 12062 1860.6100000000 155 12062 36 35 1859.8000000000 1861.1000000000 1.3000000000 304 2385 0.4844720496 96 161 1860.5200000000 912.8940230176 35 100 449.9714285714 False False 287 107 78 255 291 69 60 994 474 128 53 437 219 225 57 166 1463 1239 223 89 1434 976 1282 56 71 202 970 681 759 188 311 280 659 194 772 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 12063 1865.8600000000 155 12063 5 5 1865.8400000000 1865.9800000000 0.1400000000 305 2318 0.8727272727 8 110 1865.8400000000 3308.4104167409 5 100 5721.8000000000 False False 6822 5765 3383 4752 7887 12064 1876.7300000000 155 12064 62 51 1872.0400000000 1877.6400000000 5.6000000000 308 3277 4.0000000000 1 1 1876.7300000000 436.0000000000 51 100 436.0000000000 False False 196 66 119 113 104 1428 331 71 359 74 57 353 435 97 126 327 1008 329 64 765 1503 1334 171 110 1524 63 1157 951 437 301 146 255 867 357 65 63 81 75 884 78 104 1153 347 73 1606 677 255 302 754 62 59 12065 1881.7800000000 155 12065 74 68 1881.0400000000 1882.3300000000 1.2900000000 311 3064 0.4814814814 24 81 1881.8200000000 2516.0461117137 68 100 549.6029411764 False False 1480 75 59 69 152 403 203 358 92 1366 156 84 74 110 3010 2260 75 118 481 361 918 419 84 214 184 157 1170 343 98 556 81 153 184 544 427 113 298 69 61 488 2762 2911 121 247 85 97 80 86 88 90 238 2793 112 96 94 230 96 114 218 1867 275 122 2189 1257 304 64 3022 168 12066 1883.6700000000 155 12066 5 5 1883.3200000000 1883.9800000000 0.6600000000 311 3122 7.5000000000 1 2 1883.8200000000 218.2433512199 5 100 330.4000000000 False False 399 294 183 336 440 12067 1893.4200000000 155 12067 18 16 1892.9700000000 1894.0000000000 1.0300000000 313 3296 0.5652173913 22 23 1893.5800000000 100.0000000000 16 67 113.1875000000 False False 174 79 73 56 91 67 131 104 62 77 351 64 275 64 75 68 12068 1900.0000000000 155 12068 94 94 1899.7800000000 1900.2400000000 0.4600000000 314 5485 0.9500000000 16 40 1900.0000000000 1071.7187762275 94 100 3471.3510638297 False False 3538 3409 2120 2753 2234 4596 5042 5095 5345 4642 3323 4746 3014 5206 2726 4278 4862 3198 6102 5247 3763 2336 4006 3906 4757 2211 3766 4684 2424 2016 3542 2841 2384 3491 1727 3093 3509 2870 3715 2255 5064 4347 2850 2783 3966 4656 2844 2090 3122 3164 2570 1451 2852 4215 4777 5102 3660 3074 2744 1592 2572 3960 3516 3782 2337 3605 3386 1502 2759 4371 6415 3258 2213 3087 2523 2832 3025 3569 1863 2857 4163 3657 4201 5992 4479 2501 3745 3725 2622 2517 1914 5721 3248 2695 12069 1909.0000000000 155 12069 10 9 1907.4700000000 1909.7000000000 2.2300000000 315 10584 1.0000000000 1 1 1909.0000000000 229.4444444444 9 100 229.4444444444 False False 328 67 857 283 64 58 58 239 111 12070 1915.2200000000 155 12070 5 5 1914.3000000000 1915.9800000000 1.6800000000 316 10583 1.0000000000 1 1 1915.2200000000 2966.6000000000 5 100 2966.6000000000 False False 10452 816 168 166 3231 12071 1920.6800000000 155 12071 5 5 1920.1600000000 1920.9200000000 0.7600000000 316 2676 1.0000000000 7 10 1920.8400000000 100.0000000000 5 50 125.4000000000 False False 86 79 60 186 216 12072 1927.8800000000 155 12072 5 5 1927.3400000000 1928.7700000000 1.4300000000 322 10581 1.0000000000 1 1 1927.8800000000 104.6000000000 5 33 104.6000000000 False False 83 55 69 135 181 12073 1932.7600000000 155 12073 8 8 1932.0000000000 1933.0100000000 1.0100000000 323 10582 1.0000000000 1 1 1932.7600000000 67.6250000000 8 33 67.6250000000 False False 98 57 59 79 72 50 67 59 12074 1940.1900000000 155 12074 89 87 1939.2400000000 1940.7400000000 1.5000000000 326 2940 28.0000000000 2 2 1940.2000000000 100.0000000000 87 100 1372.2528735632 False False 461 407 400 2199 1043 912 1397 2002 672 513 2341 2632 1156 690 1341 217 424 2526 3169 794 609 650 2285 1946 3291 492 3792 467 664 419 140 378 4319 100 788 3361 242 1787 342 6074 356 3042 345 3615 4048 2642 775 2616 1429 1807 4160 2411 2567 466 1810 95 1355 606 3150 233 202 276 419 749 1716 752 1397 468 385 1106 431 491 994 151 515 1258 514 1033 490 597 2028 537 2332 436 3194 1853 92 12075 1946.9100000000 155 12075 11 11 1946.7000000000 1947.4000000000 0.7000000000 327 3004 0.2692307692 23 26 1946.5800000000 188.5598475818 11 83 121.3636363636 False False 123 143 199 112 81 171 91 153 102 78 82 12076 1950.3100000000 155 12076 7 6 1949.8700000000 1951.2100000000 1.3400000000 328 10580 1.0000000000 1 1 1950.3100000000 69.3333333333 6 33 69.3333333333 False False 87 59 71 58 77 64 12077 1959.8900000000 155 12077 44 43 1959.2400000000 1960.6700000000 1.4300000000 332 5909 0.0909090909 4 33 1959.7400000000 221.8848397664 43 83 139.8139534883 False False 134 92 130 313 369 64 78 445 81 110 91 120 54 73 111 83 75 156 60 157 82 580 364 92 92 274 73 75 108 60 70 84 71 118 59 77 76 84 183 57 71 395 71 12078 1978.2500000000 155 12078 20 17 1977.5100000000 1979.0800000000 1.5700000000 336 10579 1.0000000000 1 1 1978.2500000000 75.4117647058 17 83 75.4117647058 False False 67 92 98 66 99 72 64 66 67 50 109 67 89 62 60 57 97 12079 1984.0200000000 155 12079 6 5 1983.8100000000 1984.4900000000 0.6800000000 338 3740 0.9551282051 111 156 1984.1200000000 386.8460263872 5 100 551.0000000000 False False 752 534 319 357 793 12080 1987.4200000000 155 12080 33 32 1986.6600000000 1988.1300000000 1.4700000000 338 3745 0.2000000000 11 25 1987.3800000000 176.1728249691 32 100 95.6875000000 False False 65 58 66 76 106 60 61 60 188 106 98 118 81 57 95 109 106 142 75 73 63 78 115 138 190 52 71 110 97 112 157 79 12081 1997.3900000000 155 12081 67 66 1996.3200000000 1998.8300000000 2.5100000000 341 3838 6.5000000000 1 2 1997.3500000000 100.0000000000 66 100 151.5151515151 False False 83 253 266 140 117 55 187 219 195 114 486 148 92 105 334 112 91 227 80 183 181 130 105 177 153 91 122 125 109 147 76 300 132 78 210 110 170 120 238 235 116 95 56 92 204 231 269 64 159 158 130 150 64 96 79 132 179 104 74 171 215 139 122 56 205 144 12082 2002.8500000000 155 12082 7 6 2002.6600000000 2003.5700000000 0.9100000000 344 10586 1.0000000000 1 1 2002.8500000000 76.8333333333 6 67 76.8333333333 False False 101 80 72 69 81 58 12083 2016.1800000000 155 12083 77 67 2013.3600000000 2023.1000000000 9.7400000000 347 5473 0.6666666666 1 3 2014.5700000000 239.9234150221 67 100 256.0149253731 False False 433 256 122 870 72 453 159 115 98 268 167 185 101 142 273 421 207 459 154 438 609 235 116 822 130 136 347 187 673 177 391 427 118 95 874 289 136 56 425 95 288 558 67 227 53 158 176 72 148 114 76 387 97 150 113 74 92 128 780 200 538 72 455 57 86 160 96 12084 2033.8700000000 155 12084 5 5 2033.8200000000 2034.1500000000 0.3300000000 354 3411 2.2500000000 2 4 2033.8800000000 110.6031124608 5 100 212.2000000000 False False 277 81 113 391 199 12085 2045.5300000000 155 12085 9 9 2044.9100000000 2045.9100000000 1.0000000000 359 10585 1.0000000000 1 1 2045.5300000000 68.7777777777 9 60 68.7777777777 False False 94 72 80 54 66 53 71 52 77 12086 2065.2800000000 155 12086 6 5 2064.7100000000 2065.4400000000 0.7300000000 368 7996 0.3333333333 7 9 2065.0300000000 103.0258646616 5 67 111.0000000000 False False 114 60 184 118 79 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12087 2079.0500000000 155 12087 88 88 2078.3900000000 2080.4400000000 2.0500000000 374 3443 0.7272727272 40 99 2079.0900000000 545.1899735920 88 100 3661.6363636363 False False 1413 1164 9269 1639 13358 18770 1677 2669 18616 5408 1996 2549 1352 1242 15990 539 1570 2356 2879 1969 1851 839 2547 1910 2642 5013 2764 1162 609 6386 5054 1761 3058 209 1648 2899 943 1937 879 4515 1341 2061 534 2709 3552 1707 1001 2087 19386 1350 3015 2360 2946 1403 1673 361 1316 1692 2094 420 8790 988 1143 704 18750 2030 17771 14236 1011 1590 1351 756 182 1621 1823 1318 2323 6591 2589 604 1305 2108 788 1482 494 3129 18380 308 12088 2091.7100000000 155 12088 8 8 2091.2600000000 2092.0400000000 0.7800000000 378 3621 4.3333333333 1 3 2091.6600000000 100.0000000000 8 80 257.7500000000 False False 617 295 256 55 70 65 624 80 12089 2098.3800000000 155 12089 5 5 2097.9100000000 2098.7200000000 0.8100000000 380 3654 1.6666666666 3 3 2098.3800000000 100.0000000000 5 100 99.4000000000 False False 115 106 60 74 142 12090 2136.3400000000 155 12090 73 73 2135.2000000000 2136.7900000000 1.5900000000 394 4418 0.7804878048 8 41 2136.3300000000 2725.4540218233 73 100 789.6575342465 False False 429 1054 151 1375 109 271 736 406 60 752 1696 707 389 213 1198 1582 1275 592 1193 222 604 667 1973 1160 901 124 281 1861 1407 1546 296 450 986 2768 1282 1490 157 1732 1198 753 269 695 157 1158 1106 1057 1341 1231 500 1136 1169 1462 122 155 1112 254 632 198 284 1048 305 144 258 411 494 245 1029 893 306 653 104 1323 348 12091 2142.3000000000 155 12091 72 72 2141.6000000000 2144.4600000000 2.8600000000 395 4309 19.5714285714 1 7 2142.3800000000 18030.2388047477 72 100 30465.8888888889 False False 6343 43424 7272 72082 5629 14334 33430 23153 11718 89872 10978 5729 11188 58269 79084 22241 9507 59926 3125 17789 21696 97600 20425 40988 6126 10243 91549 72443 72254 4269 10465 43497 111003 56691 74945 2018 84497 22657 12361 3412 31210 9198 55457 19513 19075 24547 59276 22444 55494 59925 73990 6580 4696 54589 14207 10119 9622 15560 47041 6648 1488 3311 14665 8184 2712 47523 14212 4246 10193 1751 23873 17963 12092 2159.0000000000 155 12092 34 28 2157.9000000000 2159.7400000000 1.8400000000 400 4271 0.1739130434 32 46 2159.0800000000 257.8633336391 28 100 108.2857142857 False False 89 70 54 56 84 114 68 274 140 66 65 68 72 74 65 94 72 51 191 274 74 81 121 135 170 83 52 275 12093 2181.2200000000 155 12093 20 19 2180.5900000000 2182.0300000000 1.4400000000 402 4504 0.2941176470 8 17 2181.1900000000 144.4017735040 19 83 88.8947368421 False False 61 66 52 103 70 67 94 95 93 150 77 97 116 96 88 87 84 76 117 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 12094 2200.0000000000 155 12094 94 94 2199.7600000000 2200.2900000000 0.5300000000 411 5530 1.0000000000 14 47 2200.0000000000 1445.6452913247 94 100 3787.5744680851 False False 3713 4039 2111 3009 1922 5948 5050 5422 6461 4632 3097 6931 2620 6036 3240 4588 6146 4112 6421 5856 4817 2761 4618 4256 4853 2673 3649 4948 2679 1762 5049 2519 2545 3936 1531 3697 3302 3015 3645 2795 6174 5710 2868 3307 4000 5422 2741 2011 3491 3869 2627 1332 3143 4297 4726 6075 4674 3243 2685 1328 2789 4435 3877 3753 2773 4464 3892 1279 2528 5272 6467 3927 2073 3796 2978 2902 3355 4207 1558 3316 3517 3716 3923 6370 5108 2493 4162 3645 2639 2597 1973 6397 3455 2269 12095 2225.0700000000 155 12095 47 37 2223.2600000000 2225.8600000000 2.6000000000 420 4492 1.3333333333 3 3 2224.8000000000 100.0000000000 37 100 95.8918918918 False False 72 69 85 74 99 80 91 155 69 88 116 94 141 109 72 57 55 166 82 77 114 134 85 69 135 123 129 65 81 84 66 100 63 64 83 120 182 12096 2231.7900000000 155 12096 13 10 2230.9000000000 2232.5900000000 1.6900000000 423 4481 3.0000000000 1 1 2231.7900000000 73.3000000000 10 83 73.3000000000 False False 97 62 62 61 53 58 104 82 64 90 12097 2244.7800000000 155 12097 82 75 2243.0200000000 2246.9100000000 3.8900000000 427 4053 8.0000000000 1 1 2244.7800000000 230.1200000000 75 100 230.1200000000 False False 64 158 128 504 109 228 275 286 930 129 492 142 201 208 340 475 215 131 393 81 249 188 329 258 175 226 77 102 266 418 255 106 154 142 387 154 223 75 259 216 136 82 231 124 450 237 185 224 210 106 55 447 419 612 82 77 135 170 171 118 188 174 155 64 70 105 164 1103 157 284 165 98 110 229 174 12098 2265.6000000000 155 12098 13 13 2265.4000000000 2267.1100000000 1.7100000000 432 3945 1.5000000000 1 2 2265.7000000000 145.4851160266 13 83 97.9230769230 False False 80 105 61 109 73 112 61 95 98 103 203 97 76 12099 2273.5300000000 155 12099 7 7 2272.3000000000 2274.1200000000 1.8200000000 435 10613 1.0000000000 1 1 2273.5300000000 68.1428571428 7 100 68.1428571428 False False 56 69 92 79 64 58 59 12100 2286.1600000000 155 12100 62 61 2284.3400000000 2288.8100000000 4.4700000000 438 4067 0.9178082191 14 146 2286.2100000000 3822.1882031222 61 100 18024.1311475410 False False 18034 11459 16024 16008 25814 22866 28828 14074 12274 20864 33635 26060 13570 7078 19532 15601 32742 34496 9150 3267 29851 17528 22461 11479 12976 11744 36853 15590 24476 4342 28508 36185 27819 7741 11166 14342 35923 33886 34485 16156 5616 13679 13694 18965 90 2651 14175 25099 12897 7839 4153 7810 6842 23086 8384 11200 32956 11296 23341 3595 37217 12101 2291.1600000000 155 12101 60 60 2290.4000000000 2293.3100000000 2.9100000000 438 4062 0.8023255813 16 86 2291.2600000000 8206.8381232544 60 100 2560.5833333333 False False 2418 1014 1347 1431 2899 1909 5171 1203 952 1619 10998 3877 1063 578 1702 1282 3833 5181 736 294 2954 1423 2305 1577 1119 1056 6469 1338 2256 401 2709 6012 3141 626 909 1131 5207 9419 12038 1376 488 1130 1222 1488 178 1143 4277 1104 654 304 599 526 3126 686 902 6756 1459 2334 330 11956 12102 2301.7800000000 155 12102 64 54 2301.1600000000 2303.9900000000 2.8300000000 440 4647 0.3392857142 25 112 2301.7300000000 1892.8310504543 54 100 316.1296296296 False False 483 76 104 86 165 153 154 843 70 76 93 1602 742 61 78 80 218 56 262 75 201 82 142 326 66 90 323 111 156 149 318 172 63 103 76 252 1432 1856 88 72 81 102 72 736 70 59 55 73 681 134 1148 328 135 1842 12103 2325.0800000000 155 12103 5 5 2324.3800000000 2325.6600000000 1.2800000000 450 10614 1.0000000000 1 1 2325.0800000000 91.6000000000 5 80 91.6000000000 False False 155 57 96 94 56 12104 2352.5800000000 155 12104 21 17 2351.5900000000 2354.4400000000 2.8500000000 462 5632 0.6000000000 5 5 2352.5800000000 150.8400135748 17 100 90.7647058823 False False 174 83 89 62 119 72 70 68 72 97 71 69 77 127 149 73 71 12105 2359.5800000000 155 12105 46 42 2358.5700000000 2360.1500000000 1.5800000000 463 4762 0.1764705882 15 34 2359.5400000000 162.6528493930 42 100 80.7380952380 False False 86 88 59 56 87 59 82 111 64 73 79 118 99 89 71 124 58 57 65 123 62 81 110 96 55 65 92 145 77 54 75 61 61 57 71 68 66 87 78 95 129 58 12106 2369.3500000000 155 12106 5 5 2369.1400000000 2369.7200000000 0.5800000000 466 4738 0.7195121951 21 82 2369.3500000000 511.9552044913 5 100 814.6000000000 False False 1076 661 577 279 1480 12107 2409.0000000000 155 12107 5 5 2408.7600000000 2409.2200000000 0.4600000000 481 4531 0.8095238095 29 84 2409.0200000000 597.4932429536 5 100 996.2000000000 False False 1282 1015 650 444 1590 12108 2411.6700000000 155 12108 23 21 2410.8900000000 2412.3100000000 1.4200000000 481 6193 0.1875000000 11 16 2411.6700000000 138.3062132800 21 100 73.0000000000 False False 64 80 60 59 71 81 73 89 65 65 60 118 54 97 67 76 61 65 79 71 78 12109 2442.9200000000 155 12109 30 28 2442.0300000000 2443.8700000000 1.8400000000 491 5883 0.6666666666 1 3 2442.9500000000 110.1209931359 28 80 76.5357142857 False False 57 67 85 103 152 80 71 63 86 58 77 80 81 55 78 113 72 54 76 71 59 76 87 67 88 55 70 62 12110 2448.7200000000 155 12110 7 5 2448.0700000000 2449.4300000000 1.3600000000 491 10611 1.0000000000 1 1 2448.7200000000 147.2000000000 5 100 147.2000000000 False False 109 214 107 95 211 12111 2450.7900000000 155 12111 7 5 2450.3200000000 2451.5100000000 1.1900000000 491 10612 1.0000000000 2 2 2451.2600000000 100.0000000000 5 100 151.8000000000 False False 86 181 122 95 275 12112 2458.3700000000 155 12112 9 8 2457.6300000000 2459.5400000000 1.9100000000 492 5572 0.5333333333 15 30 2458.3400000000 854.4737805974 8 100 706.1250000000 False False 64 1296 1183 819 58 517 1644 68 12113 2481.3000000000 155 12113 64 58 2480.6100000000 2482.3600000000 1.7500000000 501 10616 1.0000000000 1 1 2481.3000000000 115.7241379310 58 100 115.7241379310 False False 65 109 65 123 163 90 128 171 147 63 115 65 126 192 87 116 169 136 116 212 81 59 121 77 96 60 90 69 180 65 104 105 254 152 128 89 111 200 176 199 85 80 93 109 125 91 137 99 71 63 57 57 79 108 166 101 197 120 12114 2493.4800000000 155 12114 11 11 2493.2600000000 2493.8100000000 0.5500000000 505 6370 0.6666666666 5 6 2493.7800000000 108.9845934337 11 100 121.3636363636 False False 77 110 69 396 86 80 78 132 90 84 133 12115 2569.6300000000 155 12115 11 10 2568.6500000000 2571.8800000000 3.2300000000 524 6180 0.3636363636 9 11 2569.4600000000 152.2009890434 10 50 93.9000000000 False False 60 71 112 51 123 76 59 207 98 82 12116 2586.7300000000 155 12116 6 6 2586.2600000000 2586.8900000000 0.6300000000 527 6588 1.0000000000 2 4 2586.5800000000 105.5766650463 6 33 75.8333333333 False False 74 81 96 69 63 72 12117 2604.4800000000 155 12117 47 42 2603.6600000000 2605.6000000000 1.9400000000 530 6160 0.4444444444 9 9 2604.8800000000 100.0000000000 42 80 91.6666666666 False False 92 68 125 89 83 90 160 131 86 72 68 77 77 107 52 66 117 55 78 60 114 104 123 139 55 74 72 133 115 142 66 71 66 64 84 74 71 132 103 120 60 115 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 12118 2621.2100000000 155 12118 88 88 2619.3100000000 2622.6800000000 3.3700000000 531 5012 0.6558441558 13 154 2621.2200000000 12291.8099203391 88 100 33284.5795454545 False False 31514 27013 16167 42280 30816 46279 48542 46768 39066 5353 50245 36068 42435 33326 45024 19147 21587 49323 54242 43166 34054 17390 52885 49379 52199 3554 50048 18783 32635 24996 2721 14468 56139 8269 32901 53287 19362 45179 18181 40853 31831 53896 10433 56761 42579 52738 19505 44096 37795 39781 47881 54457 55981 29866 37600 11642 53494 28737 41599 13865 13963 15550 23104 45461 52452 46564 45190 33779 18153 24872 19463 14911 4957 24104 3582 35897 51914 7619 37460 33814 26942 47165 17830 44989 8999 53686 45660 10782 12119 2624.4900000000 155 12119 8 8 2623.9800000000 2624.8700000000 0.8900000000 532 8437 0.3500000000 8 20 2624.4900000000 572.3869703762 8 83 32836.6250000000 False False 32682 19978 45083 30312 32364 28892 42835 30547 12120 2668.1800000000 155 12120 24 23 2667.1500000000 2668.9900000000 1.8400000000 546 4936 0.4166666666 17 60 2668.1800000000 569.0513937643 23 100 251.5652173913 False False 80 468 351 213 390 196 132 191 102 451 91 70 74 155 127 602 66 87 788 148 755 92 157 12121 2692.0900000000 155 12121 9 9 2691.4000000000 2692.5400000000 1.1400000000 554 6166 0.5714285714 7 7 2692.4000000000 100.0000000000 9 100 99.5555555555 False False 93 94 92 57 116 56 81 175 132 12122 2693.8000000000 155 12122 6 6 2693.3300000000 2694.0900000000 0.7600000000 554 6177 2.0000000000 1 1 2693.8000000000 121.8333333333 6 100 121.8333333333 False False 80 55 124 105 217 150 12123 2705.7400000000 155 12123 9 9 2704.8000000000 2706.6400000000 1.8400000000 557 10615 1.0000000000 1 1 2705.7400000000 69.1111111111 9 20 69.1111111111 False False 82 95 64 74 74 71 53 53 56 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 12124 2716.3600000000 155 12124 5 5 2716.2100000000 2716.6500000000 0.4400000000 561 4902 0.8550724637 19 138 2716.5000000000 1409.4982328951 5 100 1406.0000000000 False False 1315 933 1074 724 2984 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 12125 2721.8800000000 155 12125 83 76 2721.1900000000 2723.1300000000 1.9400000000 562 4831 1.8571428571 11 21 2721.9200000000 3837.8682351596 76 100 461.9078947368 False False 57 144 90 278 126 171 280 217 135 4566 194 315 92 88 206 174 184 305 176 180 211 271 443 2940 398 130 74 146 2473 439 85 179 427 62 160 116 750 147 431 528 459 242 155 160 252 370 109 153 206 141 124 247 189 270 129 78 148 108 239 72 186 127 146 69 2997 76 179 8026 88 90 103 105 194 144 234 102 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 12126 2733.6500000000 155 12126 19 17 2732.4000000000 2734.2300000000 1.8300000000 565 4805 0.3170731707 22 41 2733.5600000000 266.6877654520 17 100 131.5294117647 False False 97 133 125 97 288 53 59 60 59 100 233 293 101 136 74 136 192 12127 2742.2200000000 155 12127 5 5 2741.8600000000 2742.9000000000 1.0400000000 567 4866 0.7727272727 27 44 2742.4400000000 347.8895044229 5 100 364.6000000000 False False 336 234 287 206 760 12128 2789.5800000000 155 12128 75 65 2787.1000000000 2792.4100000000 5.3100000000 576 10599 1.0000000000 1 1 2789.5800000000 149.9538461538 65 100 149.9538461538 False False 217 74 257 199 161 141 348 288 63 144 143 172 143 64 105 234 165 259 87 59 176 84 106 229 52 170 62 111 305 262 75 117 102 324 67 78 90 76 239 60 278 102 153 139 98 68 109 139 80 79 129 217 112 105 131 71 223 94 78 321 277 140 146 287 63 12129 2800.0000000000 155 12129 94 94 2799.7100000000 2800.3400000000 0.6300000000 578 5699 0.9534883720 13 43 2800.0000000000 784.0800316681 94 100 1918.2340425531 False False 2142 1679 979 1463 562 3168 3160 2836 2840 2863 1003 3793 1335 2954 1686 2480 2659 1837 3014 3167 2596 1467 2682 2222 1936 1881 1444 2661 872 776 3057 1290 1189 1457 822 1917 1368 1053 1764 1240 3535 3023 1615 1800 1958 3238 1522 1280 1611 1533 1318 821 1785 2761 2291 3514 2115 1405 1737 1016 1578 2202 1632 2222 872 2236 1667 857 1688 2429 2993 2034 1138 1854 1345 1400 1870 1764 745 1312 1524 2025 2049 3334 3243 1647 1978 1571 1111 1140 1025 3472 1905 1260 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 12130 2806.9900000000 155 12130 5 5 2806.8600000000 2807.2100000000 0.3500000000 579 5267 0.7272727272 23 55 2807.0300000000 370.2507990168 5 100 667.4000000000 False False 885 439 377 469 1167 12131 2818.6100000000 155 12131 5 5 2817.4600000000 2818.8000000000 1.3400000000 581 10598 1.0000000000 1 1 2818.6100000000 85.8000000000 5 80 85.8000000000 False False 79 80 72 135 63 12132 2819.7100000000 155 12132 5 5 2819.5700000000 2819.8600000000 0.2900000000 581 10600 1.0000000000 1 1 2819.7100000000 86.2000000000 5 20 86.2000000000 False False 74 89 101 70 97 12133 2833.1500000000 155 12133 5 5 2832.7200000000 2833.5200000000 0.8000000000 585 5158 0.8395061728 24 162 2833.0900000000 3168.4322659814 5 100 4904.4000000000 False False 5030 2426 3634 2526 10906 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 12134 2866.3000000000 155 12134 6 5 2865.8400000000 2866.6300000000 0.7900000000 593 5203 0.7200000000 20 75 2866.2700000000 678.1108016352 5 100 808.2000000000 False False 785 426 617 432 1781 12135 3085.4000000000 155 12135 53 48 3084.0200000000 3087.1000000000 3.0800000000 638 5241 1.5000000000 1 2 3085.4100000000 106.5775264012 48 100 110.5208333333 False False 113 89 121 203 72 88 143 94 78 182 127 83 141 155 201 109 63 116 69 96 164 61 54 82 72 82 113 65 109 172 79 118 102 190 125 116 118 55 208 83 113 62 84 109 62 162 102 100 12136 3200.0000000000 155 12136 95 94 3198.8600000000 3200.4500000000 1.5900000000 663 5641 0.7878787878 14 33 3200.0000000000 441.0225801096 94 100 980.6914893617 False False 1526 518 421 422 149 2549 1372 929 1044 2030 189 2223 790 959 1183 1166 944 806 1063 2123 1564 1075 1916 1419 559 1498 373 1547 225 231 2114 724 752 400 485 1309 363 306 641 782 2473 2182 644 896 704 2420 869 544 629 502 649 599 1074 1643 1239 2529 758 596 1090 708 1024 1657 374 914 191 853 737 546 954 703 1334 1092 433 853 677 654 815 549 270 425 331 1130 688 1758 2158 1012 694 548 370 261 423 2368 1154 798 12137 3347.1000000000 155 12137 76 62 3344.0600000000 3349.8400000000 5.7800000000 697 5132 0.2878787878 21 66 3346.2800000000 1605.3518498331 62 100 364.0806451612 False False 83 55 372 59 371 122 87 195 1946 52 648 465 98 75 272 351 947 127 436 162 181 102 459 281 66 71 1073 96 350 158 64 89 248 68 127 114 439 175 163 510 173 928 1097 82 370 492 627 55 137 307 94 70 70 732 129 3503 71 480 356 103 807 133 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 12138 3600.0000000000 155 12138 99 94 3598.7800000000 3601.0300000000 2.2500000000 769 5661 0.8461538461 13 26 3600.0000000000 929.7760953446 94 100 701.7872340425 False False 1405 209 534 237 71 3148 769 415 453 2728 93 1358 668 469 1111 655 417 360 388 1123 1147 828 1500 1434 288 1807 124 1075 93 110 1428 508 583 183 375 961 170 155 321 598 2448 1598 374 460 359 3099 790 316 307 215 370 478 752 1043 838 2765 431 277 580 576 692 1713 182 452 82 388 381 380 620 258 615 554 256 437 385 431 317 266 153 198 126 1022 293 1301 1700 665 356 260 155 111 225 1393 1010 216 12139 995.2200000000 156 12139 36 26 994.0200000000 999.5900000000 5.5700000000 5 10594 1.0000000000 1 1 995.2200000000 83.7692307692 26 67 83.7692307692 False False 108 72 75 137 75 71 81 68 184 61 70 78 101 58 74 71 76 74 66 71 84 78 63 107 86 89 12140 1004.8900000000 156 12140 187 93 1002.9500000000 1005.8700000000 2.9200000000 7 10596 1.0000000000 1 1 1004.8900000000 403.3655913978 93 100 403.3655913978 False False 279 320 317 390 407 586 455 518 482 151 349 829 386 701 299 585 540 311 606 411 286 441 561 470 564 454 93 378 457 284 320 107 313 386 413 295 436 380 369 309 511 578 387 308 267 584 267 499 324 480 337 479 439 374 648 369 417 411 223 230 340 634 367 418 224 379 534 535 281 510 477 177 531 492 364 188 280 531 411 238 199 372 391 498 365 402 418 406 492 242 695 526 226 12141 1021.6200000000 156 12141 97 94 1020.0100000000 1021.9200000000 1.9100000000 11 10597 1.0000000000 1 1 1021.6200000000 272.4893617021 94 100 272.4893617021 False False 242 287 231 310 330 215 199 280 280 66 335 306 260 310 239 264 296 357 310 289 299 260 315 265 302 257 104 341 310 276 354 100 296 249 250 284 289 247 252 225 341 328 256 286 319 270 254 220 334 323 303 227 267 289 313 253 239 276 259 261 251 247 313 254 279 357 286 263 225 330 300 306 234 307 192 303 274 347 272 235 77 319 383 89 280 249 254 342 313 305 237 326 285 281 12142 1024.5500000000 156 12142 32 32 1024.1500000000 1025.1100000000 0.9600000000 12 10595 1.0000000000 1 1 1024.5500000000 84.9375000000 32 100 84.9375000000 False False 81 69 90 71 151 62 64 114 68 69 70 93 58 134 85 75 81 66 94 67 61 88 70 55 70 71 61 58 95 77 256 94 12143 1044.1400000000 156 12143 6 5 1043.1100000000 1044.6100000000 1.5000000000 20 6134 1.0000000000 2 4 1044.1000000000 408.1822132689 5 100 3982.8000000000 False False 2776 7429 6276 591 2842 12144 1048.9100000000 156 12144 14 8 1047.1300000000 1049.5900000000 2.4600000000 20 10606 1.0000000000 1 1 1048.9100000000 200.2500000000 8 100 200.2500000000 False False 316 68 544 165 94 178 166 71 12145 1051.0000000000 156 12145 6 5 1050.4900000000 1051.6400000000 1.1500000000 20 10605 1.0000000000 1 1 1051.0000000000 226.0000000000 5 100 226.0000000000 False False 365 171 217 243 134 12146 1054.1500000000 156 12146 23 5 1052.5000000000 1056.8600000000 4.3600000000 20 10604 1.0000000000 1 1 1054.1500000000 271.6000000000 5 100 271.6000000000 False False 281 249 186 413 229 12147 1060.6200000000 156 12147 5 5 1060.5900000000 1060.9000000000 0.3100000000 21 27 0.6956521739 2 46 1060.6400000000 51044.1565081799 5 100 179038.0000000000 False False 163754 175338 178838 129548 247712 12148 1087.2200000000 156 12148 94 75 1085.0300000000 1090.0300000000 5.0000000000 27 10610 1.0000000000 1 1 1087.2200000000 120.9200000000 75 100 120.9200000000 False False 81 82 131 148 219 77 70 164 519 79 105 71 76 137 93 58 76 209 108 113 65 82 68 163 154 85 84 210 53 73 62 78 62 104 67 67 75 88 194 88 60 94 169 75 171 226 201 73 73 105 82 60 109 63 184 130 97 161 79 59 68 67 59 184 101 112 525 259 57 55 183 101 184 238 67 12149 1134.6400000000 156 12149 88 87 1133.5000000000 1135.7800000000 2.2800000000 36 10609 1.0000000000 1 1 1134.6400000000 838.9425287356 87 100 838.9425287356 False False 214 471 158 456 711 1251 584 723 930 3314 651 1798 257 1348 251 651 1113 851 1365 1318 884 238 1061 390 803 5834 1523 508 553 871 859 179 1174 798 586 360 174 105 2192 1194 596 862 690 930 112 614 583 456 201 1222 1077 1156 186 549 468 363 405 598 651 868 374 652 391 1317 585 898 369 518 285 815 1202 291 365 3729 190 1213 1282 1489 586 268 819 372 547 150 1914 398 681 12150 1147.8200000000 156 12150 64 51 1146.5900000000 1149.1700000000 2.5800000000 40 10608 1.0000000000 1 1 1147.8200000000 79.1568627450 51 83 79.1568627450 False False 58 101 65 76 59 115 76 97 110 143 93 87 66 72 80 53 84 57 74 72 74 85 76 77 80 63 67 78 53 111 78 65 74 70 60 90 61 56 63 66 106 79 79 68 69 87 95 78 111 76 104 12151 1161.8400000000 156 12151 99 86 1161.1100000000 1162.6200000000 1.5100000000 42 10607 1.0000000000 1 1 1161.8400000000 112.9883720930 86 100 112.9883720930 False False 117 102 114 60 75 202 102 150 180 91 73 88 68 147 178 178 80 107 164 170 87 84 119 77 124 196 106 128 74 159 64 123 71 116 155 53 116 93 84 78 173 132 71 97 75 130 83 80 61 80 92 92 122 102 113 90 156 155 106 164 145 90 79 207 61 125 131 132 130 154 130 139 87 151 105 116 185 79 90 59 114 83 104 74 83 137 12152 1178.2300000000 156 12152 35 32 1176.8700000000 1179.3700000000 2.5000000000 49 116 3.0000000000 5 7 1178.0900000000 232.9377688895 32 100 346.1562500000 False False 594 62 364 584 105 533 245 65 109 420 221 488 69 490 433 68 659 647 612 595 437 636 423 265 173 422 687 108 97 260 134 72 12153 1208.6100000000 156 12153 35 30 1207.3100000000 1209.7300000000 2.4200000000 56 10602 1.0000000000 1 1 1208.6100000000 81.2000000000 30 100 81.2000000000 False False 76 58 58 107 86 87 57 95 136 156 58 65 87 85 60 61 81 69 102 63 63 81 70 80 148 69 82 63 68 65 12154 1240.5600000000 156 12154 93 93 1240.1700000000 1241.0200000000 0.8500000000 68 10601 1.0000000000 1 1 1240.5600000000 185.0860215053 93 100 185.0860215053 False False 146 171 178 150 133 251 254 229 309 115 165 261 121 281 130 242 245 161 239 262 226 142 193 197 223 183 284 142 156 202 86 154 195 127 124 180 161 167 154 282 250 140 145 174 226 144 169 190 177 132 170 181 213 158 260 177 158 177 155 136 257 173 205 129 216 208 145 153 203 316 137 127 172 126 148 180 247 175 179 256 186 203 179 224 166 190 202 156 111 123 253 174 141 12155 1258.8200000000 156 12155 114 93 1257.6200000000 1259.6600000000 2.0400000000 72 5977 1.5000000000 1 2 1259.1200000000 339.3545431685 93 100 135.4301075268 False False 144 128 113 96 90 217 106 156 212 314 72 115 73 198 84 174 164 113 81 371 148 95 82 159 180 84 201 120 141 81 146 275 142 119 72 149 91 136 75 140 123 220 78 132 198 176 92 89 157 110 66 80 55 109 115 100 112 84 117 101 164 67 129 128 151 208 94 65 100 197 95 79 145 157 110 124 209 106 203 209 149 129 330 223 63 123 196 143 104 102 99 81 142 12156 1271.9700000000 156 12156 19 15 1271.6600000000 1272.7800000000 1.1200000000 76 258 0.4117647058 10 17 1271.8800000000 202.6099410171 15 100 106.9333333333 False False 170 67 66 70 117 62 62 57 50 154 264 84 179 69 133 12157 1290.5600000000 156 12157 15 14 1290.1100000000 1290.9600000000 0.8500000000 83 10603 1.0000000000 1 1 1290.5600000000 80.4285714285 14 83 80.4285714285 False False 101 68 90 75 120 76 85 65 66 60 68 86 76 90 12158 1296.2400000000 156 12158 25 24 1295.6900000000 1296.6500000000 0.9600000000 85 338 5.0000000000 1 1 1296.2400000000 159.5416666666 24 100 159.5416666666 False False 245 99 212 234 124 67 171 183 233 181 283 145 206 184 112 207 193 58 74 173 184 54 99 108 12159 1301.7500000000 156 12159 9 7 1300.6800000000 1302.3100000000 1.6300000000 89 348 0.8000000000 5 5 1302.2000000000 100.0000000000 7 100 101.1428571428 False False 74 164 118 90 53 84 125 12160 1309.8400000000 156 12160 61 56 1309.2100000000 1310.4800000000 1.2700000000 90 285 2.0000000000 1 1 1309.8400000000 105.9821428571 56 100 105.9821428571 False False 120 237 94 84 119 105 159 74 72 56 170 160 65 119 170 81 59 163 128 76 103 75 85 182 107 71 66 126 59 63 60 55 89 63 93 97 104 143 91 120 63 65 131 166 107 107 123 107 136 138 59 123 158 87 72 130 12161 1316.7700000000 156 12161 51 42 1316.1300000000 1317.8800000000 1.7500000000 93 10546 1.0000000000 1 1 1316.7700000000 71.6190476190 42 83 71.6190476190 False False 58 61 141 53 82 77 73 59 88 99 66 76 69 75 61 51 62 66 59 67 70 61 65 65 113 71 67 75 73 56 62 78 60 86 68 64 57 65 68 87 72 82 12162 1335.6200000000 156 12162 5 5 1335.4900000000 1335.8800000000 0.3900000000 103 404 0.8923076923 39 65 1335.6200000000 352.7746606027 5 100 996.2000000000 False False 1459 982 879 574 1087 12163 1346.2500000000 156 12163 68 62 1345.6300000000 1346.9400000000 1.3100000000 110 393 2.0000000000 1 1 1346.2500000000 130.8870967741 62 100 130.8870967741 False False 74 129 345 107 210 279 265 102 125 254 56 103 83 120 72 83 220 176 71 85 116 195 76 80 77 74 126 76 63 127 70 66 244 92 119 88 59 114 66 94 92 71 416 146 176 92 268 479 151 131 91 88 67 67 100 97 138 98 73 78 133 82 12164 1363.9500000000 156 12164 64 61 1362.4500000000 1364.4800000000 2.0300000000 117 10544 1.0000000000 1 1 1363.9500000000 900.3114754098 61 100 900.3114754098 False False 250 649 124 521 2737 1463 915 102 191 82 1212 493 93 211 127 1587 507 1189 2504 161 490 1506 353 1044 285 995 1499 1806 60 1693 3441 6933 136 1293 270 1458 3463 1053 1080 815 812 186 2025 161 70 116 412 329 692 295 70 172 179 730 290 330 179 1985 60 891 144 12165 1370.4400000000 156 12165 90 87 1369.7500000000 1371.2300000000 1.4800000000 118 10543 1.0000000000 1 1 1370.4400000000 137.3218390804 87 100 137.3218390804 False False 144 124 87 51 239 118 163 196 152 146 231 96 183 146 154 171 125 196 235 157 131 196 96 167 120 120 126 104 108 174 104 81 140 60 138 116 121 116 85 251 230 104 96 135 220 73 107 135 89 112 187 145 225 82 89 111 148 126 111 143 105 149 142 77 150 203 156 130 91 91 153 134 128 144 107 196 202 192 126 92 126 121 110 58 252 105 71 12166 1392.6900000000 156 12166 98 82 1391.8700000000 1393.7100000000 1.8400000000 126 10545 1.0000000000 1 1 1392.6900000000 111.5853658536 82 100 111.5853658536 False False 95 95 76 92 93 197 123 142 143 111 83 214 132 111 129 147 123 166 207 132 104 129 83 97 112 99 81 147 68 98 53 79 106 79 77 193 175 131 89 144 58 93 95 64 162 145 96 153 114 60 89 107 115 108 115 97 106 153 64 114 184 106 79 98 70 137 124 77 87 67 60 136 100 180 103 115 94 99 56 169 86 60 12167 1395.5600000000 156 12167 5 5 1395.2700000000 1395.8300000000 0.5600000000 127 469 0.7000000000 10 10 1395.6400000000 100.0000000000 5 100 145.4000000000 False False 184 131 115 101 196 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 12168 1409.0800000000 156 12168 94 94 1408.7100000000 1409.4500000000 0.7400000000 131 6736 0.5000000000 3 4 1409.0800000000 116.0466986900 94 100 253.6595744680 False False 208 206 175 294 241 264 303 279 248 260 289 421 236 257 197 203 247 359 356 256 199 246 231 288 310 346 197 368 180 244 232 195 174 293 171 159 284 143 259 157 400 251 268 222 337 417 324 270 251 266 253 268 313 357 316 366 237 236 285 280 249 193 301 198 196 207 192 270 261 302 290 281 286 186 303 181 200 208 143 142 182 213 302 281 235 228 164 264 175 299 200 348 282 190 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 12169 1418.8000000000 156 12169 94 94 1418.4600000000 1419.1100000000 0.6500000000 135 6257 1.0000000000 5 8 1418.8200000000 1060.0207644988 94 100 517.7127659574 False False 418 406 360 577 475 547 617 525 482 585 671 936 590 531 514 340 543 693 686 490 458 436 483 643 680 569 500 775 379 496 478 435 380 599 339 384 648 390 576 309 767 484 579 393 629 932 587 581 392 475 541 517 593 690 669 779 496 499 406 567 597 423 630 405 389 417 368 528 539 569 568 617 555 431 356 392 440 389 290 304 431 356 600 585 489 429 382 596 390 633 416 695 582 355 12170 1428.5000000000 156 12170 100 94 1427.8900000000 1429.4000000000 1.5100000000 138 10549 1.0000000000 1 1 1428.5000000000 121.2872340425 94 100 121.2872340425 False False 85 111 94 162 120 138 130 173 125 184 133 174 119 136 115 92 117 143 193 111 100 100 126 136 147 154 125 173 95 129 114 80 101 141 89 120 149 69 126 74 184 132 116 81 169 177 152 123 86 122 99 114 145 167 162 177 112 131 109 131 129 75 111 95 68 104 87 115 132 135 162 124 118 108 99 80 112 73 73 61 116 113 139 163 119 120 78 165 61 145 94 131 119 85 12171 1452.6200000000 156 12171 94 94 1452.1200000000 1453.2900000000 1.1700000000 147 6745 0.8000000000 3 5 1452.5400000000 275.4686162969 94 100 621.5851063829 False False 546 494 499 689 561 651 740 705 609 748 737 1063 705 655 593 513 639 776 861 638 546 552 635 779 803 529 610 917 443 584 624 537 492 695 420 483 783 453 655 434 940 623 649 585 762 1026 712 453 550 628 652 412 759 878 763 957 553 588 505 423 666 549 719 517 459 508 487 434 678 690 700 696 366 513 428 515 503 521 387 449 677 541 745 788 658 592 471 656 472 679 507 864 730 450 12172 1455.7000000000 156 12172 91 87 1455.2900000000 1456.3300000000 1.0400000000 149 10547 1.0000000000 1 1 1455.7000000000 136.7816091954 87 100 136.7816091954 False False 138 61 66 188 148 119 194 170 90 239 224 306 172 105 146 94 101 220 236 125 75 108 123 161 203 81 184 253 91 133 106 134 75 161 84 191 83 135 52 244 138 151 95 197 275 192 74 107 140 120 207 158 251 83 147 86 153 73 172 76 70 82 55 194 167 101 193 111 73 85 88 87 61 52 184 198 220 98 134 79 143 65 180 98 142 159 67 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 12173 1463.0000000000 156 12173 49 49 1462.5800000000 1464.2700000000 1.6900000000 150 549 0.8225806451 57 62 1462.7000000000 1120.0587353703 49 100 451.2040816326 False False 127 1664 518 483 2219 104 2029 135 346 839 333 420 256 87 150 854 148 233 481 462 318 294 129 798 152 368 431 175 109 81 421 281 202 175 346 275 404 752 156 620 637 1323 149 114 96 61 128 90 1136 12174 1470.9600000000 156 12174 15 12 1470.5800000000 1471.6500000000 1.0700000000 153 10548 1.0000000000 1 1 1470.9600000000 111.8333333333 12 67 111.8333333333 False False 50 102 106 86 200 93 86 79 102 114 172 152 12175 1477.3400000000 156 12175 84 81 1475.6800000000 1478.2600000000 2.5800000000 156 770 95.0000000000 1 1 1477.3400000000 311.3703703703 81 100 311.3703703703 False False 715 376 346 180 84 773 356 532 113 206 89 849 71 326 310 101 175 916 318 662 247 250 125 209 351 307 81 395 177 168 478 207 545 364 218 109 334 81 419 164 230 106 640 279 75 430 229 189 302 193 194 143 324 150 254 238 303 333 71 966 113 552 290 484 466 502 129 532 118 683 62 126 830 376 143 554 170 285 130 51 249 12176 1500.0000000000 156 12176 99 94 1499.5100000000 1500.4900000000 0.9800000000 162 5434 1.3333333333 1 3 1500.0000000000 104.5409245029 94 100 219.3404255319 False False 233 233 205 156 156 371 290 287 411 248 192 320 106 381 157 275 335 255 291 323 265 173 237 254 260 121 201 250 135 167 287 154 146 219 124 218 223 212 281 159 247 278 151 231 229 208 136 122 252 232 198 110 184 211 230 172 237 190 166 73 187 310 190 248 187 267 268 123 147 274 426 216 108 256 189 228 189 280 148 212 244 189 235 295 337 147 260 197 202 124 149 218 228 172 12177 1505.1700000000 156 12177 6 5 1504.6000000000 1505.5600000000 0.9600000000 163 7601 1.0000000000 2 2 1505.1600000000 100.0000000000 5 100 154.6000000000 False False 236 94 113 82 248 12178 1513.9800000000 156 12178 12 9 1512.9300000000 1514.8000000000 1.8700000000 166 660 0.7551020408 27 49 1513.8300000000 305.0738903917 9 100 727.5555555555 False False 2365 63 2117 631 81 57 422 737 75 12179 1522.3300000000 156 12179 88 88 1522.1100000000 1522.7500000000 0.6400000000 170 10473 1.0000000000 1 6 1522.3200000000 8131.2121188714 88 100 25539.4318181818 False False 27485 21229 14613 21539 17501 26727 6975 23699 18595 29047 36583 26173 20308 24777 15828 13517 18094 21562 31476 37999 29222 18069 24326 22411 41388 62470 54425 31154 7333 11485 42239 14906 53201 11174 33118 38629 26403 20911 24186 59260 29370 35544 16347 42946 50803 35801 23418 23511 10939 14267 59302 27284 33048 22242 22354 14830 16840 24245 19845 12446 13588 10664 30076 7703 14718 34460 17469 19498 21738 20706 15831 23655 10222 20383 15095 28434 7904 77819 32709 6053 25373 30488 23750 42900 12842 36921 14794 16258 12180 1526.4500000000 156 12180 8 7 1525.5000000000 1527.3100000000 1.8100000000 170 10551 3.0000000000 1 1 1526.4500000000 407.0000000000 7 100 407.0000000000 False False 1237 445 172 231 278 345 141 12181 1528.6600000000 156 12181 88 88 1528.2900000000 1529.6500000000 1.3600000000 171 863 22.0000000000 1 1 1528.6600000000 5808.6704545454 88 100 5808.6704545454 False False 6143 6621 2659 6034 2157 7250 1782 8244 6791 627 8657 5925 4184 7086 2843 3725 7068 4199 8520 10277 11616 3016 5127 7118 11352 292 14439 6294 689 1793 468 3679 10605 2112 8314 9099 4343 6436 6414 18593 9128 5004 2925 9219 17631 9012 4187 4652 2205 5977 16757 7017 7835 8298 3962 2922 5903 13325 6968 2663 1625 2509 8407 1244 3831 13175 3540 4492 5421 4909 2592 4694 1583 3690 209 6942 938 1292 8602 694 10285 5118 4490 6512 2471 7098 3799 2820 12182 1544.6700000000 156 12182 13 13 1544.1200000000 1545.7000000000 1.5800000000 179 6019 2.0000000000 1 4 1544.6300000000 1541.8206751988 13 100 668.6923076923 False False 2993 60 75 64 1138 1209 74 66 68 74 53 1137 1682 12183 1554.2400000000 156 12183 38 31 1553.7600000000 1555.1600000000 1.4000000000 184 818 0.6666666666 1 3 1554.0700000000 100.0000000000 31 83 82.5483870967 False False 57 164 86 64 113 81 88 113 71 86 103 67 63 87 57 110 52 118 72 78 75 53 89 83 66 69 95 66 65 89 79 12184 1570.8600000000 156 12184 90 88 1570.3600000000 1571.9300000000 1.5700000000 191 1061 0.8000000000 2 15 1571.3100000000 9062.2770243113 88 100 3229.0568181818 False False 189 290 777 628 676 938 126 829 486 73385 625 314 797 560 527 127 309 285 730 292 198 535 513 906 645 36361 1439 199 461 266 39468 161 551 156 655 1405 265 865 374 408 259 663 152 523 580 672 260 614 731 485 1296 823 474 621 872 55 804 173 1297 191 182 128 427 386 466 279 719 364 238 206 177 59 127 105 29561 165 249 66517 272 162 557 575 233 428 223 469 477 140 12185 1583.6500000000 156 12185 17 13 1583.2300000000 1584.1300000000 0.9000000000 197 1030 0.5000000000 4 8 1583.6100000000 123.1693716397 13 67 87.4615384615 False False 77 79 92 99 94 99 66 110 82 79 56 124 80 12186 1601.4400000000 156 12186 38 29 1599.7300000000 1602.6500000000 2.9200000000 206 946 2.0000000000 1 1 1601.4400000000 170.4827586206 29 100 170.4827586206 False False 91 145 349 135 162 69 166 89 209 109 236 118 113 85 281 102 308 185 124 278 142 251 121 76 551 75 84 178 112 12187 1607.7600000000 156 12187 84 69 1606.8400000000 1609.1700000000 2.3300000000 208 10556 1.0000000000 1 1 1607.7600000000 142.0434782608 69 100 142.0434782608 False False 188 104 99 79 224 78 174 268 133 69 113 140 97 250 113 139 186 88 178 221 235 131 85 96 124 91 165 229 115 234 72 163 328 345 102 107 219 121 103 143 168 134 114 78 80 167 106 170 56 86 96 103 120 112 80 93 84 268 64 148 128 190 147 111 109 123 79 329 109 12188 1613.6800000000 156 12188 87 87 1612.8500000000 1614.2300000000 1.3800000000 210 6227 0.9090909090 4 11 1613.6400000000 1091.1487708661 87 100 4378.2758620689 False False 5253 2415 556 3507 2716 801 931 1531 119 1830 13687 437 9184 3211 4969 148 259 456 10159 2407 1077 2816 6505 1162 17335 1321 15003 3051 872 85 746 558 10126 220 6168 17108 3389 4672 2141 13801 448 16293 1199 16726 16184 18613 2757 1469 1722 1903 19212 8331 11847 3583 3607 483 2135 817 5636 173 177 231 852 1837 1346 4854 3087 595 1393 1196 395 699 226 765 416 6864 825 826 868 2569 10071 2290 18209 944 10453 2566 486 12189 1629.1300000000 156 12189 48 47 1628.6400000000 1629.9900000000 1.3500000000 220 1259 0.8400000000 56 125 1629.1000000000 2021.6213291366 47 100 2239.2978723404 False False 3081 73 659 546 4167 4806 2531 554 6329 5342 1762 69 425 5897 281 110 467 2442 176 1066 6879 3171 1464 228 6904 4691 4332 69 520 535 458 7412 373 102 1616 311 411 5268 316 155 306 4486 2787 2385 1051 7410 824 12190 1631.9800000000 156 12190 18 17 1631.5800000000 1633.0800000000 1.5000000000 221 10555 1.0000000000 1 1 1631.9800000000 836.7058823529 17 100 836.7058823529 False False 74 164 69 64 230 145 77 64 77 128 101 179 104 75 119 12457 97 12191 1645.3000000000 156 12191 19 18 1644.9400000000 1645.8500000000 0.9100000000 228 1359 7.0000000000 1 1 1645.3000000000 125.0000000000 18 83 125.0000000000 False False 133 243 60 143 105 63 84 94 92 67 126 180 85 61 207 222 194 91 12192 1663.6700000000 156 12192 5 5 1663.2900000000 1663.7600000000 0.4700000000 236 1145 0.7777777777 49 63 1663.6800000000 734.4628774285 5 100 1183.4000000000 False False 1523 1038 681 1109 1566 12193 1667.2000000000 156 12193 40 38 1666.4600000000 1669.5200000000 3.0600000000 236 1161 1.3333333333 6 15 1667.8200000000 1103.7966047621 38 100 603.1315789473 False False 97 66 99 1324 1785 123 88 720 115 156 177 1206 1953 365 93 810 158 82 980 742 697 2020 1913 72 1810 520 1748 75 125 118 106 131 72 76 63 475 1046 713 12194 1700.4900000000 156 12194 9 9 1700.1300000000 1700.8400000000 0.7100000000 248 10540 1.0000000000 1 1 1700.4900000000 124.6666666666 9 100 124.6666666666 False False 160 274 61 142 64 114 178 73 56 12195 1706.7800000000 156 12195 63 59 1705.6600000000 1707.3800000000 1.7200000000 250 1582 1.0000000000 1 2 1706.7400000000 112.6064514771 59 100 128.4406779661 False False 98 70 97 74 122 93 83 79 184 134 113 75 230 94 90 116 208 183 231 77 156 176 64 161 57 107 86 182 127 129 292 143 128 62 124 218 245 309 73 136 70 85 136 89 182 58 72 71 67 141 224 76 58 149 60 99 248 164 103 12196 1709.9100000000 156 12196 51 45 1709.3000000000 1710.4400000000 1.1400000000 251 10539 0.6666666666 1 3 1709.8800000000 113.7398654354 45 83 87.2666666666 False False 70 73 106 108 74 110 88 116 74 89 123 92 104 116 72 68 80 66 66 114 119 80 90 116 87 81 62 64 63 100 69 141 70 87 66 51 98 114 61 113 59 81 87 77 82 12197 1722.6800000000 156 12197 57 53 1722.0200000000 1723.8300000000 1.8100000000 256 1397 0.4000000000 65 75 1722.5800000000 1749.5982183175 53 100 190.6792452830 False False 71 78 130 73 1589 142 68 87 92 75 65 205 56 69 84 72 204 759 105 57 90 576 120 112 210 54 81 57 211 105 311 82 76 66 146 194 279 90 89 63 75 83 118 64 77 493 102 1321 91 145 224 114 106 12198 1733.3400000000 156 12198 5 5 1733.1900000000 1733.7800000000 0.5900000000 259 1805 0.7317073170 12 41 1733.3600000000 312.0847742120 5 100 743.0000000000 False False 935 601 681 507 991 12199 1747.8000000000 156 12199 88 79 1747.3300000000 1748.8600000000 1.5300000000 265 1773 10.0000000000 1 1 1747.8000000000 198.6455696202 79 100 198.6455696202 False False 170 174 59 141 145 321 238 130 110 67 174 335 89 271 254 122 145 461 301 124 183 212 401 294 86 175 71 342 136 180 221 125 221 149 332 211 254 641 172 99 74 110 262 149 334 431 600 171 199 167 80 111 192 130 100 262 171 315 189 122 123 179 106 62 70 146 87 107 271 98 117 167 123 262 117 97 515 299 242 12200 1750.5900000000 156 12200 5 5 1750.3800000000 1750.8200000000 0.4400000000 266 10542 1.0000000000 1 1 1750.5900000000 224.2000000000 5 100 224.2000000000 False False 222 226 204 90 379 12201 1755.2500000000 156 12201 94 87 1754.7300000000 1757.0700000000 2.3400000000 269 10541 1.0000000000 2 2 1755.2000000000 100.0000000000 87 100 189.9425287356 False False 504 175 63 141 332 308 146 159 71 66 160 235 234 545 192 57 158 239 115 115 150 133 171 59 153 113 197 234 98 152 104 267 94 308 279 164 127 461 131 105 389 138 101 78 214 185 226 165 70 143 205 649 242 142 189 58 122 63 219 191 135 512 62 179 229 167 365 95 134 213 310 113 145 264 145 105 279 166 160 112 178 127 187 83 240 239 277 12202 1767.5700000000 156 12202 51 49 1767.0500000000 1768.2200000000 1.1700000000 272 1711 2.0000000000 1 1 1767.5700000000 1933.3469387755 49 100 1933.3469387755 False False 92 326 612 4350 4962 612 1177 111 1194 1791 4239 2048 8768 116 96 587 71 1486 378 4096 378 509 4686 5381 3441 10122 9209 420 217 6721 1636 2643 1152 297 114 912 263 158 284 1345 401 142 71 88 1339 71 2712 2492 418 12203 1776.7100000000 156 12203 35 26 1774.7500000000 1777.5400000000 2.7900000000 276 1616 13.0000000000 1 1 1776.7100000000 294.0769230769 26 100 294.0769230769 False False 79 63 1616 52 79 84 82 820 63 868 71 57 50 133 67 100 115 69 68 1091 92 1569 95 102 83 78 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 12204 1791.3600000000 156 12204 5 5 1791.2900000000 1792.0100000000 0.7200000000 280 2179 0.6533333333 21 75 1791.4600000000 2961.0715268044 5 100 5733.2000000000 False False 8037 4696 4192 4224 7517 12205 1799.9000000000 156 12205 97 94 1799.3800000000 1800.1400000000 0.7600000000 283 5780 1.6666666666 2 3 1799.9000000000 100.3111402883 94 100 230.3085106382 False False 182 182 144 138 150 259 345 296 289 359 289 284 248 309 167 262 260 205 443 278 234 150 257 268 267 220 305 345 160 158 207 247 138 225 106 182 170 158 239 119 352 286 197 168 225 429 280 202 200 185 195 175 173 312 342 374 234 200 169 194 98 235 178 218 126 213 210 165 215 301 329 221 186 167 156 152 174 235 131 188 334 219 290 574 259 224 173 277 136 220 134 398 211 166 12206 1804.6900000000 156 12206 88 88 1803.3700000000 1806.0800000000 2.7100000000 284 2051 0.8278688524 89 122 1804.6200000000 485.1782309280 88 100 1605.1818181818 False False 2945 3107 1218 3641 615 2472 252 1071 1920 396 538 2640 317 1654 420 1787 3919 3037 472 3847 3254 1523 1438 633 1149 253 453 2610 416 1226 241 2497 1447 1440 3700 1412 2228 910 2604 1235 3282 642 898 1408 832 389 1469 1079 549 2843 1078 411 480 3301 895 1481 3186 3344 2878 1438 627 1167 2993 251 543 4223 497 2345 3034 2245 1754 1268 834 2670 164 3277 457 519 3603 156 3144 414 2522 470 879 308 425 1647 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12207 1813.6700000000 156 12207 88 88 1812.0900000000 1814.5100000000 2.4200000000 287 1851 0.5865384615 56 104 1813.6900000000 558.7698129199 88 100 3448.6136363636 False False 2535 1727 1735 5882 6027 3103 5944 3817 3376 310 4628 6070 4390 2833 5808 269 4224 5636 4234 4374 5186 2143 4237 3657 4290 385 4129 3919 5502 1260 231 2286 4360 176 5759 5674 1481 4520 1770 4138 2168 4746 1209 4238 4319 3874 2444 4359 6156 6486 4065 3992 4106 2333 5373 193 6595 5012 5219 228 744 1011 2181 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294 239 795 573 346 329 167 260 397 509 936 203 85 95 208 365 386 543 114 240 131 246 69 89 168 606 307 330 3550 373 163 547 709 217 71 85 869 305 171 12211 1850.5900000000 156 12211 110 80 1847.8800000000 1851.8600000000 3.9800000000 301 2500 0.7187500000 15 32 1848.2400000000 7907.3741446598 80 100 1342.5000000000 False False 775 157 113 144 117 286 81 274 100 21760 156 724 126 279 104 2369 1352 63 120 354 121 1103 7653 756 160 8086 88 3812 80 61 3375 582 217 99 3957 177 2696 79 3160 242 99 119 306 87 89 587 2586 1568 136 151 130 71 141 107 70 138 86 139 2101 142 190 101 167 123 96 71 232 5607 940 90 19677 213 92 1681 712 134 101 2125 166 71 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 12212 1860.4000000000 156 12212 78 73 1859.7500000000 1861.0900000000 1.3400000000 304 2385 0.4844720496 48 161 1860.5200000000 3119.1966546965 73 100 752.6301369863 False False 874 150 65 175 101 291 59 297 87 892 110 978 159 144 112 3044 1486 107 445 230 1412 715 795 199 456 4786 78 3935 625 237 96 4659 77 3134 66 4065 304 154 69 294 78 723 3165 2079 91 183 129 64 82 102 58 153 71 120 2462 84 156 81 131 113 75 173 600 985 77 964 160 2150 765 107 2561 149 89 12213 1866.8400000000 156 12213 65 52 1865.7700000000 1867.6800000000 1.9100000000 305 2356 92.0000000000 1 1 1866.8400000000 215.6153846153 52 100 215.6153846153 False False 55 71 110 163 97 132 1516 117 82 100 84 149 81 112 99 1314 90 95 67 75 736 85 114 158 54 205 95 70 71 114 78 152 87 78 67 83 140 75 73 89 70 131 103 59 1175 78 1752 133 78 87 118 195 12214 1872.2200000000 156 12214 5 5 1871.9400000000 1872.5300000000 0.5900000000 307 2282 32.0000000000 1 1 1872.2200000000 304.6000000000 5 100 304.6000000000 False False 371 228 200 303 421 12215 1876.9800000000 156 12215 46 45 1875.9800000000 1877.7000000000 1.7200000000 308 3187 3.0000000000 2 9 1876.9400000000 581.0965918049 45 100 450.3555555555 False False 217 50 128 115 152 762 400 734 556 69 152 429 451 320 322 1783 59 1585 224 90 1794 1253 1061 169 280 1040 439 85 86 83 102 74 1036 81 120 525 409 79 776 59 831 225 903 91 67 12216 1881.7200000000 156 12216 38 35 1881.0200000000 1882.2700000000 1.2500000000 311 3098 7.6000000000 4 5 1881.8300000000 306.1105758321 35 100 217.0285714285 False False 340 51 99 76 69 302 645 448 86 96 199 101 79 65 255 96 101 110 91 58 113 617 624 66 65 60 623 73 61 417 63 64 441 304 638 12217 1883.9000000000 156 12217 10 6 1883.3200000000 1884.6600000000 1.3400000000 311 3133 7.0000000000 1 1 1883.9000000000 150.3333333333 6 100 150.3333333333 False False 192 170 89 86 165 200 12218 1893.6000000000 156 12218 25 21 1892.7400000000 1894.0500000000 1.3100000000 313 3294 0.3181818181 9 44 1893.5600000000 280.8329383036 21 100 135.6190476190 False False 259 100 113 94 113 89 55 81 160 79 149 67 102 76 484 113 363 95 90 66 100 12219 1900.0000000000 156 12219 94 94 1899.5700000000 1900.2400000000 0.6700000000 314 5488 34.0000000000 1 1 1900.0000000000 436.4680851063 94 100 436.4680851063 False False 451 430 302 352 300 614 672 620 675 556 404 642 345 611 373 531 587 468 621 609 473 365 560 498 531 307 463 600 352 253 520 353 314 279 219 422 314 359 455 307 451 572 313 357 436 598 386 266 429 438 355 178 345 501 489 618 490 427 375 215 354 527 381 458 309 432 447 251 302 585 633 469 567 409 358 341 400 497 259 428 526 404 556 579 581 314 472 447 332 350 265 660 413 376 12220 1909.2600000000 156 12220 71 70 1908.5000000000 1910.1000000000 1.6000000000 315 3389 3.0000000000 1 5 1909.2600000000 7453.7185867241 70 100 1697.7285714285 False False 231 206 113 160 153 81 385 21151 835 839 121 247 1323 368 260 154 469 433 1026 30670 1682 192 72 11894 144 816 279 731 128 337 327 1233 131 919 1041 1668 1282 130 284 297 192 1594 1703 1720 236 388 163 238 402 226 324 69 651 148 148 284 179 137 7391 614 14212 281 86 177 1342 270 993 1517 279 65 12221 1920.7600000000 156 12221 22 22 1920.4300000000 1921.3000000000 0.8700000000 316 2684 5.5000000000 2 2 1920.8300000000 101.6760607162 22 100 146.8636363636 False False 219 68 59 66 149 58 108 59 65 154 76 116 86 110 64 559 147 608 150 109 108 93 12222 1927.8800000000 156 12222 16 15 1927.4600000000 1928.7700000000 1.3100000000 322 2784 2.7500000000 3 4 1927.8000000000 179.6088929449 15 67 127.7333333333 False False 150 71 86 119 101 105 68 67 64 353 93 386 63 124 66 12223 1932.6400000000 156 12223 22 21 1932.1200000000 1933.2700000000 1.1500000000 323 2969 0.2000000000 12 20 1932.6400000000 136.5314100287 21 67 75.7142857142 False False 65 148 58 73 67 54 84 81 71 93 69 65 96 68 58 80 83 69 53 60 95 12224 1940.2000000000 156 12224 84 84 1939.6100000000 1940.8700000000 1.2600000000 326 2842 1.1111111111 7 9 1940.1900000000 162.7363025071 84 100 760.7500000000 False False 259 234 232 1136 572 383 737 999 347 263 1398 1153 599 378 738 79 190 1428 1430 397 392 388 1367 923 1812 254 2208 257 368 237 67 287 2371 67 424 1858 148 1123 189 3513 154 1624 188 2081 1882 1615 470 1455 770 955 2188 1309 1349 141 985 658 291 1745 134 152 220 427 824 409 658 267 209 628 245 288 531 69 275 659 232 569 289 308 1087 296 1116 212 1730 1004 12225 1946.7700000000 156 12225 8 8 1946.4800000000 1947.2800000000 0.8000000000 327 10572 1.0000000000 1 1 1946.7700000000 72.2500000000 8 67 72.2500000000 False False 60 89 80 68 64 69 86 62 12226 1950.3500000000 156 12226 9 9 1949.3600000000 1951.3200000000 1.9600000000 328 10573 1.0000000000 1 1 1950.3500000000 72.6666666666 9 50 72.6666666666 False False 67 93 62 54 60 88 102 58 70 12227 1959.8800000000 156 12227 32 31 1959.1200000000 1960.1800000000 1.0600000000 332 5909 0.0909090909 17 33 1959.7400000000 165.1657306206 31 83 98.7419354838 False False 94 121 66 324 123 68 96 136 68 137 59 92 81 55 86 89 52 149 103 61 73 141 89 55 75 62 82 62 160 64 138 12228 1971.8500000000 156 12228 5 5 1971.1300000000 1972.8200000000 1.6900000000 335 10574 1.0000000000 1 1 1971.8500000000 91.2000000000 5 80 91.2000000000 False False 68 78 79 52 179 12229 1984.0400000000 156 12229 5 5 1983.8900000000 1984.3700000000 0.4800000000 338 3812 64.5000000000 2 2 1984.1000000000 100.0000000000 5 100 308.6000000000 False False 435 316 158 200 434 12230 1987.3700000000 156 12230 14 14 1986.6900000000 1988.1300000000 1.4400000000 338 3815 4.0000000000 1 1 1987.3700000000 73.1428571428 14 83 73.1428571428 False False 73 108 66 62 60 67 86 60 61 94 63 65 74 85 12231 1990.5200000000 156 12231 5 5 1990.1200000000 1990.8300000000 0.7100000000 339 8873 1.0000000000 1 2 1990.5600000000 129.0084346872 5 100 287.6000000000 False False 352 131 189 328 438 12232 1997.3600000000 156 12232 72 66 1996.6000000000 1998.7100000000 2.1100000000 341 3839 0.1666666666 5 60 1997.3800000000 345.5516404642 66 100 139.0454545454 False False 115 234 133 87 53 155 163 296 121 408 123 77 75 87 325 132 80 212 78 150 153 127 172 141 138 72 190 110 110 97 123 65 249 108 79 171 90 149 120 229 227 81 89 61 56 187 217 276 55 149 113 112 136 63 60 81 114 225 93 234 181 112 100 53 177 128 12233 2013.4000000000 156 12233 6 6 2012.3700000000 2013.8200000000 1.4500000000 347 9242 1.0000000000 1 2 2013.5200000000 109.1657966689 6 80 115.6666666666 False False 61 224 72 66 63 208 12234 2033.9400000000 156 12234 5 5 2033.6300000000 2034.2600000000 0.6300000000 354 3413 0.5000000000 3 4 2033.9000000000 113.2596147620 5 100 120.6000000000 False False 129 64 64 178 168 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12235 2079.1200000000 156 12235 88 88 2078.5100000000 2080.4400000000 1.9300000000 374 3443 0.7272727272 52 99 2079.0900000000 421.4222993772 88 100 2071.6818181818 False False 1165 959 3102 1345 4648 6416 1479 2244 6153 4656 1671 2027 1133 995 5600 455 1261 2108 2432 1622 1513 693 2195 1629 2021 4453 2558 943 542 2349 4665 1551 2734 186 1326 2517 737 1817 707 3937 984 1705 440 2333 3216 1381 853 1755 6320 1059 2700 1962 2502 1113 1453 301 1068 1362 1719 401 2706 885 964 587 6582 1613 6037 4760 801 1308 1183 531 155 1414 1563 1204 1978 5629 2215 511 1051 1856 719 1166 381 2737 6351 250 12236 2091.5500000000 156 12236 21 19 2091.1100000000 2091.9800000000 0.8700000000 378 10576 1.0000000000 1 1 2091.5500000000 138.3684210526 19 83 138.3684210526 False False 464 59 74 75 63 268 90 295 87 106 72 58 73 68 62 52 501 62 100 12237 2100.9500000000 156 12237 5 5 2100.3200000000 2101.7200000000 1.4000000000 380 10575 1.0000000000 1 1 2100.9500000000 72.4000000000 5 33 72.4000000000 False False 62 51 128 58 63 12238 2136.3400000000 156 12238 58 58 2135.7600000000 2138.3000000000 2.5400000000 394 4436 2.1428571428 1 7 2136.4100000000 429.5153184978 58 100 215.2068965517 False False 86 193 283 126 66 412 148 299 138 56 222 318 239 93 214 110 126 355 526 205 158 455 76 344 234 279 72 198 481 247 273 361 199 125 65 116 230 197 204 249 230 100 193 236 279 218 114 189 83 67 109 1068 188 158 61 107 235 69 12239 2142.3200000000 156 12239 72 72 2141.6400000000 2144.3400000000 2.7000000000 395 4300 0.9328859060 38 149 2142.3100000000 6072.4507803448 72 100 5604.6388888888 False False 1174 7993 1374 13579 1075 2668 6084 4205 2117 16178 2042 1020 2100 10505 14568 4017 1722 11086 522 3272 4009 17750 3751 7454 1201 1880 16826 13479 13022 797 1953 8041 20358 10464 13949 411 15262 4119 2270 694 5719 1691 10241 3647 3510 4616 10714 4180 10475 10948 13388 1257 863 10319 2609 1798 1824 2921 8710 1232 307 672 2784 1547 528 8684 2682 792 1874 340 4376 3295 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 12240 2200.0000000000 156 12240 94 94 2199.7600000000 2200.2900000000 0.5300000000 411 5530 1.0000000000 42 47 2200.0000000000 189.1364003265 94 100 495.3723404255 False False 488 504 226 402 293 816 658 706 806 528 377 913 370 746 451 589 749 537 826 785 636 311 645 566 600 396 417 657 390 252 661 312 323 533 216 498 432 356 485 397 844 759 395 387 540 752 364 257 471 542 362 191 418 580 627 785 526 441 381 199 342 624 497 447 365 597 544 170 338 677 717 522 304 479 401 388 414 589 182 459 333 538 544 775 679 356 557 460 311 333 285 881 482 301 12241 2224.8700000000 156 12241 58 50 2223.9500000000 2225.7300000000 1.7800000000 420 4495 0.8000000000 1 5 2224.8800000000 184.2983975965 50 100 133.7600000000 False False 97 97 133 96 128 165 128 82 80 144 273 128 97 82 72 164 211 87 167 148 132 58 80 74 288 136 129 155 231 137 55 87 127 197 236 253 112 116 111 117 114 138 98 105 73 79 213 77 94 287 12242 2231.7700000000 156 12242 31 26 2231.0700000000 2232.9800000000 1.9100000000 423 4475 0.4545454545 5 11 2231.8300000000 184.2336237252 26 100 93.4230769230 False False 58 70 78 71 72 145 75 78 107 67 86 102 102 87 120 104 104 168 59 64 62 81 77 126 89 177 12243 2245.6000000000 156 12243 60 54 2243.4300000000 2246.9200000000 3.4900000000 427 10577 1.0000000000 1 1 2245.6000000000 1066.0555555555 54 100 1066.0555555555 False False 61 197 53 156 107 18903 117 157 293 76 116 190 371 59 198 230 139 257 5823 413 106 761 255 175 263 59 84 460 561 405 368 304 126 65 160 438 231 280 70 74 156 195 251 66 66 131 110 22328 62 98 297 105 446 95 12244 2265.2300000000 156 12244 30 28 2264.2000000000 2266.2500000000 2.0500000000 432 3928 0.2500000000 17 24 2265.4400000000 283.0504774390 28 100 113.2857142857 False False 57 137 58 114 65 235 95 62 59 95 216 64 76 65 129 66 68 196 131 143 154 202 53 104 59 174 106 189 12245 2286.1700000000 156 12245 65 63 2284.4500000000 2289.7600000000 5.3100000000 438 4067 0.9178082191 48 146 2286.2100000000 1159.6329350099 63 100 5144.2222222222 False False 5332 3312 4719 4569 266 7638 6943 8532 4051 3571 6056 10123 7728 4004 2116 5800 4539 9562 10460 2634 946 8523 5041 6265 3378 3702 3338 11576 4537 7264 1318 8338 10299 8221 2259 3240 4184 10607 10426 11585 4616 1633 3928 3936 5402 778 3897 7586 3727 2311 1236 2237 1939 79 6760 359 2415 3155 9645 3284 6692 1039 10430 12246 2291.2300000000 156 12246 59 59 2290.5700000000 2293.3500000000 2.7800000000 438 4062 0.8023255813 49 86 2291.2600000000 2317.7553114515 59 100 721.2033898305 False False 695 255 358 394 756 531 1445 338 252 448 3081 1071 321 176 524 334 1057 1432 195 102 782 398 662 455 279 292 1776 363 610 143 770 1626 893 171 266 323 1447 2585 3364 366 162 302 348 410 318 1157 308 215 106 147 144 896 199 254 1806 423 615 104 3301 12247 2301.7100000000 156 12247 29 26 2300.1800000000 2302.4400000000 2.2600000000 440 4647 0.3392857142 65 112 2301.7300000000 757.8981896643 26 100 217.8076923076 False False 164 57 336 76 600 287 61 96 88 134 116 65 61 119 83 85 527 704 259 70 269 55 443 121 75 712 12248 2308.6000000000 156 12248 14 10 2307.8000000000 2309.4400000000 1.6400000000 445 10578 0.6666666666 3 3 2308.9500000000 100.0000000000 10 83 97.3000000000 False False 112 72 69 91 80 66 102 124 121 136 12249 2353.8000000000 156 12249 5 5 2353.2700000000 2354.1600000000 0.8900000000 462 5632 0.6000000000 3 5 2352.5800000000 100.0000000000 5 100 98.4000000000 False False 125 88 66 102 111 12250 2359.5900000000 156 12250 32 29 2358.6200000000 2361.1400000000 2.5200000000 463 4762 0.1764705882 28 34 2359.5400000000 130.5090183411 29 100 72.5172413793 False False 71 57 74 75 60 92 59 58 109 71 62 52 123 72 64 84 60 65 63 76 108 54 66 60 53 71 67 91 86 12251 2368.9400000000 156 12251 5 5 2368.7100000000 2369.5700000000 0.8600000000 466 4746 2.0000000000 1 1 2368.9400000000 635.4000000000 5 100 635.4000000000 False False 755 500 477 157 1288 12252 2408.9000000000 156 12252 5 5 2408.7900000000 2409.2700000000 0.4800000000 481 4591 23.5000000000 1 2 2408.9400000000 366.9663078023 5 100 759.6000000000 False False 884 781 541 361 1231 12253 2458.2400000000 156 12253 7 7 2457.3400000000 2458.9600000000 1.6200000000 492 5572 0.5333333333 12 30 2458.3400000000 730.3813670661 7 100 761.5714285714 False False 1322 62 1091 723 504 1566 63 12254 2572.1000000000 156 12254 24 16 2571.0100000000 2573.0700000000 2.0600000000 524 4970 0.3076923076 23 26 2571.9200000000 134.5121644305 16 83 73.4375000000 False False 67 140 80 67 56 55 54 72 55 70 57 71 95 78 92 66 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 12255 2621.2400000000 156 12255 88 88 2619.4500000000 2622.6800000000 3.2300000000 531 5012 0.6558441558 57 154 2621.2200000000 2362.3524366597 88 100 6426.1363636363 False False 5939 5203 3105 8233 5933 8887 9349 9043 7399 1039 9365 7021 8188 6188 8689 3553 3967 10087 11016 8433 6409 3315 10182 9440 10754 728 9779 3487 5966 4710 509 2733 11434 1600 6121 10932 3640 8686 3408 8631 6024 10918 1980 10974 9334 10177 3805 8303 7226 8338 9331 10215 10904 5565 7221 2161 10012 5624 8090 2618 2555 2772 4551 8671 10296 8765 8546 6452 3482 4669 3557 2774 941 4470 715 6772 9689 1463 7290 6281 5225 8971 3325 8315 1704 10439 8870 2019 12256 2624.4900000000 156 12256 8 8 2623.9800000000 2624.8700000000 0.8900000000 532 8437 0.3500000000 19 20 2624.4900000000 120.9058722667 8 83 6947.1250000000 False False 6288 3915 9483 6820 8058 6598 8388 6027 12257 2668.0300000000 156 12257 7 7 2667.7200000000 2668.7800000000 1.0600000000 546 4936 0.4166666666 57 60 2668.1800000000 124.9973917905 7 100 116.7142857142 False False 89 85 86 105 125 161 166 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 12258 2716.2100000000 156 12258 5 5 2716.0200000000 2717.1000000000 1.0800000000 561 4902 0.8550724637 88 138 2716.5000000000 381.9194442576 5 100 382.4000000000 False False 339 257 330 181 805 12259 2721.8900000000 156 12259 21 20 2720.8900000000 2722.4000000000 1.5100000000 562 4828 0.5172413793 39 87 2722.0400000000 667.5841696103 20 100 239.9500000000 False False 57 809 62 61 82 532 79 413 92 77 144 62 103 78 72 53 71 537 1353 62 12260 2787.5800000000 156 12260 5 5 2786.6700000000 2788.1600000000 1.4900000000 576 10557 1.0000000000 1 1 2787.5800000000 59.2000000000 5 40 59.2000000000 False False 53 67 55 68 53 12261 2799.8600000000 156 12261 97 94 2799.4300000000 2800.8600000000 1.4300000000 578 5706 19.5000000000 1 2 2799.9300000000 123.6242981804 94 100 259.4255319148 False False 287 203 151 191 73 440 406 393 385 372 117 480 175 396 250 368 330 251 410 460 367 226 374 281 238 265 200 345 128 98 387 169 172 189 87 277 158 171 211 189 482 412 240 265 271 458 201 175 222 207 181 119 237 401 331 493 273 186 234 119 195 249 203 247 113 286 256 116 227 325 355 276 135 265 182 212 242 250 96 192 219 303 318 395 465 236 253 186 168 164 137 486 256 201 12262 2807.3300000000 156 12262 5 5 2807.1100000000 2807.4400000000 0.3300000000 579 5276 6.0000000000 2 3 2807.0300000000 114.5175011230 5 100 143.4000000000 False False 185 69 75 118 270 12263 2833.0600000000 156 12263 5 5 2832.9100000000 2833.3600000000 0.4500000000 585 5158 0.8395061728 85 162 2833.0900000000 683.0848523098 5 100 1037.8000000000 False False 1076 594 749 532 2238 12264 2866.1800000000 156 12264 5 5 2866.0900000000 2866.7000000000 0.6100000000 593 5210 45.0000000000 1 1 2866.1800000000 169.0000000000 5 100 169.0000000000 False False 159 112 108 95 371 12265 2950.8700000000 156 12265 6 6 2950.2900000000 2951.0200000000 0.7300000000 609 10559 1.0000000000 1 1 2950.8700000000 74.6666666666 6 50 74.6666666666 False False 73 83 60 99 61 72 12266 2962.8800000000 156 12266 21 19 2962.0500000000 2964.0300000000 1.9800000000 612 10558 1.0000000000 1 1 2962.8800000000 78.0526315789 19 83 78.0526315789 False False 81 111 62 63 82 66 67 57 120 135 56 54 79 78 101 62 58 85 66 12267 3200.0000000000 156 12267 87 80 3198.9200000000 3201.8000000000 2.8800000000 663 5649 4.0000000000 1 1 3200.0000000000 147.6000000000 80 100 147.6000000000 False False 227 59 68 351 179 113 141 285 303 98 123 183 161 124 110 144 254 207 160 230 195 69 210 207 281 107 80 69 75 150 56 96 95 301 251 79 146 84 327 141 67 93 78 80 150 222 189 343 92 66 140 110 119 226 96 95 99 85 108 105 189 101 55 143 85 95 95 100 53 183 87 248 302 149 125 76 69 323 157 71 12268 3345.7400000000 156 12268 25 22 3344.4800000000 3347.7000000000 3.2200000000 697 5132 0.2878787878 52 66 3346.2800000000 321.8580732958 22 100 153.2272727272 False False 56 73 367 141 99 72 188 101 228 75 104 104 176 226 71 83 115 71 148 653 73 147 12269 3600.0000000000 156 12269 60 52 3598.6500000000 3601.1600000000 2.5100000000 769 5663 0.1351351351 6 37 3600.0000000000 498.2702765141 52 83 147.6346153846 False False 206 64 437 101 68 66 372 187 97 186 86 72 68 142 159 123 193 199 280 201 218 65 90 127 70 338 212 56 391 106 73 104 130 135 364 63 68 53 97 227 98 72 97 64 54 58 116 52 153 248 220 151 12270 998.7800000000 157 12270 86 77 997.8500000000 999.5600000000 1.7100000000 6 10561 1.0000000000 1 1 998.7800000000 76.1948051948 77 100 76.1948051948 False False 79 65 65 96 76 92 69 93 72 52 73 80 83 80 73 109 82 89 59 61 83 108 90 71 104 72 73 59 80 58 64 76 98 86 87 94 79 82 59 87 55 81 87 67 69 71 70 53 80 77 62 58 59 75 71 103 94 76 79 82 54 78 50 71 75 78 72 101 78 58 58 74 77 91 86 72 67 12271 1005.8300000000 157 12271 95 94 1005.4600000000 1006.2100000000 0.7500000000 7 10560 1.0000000000 1 1 1005.8300000000 183.0531914893 94 100 183.0531914893 False False 156 188 141 122 164 212 244 246 263 170 220 265 151 293 157 271 285 194 229 243 183 117 218 219 208 114 141 236 190 125 205 115 138 215 131 162 194 150 176 158 224 229 161 166 182 226 119 195 186 219 115 151 167 235 234 241 173 151 172 157 155 222 164 200 133 262 122 162 117 250 226 98 184 199 195 158 201 266 175 129 152 213 285 170 144 105 175 112 76 181 147 238 115 164 12272 1021.2700000000 157 12272 13 13 1021.1300000000 1022.0800000000 0.9500000000 11 10563 1.0000000000 1 1 1021.2700000000 59.0769230769 13 33 59.0769230769 False False 61 50 63 54 55 62 68 62 55 60 62 58 58 12273 1044.6300000000 157 12273 17 16 1043.9400000000 1045.7100000000 1.7700000000 20 6792 0.6666666666 3 3 1044.7100000000 100.0000000000 16 100 164.6875000000 False False 64 53 396 55 56 68 119 915 55 69 74 75 101 67 389 79 12274 1060.6200000000 157 12274 5 5 1060.5100000000 1060.9000000000 0.3900000000 21 27 0.6956521739 11 46 1060.6400000000 7517.5810486639 5 100 26357.0000000000 False False 24597 24216 27558 19297 36117 12275 1075.9400000000 157 12275 96 94 1074.8400000000 1078.2200000000 3.3800000000 24 10562 1.0000000000 1 1 1075.9400000000 222.5425531914 94 100 222.5425531914 False False 179 165 196 148 160 221 288 289 315 212 207 382 200 337 170 278 297 260 337 329 245 174 307 242 237 164 232 255 186 139 287 173 187 225 199 188 202 155 180 170 319 285 163 209 196 203 179 161 194 204 208 144 215 287 258 285 190 214 190 155 196 222 235 218 160 252 203 146 198 306 321 233 149 155 186 200 199 264 201 217 283 220 302 258 279 219 184 254 182 169 182 349 219 182 12276 1085.9100000000 157 12276 7 7 1085.3000000000 1086.9100000000 1.6100000000 27 10565 1.0000000000 1 1 1085.9100000000 87.5714285714 7 60 87.5714285714 False False 117 53 63 61 56 111 152 12277 1134.4100000000 157 12277 73 59 1133.3200000000 1135.5700000000 2.2500000000 36 10566 1.0000000000 1 1 1134.4100000000 137.8644067796 59 100 137.8644067796 False False 91 145 73 97 105 430 81 242 180 83 120 120 169 185 119 60 131 63 111 733 184 80 78 115 127 152 105 82 268 135 64 117 84 94 79 136 138 150 51 69 128 104 63 173 83 121 61 75 146 449 128 159 182 76 96 58 263 52 71 12278 1148.7300000000 157 12278 10 8 1147.8600000000 1149.5800000000 1.7200000000 40 10564 1.0000000000 1 1 1148.7300000000 108.3750000000 8 80 108.3750000000 False False 239 63 181 64 82 56 121 61 12279 1178.1500000000 157 12279 32 31 1177.0700000000 1179.0900000000 2.0200000000 49 114 0.7333333333 20 30 1178.2800000000 974.8269206970 31 100 545.7096774193 False False 959 79 548 973 146 890 388 122 183 617 743 736 624 90 1065 1066 948 891 671 79 988 677 419 293 75 707 1014 148 450 243 85 12280 1197.8600000000 157 12280 84 68 1196.9200000000 1199.9100000000 2.9900000000 53 10567 1.0000000000 1 1 1197.8600000000 167.3823529411 68 100 167.3823529411 False False 141 167 147 57 453 217 314 141 134 194 158 138 105 146 226 210 213 157 309 132 122 117 105 248 139 100 122 121 113 259 148 142 255 94 174 196 94 188 279 69 145 76 130 223 90 165 193 100 101 93 159 236 91 208 146 329 153 188 350 196 68 372 92 90 184 89 68 203 12281 1240.5900000000 157 12281 7 6 1239.1000000000 1241.1300000000 2.0300000000 68 10568 1.0000000000 1 1 1240.5900000000 71.0000000000 6 33 71.0000000000 False False 70 70 68 92 65 61 12282 1253.7600000000 157 12282 12 10 1253.0100000000 1254.6400000000 1.6300000000 71 213 1.0000000000 1 2 1253.7800000000 111.2370673740 10 83 76.5000000000 False False 71 82 64 76 87 77 67 95 58 88 12283 1259.2100000000 157 12283 35 31 1258.4500000000 1260.0300000000 1.5800000000 72 6003 4.0000000000 1 1 1259.2100000000 83.5161290322 31 100 83.5161290322 False False 54 52 50 88 242 79 71 50 53 113 57 180 69 67 64 54 68 67 56 65 63 56 125 59 77 136 66 220 78 58 52